Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_methanol.com Output=isavuconazole_2113413_wB97XD_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-128774.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= 128776. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 30-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=methanol) ---------------------------------------------------------------------- 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=3,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 = 0.00982 SCF Done: E(RwB97XD) = -1754.31406960 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09320 -24.85582 -24.84586 -19.30327 -14.56041 Alpha occ. eigenvalues -- -14.49877 -14.46761 -14.46481 -14.45844 -10.41149 Alpha occ. eigenvalues -- -10.40979 -10.39857 -10.38923 -10.38060 -10.36933 Alpha occ. eigenvalues -- -10.36236 -10.36216 -10.35687 -10.35535 -10.35301 Alpha occ. eigenvalues -- -10.35233 -10.34220 -10.34066 -10.33807 -10.33058 Alpha occ. eigenvalues -- -10.32981 -10.32708 -10.32244 -10.31851 -10.29441 Alpha occ. eigenvalues -- -8.11183 -6.06102 -6.05721 -6.05416 -1.34107 Alpha occ. eigenvalues -- -1.33588 -1.20606 -1.17212 -1.08774 -1.02577 Alpha occ. eigenvalues -- -1.01981 -1.01017 -0.98458 -0.96321 -0.95079 Alpha occ. eigenvalues -- -0.91380 -0.90921 -0.86859 -0.86427 -0.85819 Alpha occ. eigenvalues -- -0.85086 -0.81988 -0.76097 -0.74559 -0.73855 Alpha occ. eigenvalues -- -0.72342 -0.72045 -0.71515 -0.70542 -0.67679 Alpha occ. eigenvalues -- -0.66276 -0.65546 -0.65187 -0.64469 -0.62939 Alpha occ. eigenvalues -- -0.62747 -0.61150 -0.60342 -0.58547 -0.58204 Alpha occ. eigenvalues -- -0.57586 -0.56632 -0.56102 -0.55586 -0.55176 Alpha occ. eigenvalues -- -0.54182 -0.53648 -0.53142 -0.52612 -0.52495 Alpha occ. eigenvalues -- -0.52222 -0.50940 -0.50533 -0.49807 -0.49516 Alpha occ. eigenvalues -- -0.48922 -0.47661 -0.46700 -0.46590 -0.46341 Alpha occ. eigenvalues -- -0.45587 -0.45285 -0.44402 -0.44232 -0.42343 Alpha occ. eigenvalues -- -0.41581 -0.40977 -0.38770 -0.38245 -0.38018 Alpha occ. eigenvalues -- -0.37472 -0.36709 -0.36214 -0.35438 -0.34972 Alpha occ. eigenvalues -- -0.32923 -0.30965 -0.29328 Alpha virt. eigenvalues -- -0.03337 -0.00151 0.03471 0.05271 0.06554 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.15638 1.17859 1.19068 1.19127 1.19407 Alpha virt. eigenvalues -- 1.21742 1.23005 1.23417 1.25263 1.26475 Alpha virt. eigenvalues -- 1.27493 1.28071 1.28795 1.29217 1.30447 Alpha virt. eigenvalues -- 1.31241 1.31787 1.32444 1.33572 1.35549 Alpha virt. eigenvalues -- 1.36880 1.37608 1.39169 1.39967 1.40475 Alpha virt. eigenvalues -- 1.41716 1.42832 1.43027 1.43512 1.44424 Alpha virt. eigenvalues -- 1.45287 1.45755 1.46075 1.46199 1.47770 Alpha virt. eigenvalues -- 1.48168 1.49301 1.49713 1.50408 1.51202 Alpha virt. eigenvalues -- 1.51719 1.53114 1.53716 1.55442 1.56394 Alpha virt. eigenvalues -- 1.56909 1.58046 1.59365 1.59811 1.59931 Alpha virt. eigenvalues -- 1.60430 1.61040 1.61897 1.62279 1.64683 Alpha virt. eigenvalues -- 1.66424 1.69469 1.71133 1.73201 1.73918 Alpha virt. eigenvalues -- 1.74002 1.75021 1.76489 1.79310 1.80142 Alpha virt. eigenvalues -- 1.80347 1.81603 1.83297 1.83665 1.85206 Alpha virt. eigenvalues -- 1.86084 1.86867 1.88003 1.88433 1.88694 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2.55227 Alpha virt. eigenvalues -- 2.55875 2.56634 2.57316 2.57894 2.58191 Alpha virt. eigenvalues -- 2.58883 2.61449 2.61750 2.62155 2.64542 Alpha virt. eigenvalues -- 2.65296 2.65837 2.67253 2.67571 2.67714 Alpha virt. eigenvalues -- 2.68163 2.69226 2.70371 2.70610 2.71124 Alpha virt. eigenvalues -- 2.72116 2.72589 2.73204 2.75099 2.75659 Alpha virt. eigenvalues -- 2.76093 2.77143 2.78256 2.78611 2.81662 Alpha virt. eigenvalues -- 2.82465 2.84085 2.85391 2.86083 2.87341 Alpha virt. eigenvalues -- 2.88877 2.91174 2.91753 2.91830 2.94189 Alpha virt. eigenvalues -- 2.94592 2.95642 2.97716 2.98572 3.00965 Alpha virt. eigenvalues -- 3.03424 3.04852 3.05775 3.10594 3.12323 Alpha virt. eigenvalues -- 3.13723 3.13783 3.14356 3.17120 3.18187 Alpha virt. eigenvalues -- 3.20757 3.24248 3.26434 3.27709 3.28050 Alpha virt. eigenvalues -- 3.34070 3.34767 3.35044 3.38981 3.44986 Alpha virt. eigenvalues -- 3.48289 3.49499 3.51439 3.54115 3.56057 Alpha virt. eigenvalues -- 3.58294 3.60634 3.61407 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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 -0.000235 0.000003 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.011073 -0.000061 0.000002 0.000000 -0.000015 -0.000017 23 C -0.068893 -0.017844 0.000122 0.000005 -0.000225 0.011125 24 C 0.345961 -0.046981 0.006101 0.000459 0.006262 -0.040933 25 C 4.804605 0.548582 -0.029699 -0.020456 -0.032992 0.502157 26 C 0.548582 4.947453 0.512955 -0.042762 -0.046620 -0.061915 27 C -0.029699 0.512955 4.850239 0.540000 -0.029404 -0.045545 28 C -0.020456 -0.042762 0.540000 4.907963 0.537089 -0.040896 29 C -0.032992 -0.046620 -0.029404 0.537089 4.872898 0.494208 30 C 0.502157 -0.061915 -0.045545 -0.040896 0.494208 4.976740 31 C 0.000890 0.004820 -0.038655 0.241377 -0.038634 0.004447 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 -0.004898 0.002367 0.000087 0.000000 0.000002 -0.000191 38 H -0.033388 0.376501 -0.029382 0.003001 0.000480 0.004087 39 H 0.002184 -0.024908 0.381383 -0.038096 0.003398 0.000504 40 H 0.002418 0.000452 0.003466 -0.038901 0.381952 -0.025251 41 H -0.039132 0.004024 0.000423 0.003164 -0.031615 0.379809 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 0.001382 -0.000001 0.003259 2 F -0.000000 -0.000000 -0.000000 -0.001108 0.000402 0.000000 3 F 0.000000 0.000000 0.001601 -0.000009 -0.000008 0.000638 4 O 0.000000 0.000006 0.000000 0.007044 0.000000 0.001338 5 H -0.000000 -0.000030 -0.000013 0.000243 -0.000000 -0.000098 6 N 0.000000 -0.037636 -0.027077 0.000000 0.000000 0.000000 7 N 0.000000 -0.044486 0.002464 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004491 -0.038918 0.000010 -0.000000 0.000093 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000001 -0.000119 10 N 0.918474 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405333 0.005085 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005474 0.394559 -0.000000 -0.000000 -0.000001 13 C 0.000000 -0.000105 0.001154 0.000216 0.000000 -0.003782 14 C -0.000000 0.000000 -0.000036 -0.003070 -0.000007 -0.024774 15 C 0.000000 0.000000 0.000062 -0.036374 0.000129 -0.020354 16 C 0.000000 0.000000 -0.000001 0.373531 0.002719 0.002202 17 C 0.000000 -0.000000 -0.000000 -0.023209 -0.041519 0.000084 18 C -0.000000 -0.000000 0.000000 0.004542 0.369932 0.000047 19 C -0.000000 0.000000 0.000000 0.000573 -0.024337 0.000063 20 C 0.000000 0.000000 -0.000015 0.002989 0.003049 -0.007237 21 C -0.000000 0.000000 0.000003 -0.000609 0.000115 0.387593 22 C 0.000000 0.000000 0.000000 0.000941 -0.000007 -0.018515 23 C -0.000000 -0.000000 -0.000000 -0.000072 0.000000 0.000010 24 C -0.000005 0.000000 0.000000 -0.000001 0.000000 0.000437 25 C 0.000890 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004820 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038655 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241377 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038634 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004447 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.648158 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.486867 -0.000083 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000083 0.455695 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.495903 -0.000086 -0.000098 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.513024 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000098 -0.000002 0.467750 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000183 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004107 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004249 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 0.001027 -0.000011 0.000000 0.001223 43 H -0.000000 -0.000001 -0.000009 -0.000008 -0.000000 0.000542 37 38 39 40 41 42 1 S -0.026050 -0.000006 -0.000000 -0.000000 0.000102 -0.000011 2 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.008900 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002639 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000054 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000206 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003310 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.033951 9 N 0.003904 0.000022 0.000001 -0.000004 0.016265 -0.000003 10 N 0.000000 -0.000000 0.000521 0.000508 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000220 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002133 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.385111 14 C -0.000002 0.000000 -0.000000 -0.000000 0.000001 -0.026924 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000915 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000191 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 0.000102 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000459 21 C -0.000059 0.000000 0.000000 -0.000000 -0.000029 0.000810 22 C 0.001971 -0.000002 -0.000000 0.000000 -0.000287 0.000239 23 C 0.364091 0.004314 0.000003 0.000001 0.000585 -0.000000 24 C -0.005116 -0.009023 -0.000148 -0.000144 -0.009736 0.000000 25 C -0.004898 -0.033388 0.002184 0.002418 -0.039132 0.000000 26 C 0.002367 0.376501 -0.024908 0.000452 0.004024 -0.000000 27 C 0.000087 -0.029382 0.381383 0.003466 0.000423 -0.000000 28 C 0.000000 0.003001 -0.038096 -0.038901 0.003164 0.000000 29 C 0.000002 0.000480 0.003398 0.381952 -0.031615 -0.000000 30 C -0.000191 0.004087 0.000504 -0.025251 0.379809 -0.000000 31 C 0.000000 -0.000183 -0.004107 -0.004249 -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 0.001027 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 0.001223 37 H 0.458830 0.001805 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001805 0.527761 -0.003648 0.000013 -0.000118 0.000000 39 H -0.000001 -0.003648 0.508209 -0.000118 0.000013 0.000000 40 H 0.000000 0.000013 -0.000118 0.510130 -0.003667 0.000000 41 H -0.000008 -0.000118 0.000013 -0.003667 0.517125 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490538 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018234 43 1 S 0.000054 2 F -0.000000 3 F 0.000269 4 O 0.000207 5 H 0.000079 6 N -0.000135 7 N 0.000199 8 N -0.041042 9 N -0.000003 10 N 0.000000 11 C 0.000118 12 C 0.000955 13 C 0.389407 14 C -0.041117 15 C 0.005095 16 C -0.000075 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000072 21 C -0.003872 22 C -0.000054 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000009 34 H -0.000008 35 H -0.000000 36 H 0.000542 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018234 43 H 0.504677 Mulliken charges: 1 1 S 0.323513 2 F -0.297726 3 F -0.287567 4 O -0.574765 5 H 0.366384 6 N -0.513369 7 N -0.334306 8 N -0.265028 9 N -0.493284 10 N -0.517282 11 C 0.208719 12 C 0.272598 13 C -0.111237 14 C 0.313406 15 C -0.137456 16 C -0.147281 17 C 0.333440 18 C -0.175274 19 C -0.150326 20 C 0.348148 21 C -0.167080 22 C 0.096122 23 C -0.391080 24 C 0.256203 25 C 0.069899 26 C -0.160702 27 C -0.122107 28 C 0.044824 29 C -0.117648 30 C -0.150053 31 C 0.267835 32 H 0.180166 33 H 0.204501 34 H 0.177251 35 H 0.176599 36 H 0.209659 37 H 0.203267 38 H 0.157767 39 H 0.174812 40 H 0.173395 41 H 0.163186 42 H 0.189007 43 H 0.202871 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323513 2 F -0.297726 3 F -0.287567 4 O -0.208381 6 N -0.513369 7 N -0.334306 8 N -0.265028 9 N -0.493284 10 N -0.517282 11 C 0.388885 12 C 0.477099 13 C 0.280641 14 C 0.313406 15 C -0.137456 16 C 0.029970 17 C 0.333440 18 C 0.001326 19 C -0.150326 20 C 0.348148 21 C 0.042579 22 C 0.096122 23 C -0.187813 24 C 0.256203 25 C 0.069899 26 C -0.002935 27 C 0.052705 28 C 0.044824 29 C 0.055746 30 C 0.013132 31 C 0.267835 Electronic spatial extent (au): = 100003.9899 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3833 Y= -5.0469 Z= -2.9558 Tot= 6.7568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.2518 YY= -248.6192 ZZ= -297.6073 XY= 26.4971 XZ= 33.5968 YZ= -73.5715 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.9076 YY= -14.4597 ZZ= -63.4479 XY= 26.4971 XZ= 33.5968 YZ= -73.5715 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -942.2277 YYY= -4820.3480 ZZZ= -6296.8823 XYY= -160.4811 XXY= -1165.7810 XXZ= -1068.9209 XZZ= -105.5213 YZZ= -2984.8444 YYZ= -2135.8566 XYZ= 306.0231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7362.4974 YYYY= -71489.2491 ZZZZ= -116848.6267 XXXY= -6672.3193 XXXZ= -3741.2490 YYYX= -6458.7114 YYYZ= -37764.5449 ZZZX= -1938.7451 ZZZY= -59013.1742 XXYY= -10425.5720 XXZZ= -12130.9094 YYZZ= -39643.0269 XXYZ= -8083.3838 YYXZ= 1086.2361 ZZXY= 1.5107 N-N= 2.860738505755D+03 E-N=-9.827525307105D+03 KE= 1.741411085081D+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 -0.000451805 0.000966453 0.001168848 2 9 -0.002316149 -0.000826081 -0.000753439 3 9 -0.002199939 0.000549202 0.000825909 4 8 -0.000396569 -0.000163733 -0.003224268 5 1 -0.000698951 0.000682962 0.002771629 6 7 -0.000487034 -0.000657326 -0.001730254 7 7 0.000873926 0.001147773 -0.001155632 8 7 -0.000110698 0.000720693 -0.002575854 9 7 0.000138356 0.001229528 0.000239690 10 7 -0.000376793 0.000589378 0.001293209 11 6 -0.001821641 -0.003565328 -0.001341241 12 6 0.000636103 0.002297187 0.005433926 13 6 0.001271852 0.001180288 0.001587458 14 6 0.002168344 -0.001521454 0.001450289 15 6 -0.001908775 0.001196376 -0.001702807 16 6 0.000774770 0.000304546 0.000315359 17 6 0.002442523 0.001786431 0.001118912 18 6 -0.002263283 -0.002408905 0.000846069 19 6 0.001060250 0.004641878 -0.000504181 20 6 0.001948619 -0.004387150 -0.000425539 21 6 0.001541007 0.000018144 -0.000133311 22 6 0.000438428 -0.000168469 -0.001983936 23 6 -0.000790544 -0.000988260 0.000932959 24 6 -0.000153290 -0.000913679 -0.000356965 25 6 -0.000134113 0.000095077 0.000062124 26 6 -0.000308783 -0.001706678 0.000201694 27 6 -0.000713031 -0.001133835 0.001273307 28 6 0.000204548 -0.000302567 -0.000735621 29 6 0.000404593 0.002347799 0.000288637 30 6 0.000135750 0.000519058 -0.000015407 31 6 0.000637086 -0.000844876 -0.002104408 32 1 -0.000058480 -0.000088247 0.000266123 33 1 0.000267855 -0.000637439 0.000402545 34 1 0.000243960 0.000095172 0.000175503 35 1 0.000020585 0.000004368 -0.000723532 36 1 0.000086154 -0.000539736 -0.000659567 37 1 0.000353615 0.000013500 -0.000307127 38 1 -0.000111322 0.000684915 0.000343444 39 1 0.000222643 -0.000192921 -0.000720002 40 1 0.000136864 -0.000343754 -0.000548459 41 1 -0.000300259 0.000275682 0.000730429 42 1 0.000128712 -0.000948807 0.000212828 43 1 -0.000535081 0.000992834 -0.000239339 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433926 RMS 0.001342555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004015889 RMS 0.000779843 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=-5.54519678D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01762951 RMS(Int)= 0.00017292 Iteration 2 RMS(Cart)= 0.00025161 RMS(Int)= 0.00001188 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00005 0.00000 -0.00023 -0.00023 3.29407 R2 3.24247 -0.00066 0.00000 -0.00219 -0.00219 3.24028 R3 2.53065 0.00257 0.00000 0.00447 0.00447 2.53512 R4 2.55497 -0.00217 0.00000 -0.00397 -0.00397 2.55101 R5 1.85347 -0.00294 0.00000 -0.00573 -0.00573 1.84775 R6 2.60489 -0.00009 0.00000 -0.00019 -0.00019 2.60470 R7 2.55715 0.00175 0.00000 0.00363 0.00363 2.56078 R8 2.49298 0.00402 0.00000 0.00673 0.00673 2.49971 R9 2.56096 0.00094 0.00000 0.00127 0.00127 2.56223 R10 2.49712 -0.00083 0.00000 -0.00138 -0.00138 2.49574 R11 2.53803 -0.00257 0.00000 -0.00475 -0.00475 2.53328 R12 2.74362 0.00074 0.00000 0.00194 0.00194 2.74557 R13 2.45741 0.00120 0.00000 0.00188 0.00188 2.45930 R14 2.60032 0.00167 0.00000 0.00349 0.00349 2.60381 R15 2.19078 0.00147 0.00000 0.00115 0.00115 2.19193 R16 2.04202 -0.00012 0.00000 -0.00032 -0.00032 2.04169 R17 2.04113 -0.00035 0.00000 -0.00096 -0.00096 2.04016 R18 2.86871 -0.00007 0.00000 -0.00022 -0.00022 2.86849 R19 2.05533 -0.00077 0.00000 -0.00218 -0.00218 2.05315 R20 2.06804 -0.00110 0.00000 -0.00321 -0.00321 2.06483 R21 2.94582 0.00173 0.00000 0.00699 0.00698 2.95280 R22 2.78604 -0.00098 0.00000 -0.00414 -0.00415 2.78189 R23 2.80845 -0.00108 0.00000 -0.00361 -0.00362 2.80483 R24 2.78914 -0.00082 0.00000 -0.00245 -0.00244 2.78670 R25 2.98343 0.00021 0.00000 0.00203 0.00205 2.98548 R26 2.54307 0.00008 0.00000 -0.00007 -0.00008 2.54299 R27 2.04552 -0.00014 0.00000 -0.00038 -0.00038 2.04514 R28 2.74978 -0.00098 0.00000 -0.00257 -0.00257 2.74722 R29 2.53792 0.00227 0.00000 0.00430 0.00430 2.54223 R30 2.05689 -0.00026 0.00000 -0.00075 -0.00075 2.05615 R31 2.51148 0.00269 0.00000 0.00473 0.00474 2.51622 R32 2.79130 0.00012 0.00000 0.00034 0.00034 2.79165 R33 2.05212 -0.00059 0.00000 -0.00168 -0.00168 2.05045 R34 2.58369 -0.00015 0.00000 -0.00031 -0.00031 2.58339 R35 2.04219 -0.00033 0.00000 -0.00092 -0.00092 2.04127 R36 2.78839 0.00011 0.00000 0.00031 0.00031 2.78870 R37 2.64494 0.00088 0.00000 0.00193 0.00193 2.64686 R38 2.64437 0.00114 0.00000 0.00247 0.00247 2.64684 R39 2.61859 -0.00055 0.00000 -0.00113 -0.00113 2.61746 R40 2.05106 -0.00071 0.00000 -0.00201 -0.00201 2.04906 R41 2.64375 0.00097 0.00000 0.00213 0.00213 2.64589 R42 2.04986 -0.00049 0.00000 -0.00137 -0.00137 2.04848 R43 2.64298 0.00066 0.00000 0.00144 0.00144 2.64442 R44 2.71379 -0.00088 0.00000 -0.00220 -0.00220 2.71159 R45 2.61963 -0.00064 0.00000 -0.00135 -0.00135 2.61828 R46 2.05002 -0.00041 0.00000 -0.00117 -0.00117 2.04885 R47 2.04836 -0.00048 0.00000 -0.00135 -0.00135 2.04701 A1 1.55079 0.00142 0.00000 0.00501 0.00500 1.55579 A2 1.86633 0.00009 0.00000 0.00055 0.00055 1.86689 A3 1.79181 0.00099 0.00000 0.00656 0.00656 1.79837 A4 1.79084 0.00176 0.00000 0.00584 0.00584 1.79668 A5 1.90687 0.00076 0.00000 0.00200 0.00199 1.90886 A6 2.09400 0.00014 0.00000 0.00112 0.00112 2.09512 A7 2.28212 -0.00091 0.00000 -0.00307 -0.00307 2.27905 A8 1.95122 -0.00036 0.00000 -0.00053 -0.00054 1.95068 A9 2.00509 -0.00219 0.00000 -0.00890 -0.00890 1.99619 A10 2.15507 0.00136 0.00000 0.00611 0.00611 2.16118 A11 2.12303 0.00083 0.00000 0.00278 0.00278 2.12582 A12 1.93012 -0.00133 0.00000 -0.00547 -0.00549 1.92464 A13 2.20842 0.00113 0.00000 0.00569 0.00569 2.21410 A14 2.14460 0.00020 0.00000 -0.00016 -0.00016 2.14444 A15 1.93140 -0.00142 0.00000 -0.00597 -0.00597 1.92543 A16 1.88525 0.00057 0.00000 0.00503 0.00503 1.89028 A17 1.90221 0.00051 0.00000 0.00112 0.00111 1.90331 A18 1.95784 0.00068 0.00000 0.00533 0.00534 1.96318 A19 1.87789 0.00012 0.00000 -0.00218 -0.00218 1.87571 A20 1.90869 -0.00045 0.00000 -0.00348 -0.00348 1.90521 A21 1.97137 0.00046 0.00000 0.00242 0.00241 1.97377 A22 2.01749 -0.00152 0.00000 -0.01172 -0.01170 2.00579 A23 2.00158 -0.00028 0.00000 0.00370 0.00371 2.00529 A24 2.12045 0.00112 0.00000 0.00611 0.00612 2.12656 A25 2.10680 -0.00002 0.00000 -0.00198 -0.00198 2.10481 A26 2.03690 -0.00021 0.00000 -0.00217 -0.00219 2.03471 A27 2.16313 0.00083 0.00000 0.00861 0.00860 2.17173 A28 1.94159 -0.00038 0.00000 -0.00137 -0.00139 1.94020 A29 2.07753 -0.00005 0.00000 -0.00405 -0.00406 2.07348 A30 2.09247 0.00049 0.00000 0.00143 0.00144 2.09391 A31 2.10162 0.00071 0.00000 0.00155 0.00155 2.10317 A32 2.08047 -0.00062 0.00000 -0.00242 -0.00242 2.07805 A33 2.10094 -0.00009 0.00000 0.00089 0.00089 2.10183 A34 2.11352 -0.00023 0.00000 -0.00023 -0.00024 2.11328 A35 2.07709 -0.00021 0.00000 -0.00010 -0.00011 2.07698 A36 2.07640 0.00046 0.00000 0.00128 0.00128 2.07768 A37 2.01479 0.00011 0.00000 0.00162 0.00158 2.01638 A38 2.07019 -0.00005 0.00000 0.00064 0.00059 2.07077 A39 2.17707 0.00001 0.00000 0.00133 0.00127 2.17833 A40 2.16290 -0.00192 0.00000 -0.00650 -0.00646 2.15643 A41 2.06803 0.00078 0.00000 0.00363 0.00359 2.07162 A42 2.13121 -0.00184 0.00000 -0.00679 -0.00683 2.12438 A43 2.07454 0.00111 0.00000 0.00504 0.00503 2.07957 A44 2.19181 -0.00083 0.00000 -0.00058 -0.00057 2.19124 A45 2.03283 0.00014 0.00000 -0.00453 -0.00453 2.02829 A46 2.14347 -0.00163 0.00000 -0.00684 -0.00684 2.13663 A47 1.93356 0.00073 0.00000 0.00310 0.00312 1.93668 A48 1.93759 0.00067 0.00000 0.00436 0.00436 1.94195 A49 1.99368 -0.00095 0.00000 -0.00347 -0.00348 1.99020 A50 2.19710 -0.00007 0.00000 -0.00040 -0.00040 2.19670 A51 2.09233 0.00101 0.00000 0.00391 0.00391 2.09624 A52 1.93439 -0.00080 0.00000 -0.00394 -0.00395 1.93044 A53 2.10414 0.00011 0.00000 0.00015 0.00015 2.10430 A54 2.24459 0.00069 0.00000 0.00378 0.00378 2.24838 A55 1.99460 0.00069 0.00000 0.00308 0.00307 1.99766 A56 2.07606 0.00053 0.00000 0.00197 0.00197 2.07803 A57 2.21248 -0.00122 0.00000 -0.00501 -0.00500 2.20747 A58 2.12200 -0.00103 0.00000 -0.00417 -0.00417 2.11782 A59 2.08641 0.00045 0.00000 0.00173 0.00173 2.08814 A60 2.07477 0.00058 0.00000 0.00244 0.00244 2.07722 A61 2.10899 -0.00037 0.00000 -0.00150 -0.00151 2.10749 A62 2.09979 0.00049 0.00000 0.00263 0.00263 2.10242 A63 2.07432 -0.00011 0.00000 -0.00110 -0.00110 2.07322 A64 2.09119 -0.00063 0.00000 -0.00261 -0.00261 2.08858 A65 2.10156 -0.00031 0.00000 -0.00256 -0.00256 2.09900 A66 2.09042 0.00093 0.00000 0.00517 0.00517 2.09560 A67 2.09137 0.00137 0.00000 0.00566 0.00566 2.09703 A68 2.09453 -0.00053 0.00000 -0.00220 -0.00220 2.09233 A69 2.09728 -0.00084 0.00000 -0.00346 -0.00346 2.09383 A70 2.09302 -0.00101 0.00000 -0.00439 -0.00439 2.08863 A71 2.08961 0.00103 0.00000 0.00549 0.00549 2.09510 A72 2.10056 -0.00003 0.00000 -0.00110 -0.00110 2.09946 A73 2.10699 0.00006 0.00000 0.00042 0.00042 2.10741 A74 2.07561 0.00067 0.00000 0.00413 0.00413 2.07974 A75 2.10058 -0.00073 0.00000 -0.00455 -0.00455 2.09603 A76 3.14075 0.00004 0.00000 0.00259 0.00259 3.14334 A77 3.14171 -0.00001 0.00000 -0.00036 -0.00036 3.14135 D1 0.01099 -0.00018 0.00000 -0.00958 -0.00958 0.00141 D2 3.13942 -0.00012 0.00000 -0.00659 -0.00660 3.13282 D3 -0.01188 0.00015 0.00000 0.00875 0.00875 -0.00312 D4 3.11921 0.00015 0.00000 0.00748 0.00749 3.12670 D5 -0.84343 -0.00014 0.00000 0.00017 0.00017 -0.84327 D6 1.70980 0.00036 0.00000 -0.00225 -0.00221 1.70759 D7 2.93331 -0.00035 0.00000 -0.00462 -0.00465 2.92866 D8 -0.00861 0.00003 0.00000 0.00036 0.00037 -0.00824 D9 3.13364 0.00005 0.00000 0.00233 0.00233 3.13597 D10 0.00863 -0.00011 0.00000 -0.00447 -0.00447 0.00416 D11 -3.12290 -0.00029 0.00000 -0.01118 -0.01121 -3.13410 D12 0.00077 -0.00013 0.00000 -0.00631 -0.00634 -0.00557 D13 3.12329 -0.00011 0.00000 -0.00429 -0.00432 3.11897 D14 0.00497 0.00007 0.00000 0.00370 0.00369 0.00867 D15 -3.13726 0.00005 0.00000 0.00178 0.00178 -3.13548 D16 -0.00626 0.00017 0.00000 0.00713 0.00711 0.00085 D17 3.12569 0.00035 0.00000 0.01359 0.01357 3.13927 D18 -3.12605 0.00012 0.00000 0.00475 0.00473 -3.12132 D19 0.00591 0.00030 0.00000 0.01121 0.01119 0.01710 D20 -0.86171 0.00039 0.00000 0.02038 0.02038 -0.84133 D21 -3.01110 0.00008 0.00000 0.01421 0.01422 -2.99688 D22 1.19999 0.00001 0.00000 0.01488 0.01488 1.21486 D23 2.25611 0.00045 0.00000 0.02298 0.02298 2.27909 D24 0.10672 0.00013 0.00000 0.01681 0.01681 0.12353 D25 -1.96538 0.00006 0.00000 0.01748 0.01747 -1.94791 D26 -0.00685 0.00015 0.00000 0.00759 0.00757 0.00073 D27 -3.13614 0.00011 0.00000 0.00482 0.00481 -3.13133 D28 -0.00270 -0.00003 0.00000 -0.00056 -0.00056 -0.00327 D29 -3.13405 -0.00007 0.00000 -0.00440 -0.00441 -3.13846 D30 1.16527 -0.00027 0.00000 -0.00053 -0.00053 1.16474 D31 -1.34898 0.00022 0.00000 0.00888 0.00888 -1.34010 D32 -2.65407 -0.00013 0.00000 0.00702 0.00703 -2.64704 D33 -3.01116 -0.00007 0.00000 0.00535 0.00535 -3.00582 D34 0.75778 0.00041 0.00000 0.01476 0.01476 0.77253 D35 -0.54731 0.00007 0.00000 0.01290 0.01291 -0.53441 D36 -0.91120 -0.00014 0.00000 0.00284 0.00283 -0.90838 D37 2.85774 0.00034 0.00000 0.01225 0.01224 2.86998 D38 1.55265 -0.00000 0.00000 0.01038 0.01039 1.56304 D39 -0.04465 0.00041 0.00000 0.01391 0.01391 -0.03074 D40 -2.59000 0.00010 0.00000 0.00495 0.00493 -2.58507 D41 2.45427 0.00060 0.00000 0.00916 0.00917 2.46343 D42 -0.09109 0.00029 0.00000 0.00019 0.00018 -0.09090 D43 0.07452 0.00035 0.00000 0.00842 0.00842 0.08295 D44 2.65918 0.00055 0.00000 0.00804 0.00806 2.66724 D45 -2.37848 -0.00005 0.00000 0.00126 0.00126 -2.37722 D46 0.20618 0.00014 0.00000 0.00088 0.00089 0.20707 D47 -2.92735 -0.00057 0.00000 -0.00691 -0.00689 -2.93424 D48 0.23284 -0.00060 0.00000 -0.00781 -0.00780 0.22505 D49 -0.30917 0.00009 0.00000 0.00437 0.00436 -0.30482 D50 2.85102 0.00007 0.00000 0.00347 0.00345 2.85447 D51 2.23595 0.00036 0.00000 -0.00117 -0.00116 2.23479 D52 -0.88704 0.00034 0.00000 -0.00207 -0.00207 -0.88911 D53 0.12020 0.00010 0.00000 -0.00665 -0.00665 0.11355 D54 3.11798 0.00029 0.00000 0.00710 0.00714 3.12512 D55 -2.45308 -0.00022 0.00000 -0.01473 -0.01476 -2.46784 D56 0.54470 -0.00003 0.00000 -0.00098 -0.00097 0.54373 D57 1.29075 -0.00028 0.00000 -0.00701 -0.00703 1.28372 D58 -1.99466 -0.00008 0.00000 0.00674 0.00676 -1.98790 D59 -0.20295 -0.00036 0.00000 -0.00452 -0.00452 -0.20746 D60 -2.55073 -0.00051 0.00000 -0.00777 -0.00777 -2.55849 D61 2.29029 -0.00039 0.00000 -0.01173 -0.01172 2.27857 D62 -0.05749 -0.00054 0.00000 -0.01498 -0.01498 -0.07246 D63 3.13938 -0.00027 0.00000 -0.00816 -0.00817 3.13121 D64 -0.19637 -0.00015 0.00000 -0.00257 -0.00257 -0.19893 D65 -0.02103 -0.00025 0.00000 -0.00728 -0.00729 -0.02832 D66 2.92641 -0.00013 0.00000 -0.00169 -0.00169 2.92472 D67 -2.81986 0.00009 0.00000 0.00394 0.00394 -2.81592 D68 0.53069 -0.00027 0.00000 -0.01371 -0.01372 0.51697 D69 0.51178 -0.00003 0.00000 -0.00152 -0.00152 0.51026 D70 -2.42085 -0.00039 0.00000 -0.01917 -0.01918 -2.44003 D71 -0.27920 0.00016 0.00000 0.00468 0.00465 -0.27455 D72 2.63893 0.00053 0.00000 0.02347 0.02346 2.66239 D73 2.73173 0.00031 0.00000 0.01174 0.01170 2.74343 D74 -0.26060 -0.00013 0.00000 -0.00348 -0.00346 -0.26406 D75 -0.10239 0.00011 0.00000 -0.00026 -0.00026 -0.10265 D76 3.02536 0.00015 0.00000 0.00283 0.00284 3.02819 D77 1.22455 -0.00014 0.00000 -0.00035 -0.00035 1.22420 D78 -1.93088 -0.00009 0.00000 0.00275 0.00274 -1.92814 D79 -2.71242 0.00003 0.00000 0.00241 0.00241 -2.71001 D80 0.41533 0.00008 0.00000 0.00550 0.00550 0.42083 D81 0.01094 -0.00011 0.00000 -0.00666 -0.00665 0.00428 D82 3.14133 -0.00005 0.00000 -0.00242 -0.00242 3.13892 D83 -3.11908 -0.00010 0.00000 -0.00523 -0.00522 -3.12430 D84 0.01132 -0.00003 0.00000 -0.00099 -0.00099 0.01033 D85 -2.96059 0.00003 0.00000 0.00156 0.00156 -2.95903 D86 0.18185 0.00003 0.00000 0.00159 0.00159 0.18344 D87 0.19267 -0.00004 0.00000 -0.00286 -0.00286 0.18981 D88 -2.94808 -0.00004 0.00000 -0.00283 -0.00282 -2.95091 D89 -3.13159 -0.00002 0.00000 -0.00077 -0.00077 -3.13236 D90 0.02363 -0.00006 0.00000 -0.00258 -0.00258 0.02105 D91 0.00916 -0.00002 0.00000 -0.00080 -0.00080 0.00836 D92 -3.11880 -0.00006 0.00000 -0.00262 -0.00262 -3.12141 D93 3.13327 0.00003 0.00000 0.00118 0.00118 3.13445 D94 -0.00809 0.00004 0.00000 0.00179 0.00179 -0.00630 D95 -0.00750 0.00003 0.00000 0.00121 0.00121 -0.00629 D96 3.13433 0.00004 0.00000 0.00183 0.00183 3.13615 D97 -0.00449 -0.00000 0.00000 -0.00015 -0.00015 -0.00464 D98 -3.13984 -0.00001 0.00000 -0.00056 -0.00056 -3.14040 D99 3.12366 0.00004 0.00000 0.00167 0.00166 3.12533 D100 -0.01168 0.00003 0.00000 0.00125 0.00125 -0.01043 D101 -0.00195 0.00002 0.00000 0.00072 0.00071 -0.00124 D102 -3.13984 0.00000 0.00000 0.00005 0.00005 -3.13979 D103 3.13343 0.00002 0.00000 0.00110 0.00110 3.13453 D104 -0.00446 0.00001 0.00000 0.00043 0.00043 -0.00403 D105 0.00359 -0.00001 0.00000 -0.00031 -0.00031 0.00328 D106 -3.13946 -0.00002 0.00000 -0.00082 -0.00082 -3.14028 D107 3.14147 0.00001 0.00000 0.00036 0.00036 -3.14135 D108 -0.00158 -0.00000 0.00000 -0.00015 -0.00015 -0.00173 D109 0.00120 -0.00002 0.00000 -0.00067 -0.00067 0.00054 D110 -3.14063 -0.00003 0.00000 -0.00129 -0.00129 3.14127 D111 -3.13893 -0.00000 0.00000 -0.00015 -0.00016 -3.13909 D112 0.00243 -0.00002 0.00000 -0.00078 -0.00078 0.00165 Item Value Threshold Converged? Maximum Force 0.004016 0.000002 NO RMS Force 0.000780 0.000001 NO Maximum Displacement 0.123903 0.000006 NO RMS Displacement 0.017665 0.000004 NO Predicted change in Energy=-2.796376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646633 5.291475 7.266613 2 9 0 -1.129487 8.012255 3.892384 3 9 0 3.859968 9.728098 3.915293 4 8 0 3.109791 5.656234 4.842329 5 1 0 3.313100 5.423764 3.914597 6 7 0 5.314195 7.408465 0.947912 7 7 0 4.422903 6.012943 2.469677 8 7 0 4.996875 7.076429 3.084452 9 7 0 2.039997 7.528473 8.458620 10 7 0 -0.450896 9.366536 15.419400 11 6 0 4.634042 6.261669 1.189923 12 6 0 5.521682 7.894007 2.160748 13 6 0 4.951526 7.191401 4.532077 14 6 0 3.539914 6.951364 5.035934 15 6 0 2.425544 8.040133 4.916194 16 6 0 1.063327 7.561236 4.572641 17 6 0 0.102290 8.433325 4.216618 18 6 0 0.332624 9.855505 4.410987 19 6 0 1.617276 10.249232 4.344283 20 6 0 2.648896 9.410809 4.420229 21 6 0 3.072140 7.579914 6.282220 22 6 0 2.291268 6.909296 7.341867 23 6 0 1.008970 5.499886 8.844614 24 6 0 1.313847 6.742341 9.326521 25 6 0 0.935886 7.289460 10.643920 26 6 0 0.392040 6.472530 11.643271 27 6 0 0.031481 7.001104 12.871729 28 6 0 0.217517 8.366398 13.120249 29 6 0 0.766370 9.192168 12.132779 30 6 0 1.121028 8.652690 10.906858 31 6 0 -0.152328 8.918430 14.392040 32 1 0 4.287625 5.592951 0.415253 33 1 0 6.031320 8.811879 2.412412 34 1 0 0.848838 6.501931 4.628440 35 1 0 -0.488229 10.472492 4.770733 36 1 0 3.706005 8.358625 6.693510 37 1 0 0.443772 4.710076 9.317449 38 1 0 0.255953 5.410587 11.471525 39 1 0 -0.387714 6.361394 13.639926 40 1 0 0.910772 10.248910 12.327571 41 1 0 1.546172 9.285652 10.137441 42 1 0 5.330325 8.171445 4.808590 43 1 0 5.591741 6.422487 4.971169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.147320 0.000000 3 F 5.984465 5.276296 0.000000 4 O 2.855001 4.942135 4.242904 0.000000 5 H 3.745748 5.141727 4.338934 0.977785 0.000000 6 N 7.606487 7.110240 4.037427 4.805850 4.092021 7 N 5.589167 6.070451 4.026050 2.735139 1.914834 8 N 5.648066 6.249867 3.002366 2.944176 2.501107 9 N 2.565107 5.579443 5.365861 4.210379 5.167081 10 N 9.352736 11.626119 12.290596 11.760921 12.730813 11 C 6.840472 6.601978 4.476936 4.003744 3.141787 12 C 6.918023 6.873906 3.033745 4.244494 3.749123 13 C 4.691452 6.169418 2.829621 2.417640 2.488023 14 C 3.363877 4.923058 3.011399 1.378350 1.908507 15 C 3.699499 3.699622 2.430761 2.481255 2.938765 16 C 3.570651 2.339786 3.598416 2.808875 3.172268 17 C 4.643134 1.341529 3.985897 4.141112 4.411119 18 C 5.541804 2.409209 3.564281 5.052978 5.363764 19 C 5.755017 3.571132 2.342068 4.855026 5.132795 20 C 5.106402 4.063343 1.349936 3.806235 4.073494 21 C 2.870201 4.853030 3.292068 2.403175 3.211337 22 C 1.743146 4.981668 4.706153 2.913389 3.872612 23 C 1.714683 5.950595 7.092544 4.522851 5.442415 24 C 2.541452 6.091995 6.684225 4.951062 5.918157 25 C 3.987895 7.097284 7.731212 6.407164 7.376704 26 C 4.703618 8.047487 9.074519 7.369214 8.328559 27 C 6.078558 9.110374 10.114918 8.703788 9.668880 28 C 6.764804 9.332381 9.992642 9.177919 10.148190 29 C 6.298399 8.537598 8.796855 8.434756 9.392827 30 C 4.982510 7.394445 7.585531 7.050704 8.007674 31 C 8.195289 10.583891 11.247947 10.605673 11.575780 32 H 7.348937 6.876668 5.434391 4.581518 3.636445 33 H 7.428459 7.355737 2.795153 4.939426 4.596151 34 H 3.010256 2.595500 4.470306 2.423399 2.782913 35 H 6.134329 2.689884 4.493631 6.012255 6.377517 36 H 3.738565 5.598951 3.101234 3.329453 4.060805 37 H 2.447617 6.543001 8.126145 5.294296 6.158994 38 H 4.430514 8.132127 9.419472 7.221562 8.151900 39 H 6.775132 9.914139 11.133104 9.493551 10.447832 40 H 7.122566 8.962012 8.929469 9.053021 9.991563 41 H 4.919877 6.912411 6.653160 6.607253 7.533923 42 H 5.282584 6.526404 2.320151 3.355324 3.523942 43 H 4.702354 6.990425 3.878270 2.600735 2.702961 6 7 8 9 10 6 N 0.000000 7 N 2.248922 0.000000 8 N 2.185347 1.355875 0.000000 9 N 8.194236 6.621368 6.150540 0.000000 10 N 15.700136 14.237129 13.677490 7.618103 0.000000 11 C 1.355108 1.320687 2.093973 7.820985 15.426432 12 C 1.322790 2.200263 1.340554 7.205479 14.616151 13 C 3.609000 2.433455 1.452891 4.899832 12.347112 14 C 4.479837 2.871582 2.438578 3.781214 11.383144 15 C 4.948795 3.752918 3.300871 3.599891 10.970441 16 C 5.588549 4.255164 4.233503 4.006968 11.099737 17 C 6.236884 5.251452 5.203838 4.750584 11.255186 18 C 6.541937 5.938380 5.589115 4.971270 11.047087 19 C 5.768232 5.415888 4.803702 4.950655 11.301092 20 C 4.813541 4.300843 3.570243 4.496948 11.427704 21 C 5.788873 4.337678 3.766142 2.409290 9.954489 22 C 7.090128 5.393103 5.047161 1.301404 8.877163 23 C 9.194321 7.249690 7.181111 2.308067 7.765951 24 C 9.308469 7.564031 7.255325 1.377879 6.864684 25 C 10.639376 8.978142 8.583855 2.460026 5.389120 26 C 11.810770 10.030649 9.737689 3.738019 4.831662 27 C 13.048004 11.334185 10.975045 4.877273 3.509784 28 C 13.231007 11.690112 11.190331 5.074874 2.594830 29 C 12.205144 10.809868 10.210081 4.229593 3.509133 30 C 10.877101 9.436984 8.871123 2.846443 4.831517 31 C 14.591347 13.096462 12.560605 6.476399 1.159919 32 H 2.152595 2.101274 3.135023 8.572854 16.180790 33 H 2.151418 3.228674 2.129203 7.357609 14.543332 34 H 5.857261 4.203964 4.463201 4.140402 11.240111 35 H 7.594099 7.021514 6.668070 5.353474 10.706010 36 H 6.041603 4.884356 4.041741 2.565218 9.717863 37 H 10.052437 8.026390 8.073452 3.350953 7.727667 38 H 11.845832 9.937785 9.777236 4.092169 5.633372 39 H 13.953327 12.167084 11.871104 5.839674 3.493050 40 H 12.528164 11.289666 10.592267 4.862583 3.491723 41 H 10.107882 8.819344 8.156757 2.479916 5.647469 42 H 3.935382 3.309542 2.069517 4.956046 12.142490 43 H 4.151600 2.791304 2.083556 5.099059 12.423623 11 12 13 14 15 11 C 0.000000 12 C 2.096410 0.000000 13 C 3.483560 2.538097 0.000000 14 C 4.057659 3.616998 1.517939 0.000000 15 C 4.682467 4.147277 2.692299 1.562555 0.000000 16 C 5.087403 5.079852 3.905959 2.592310 1.484253 17 C 5.866323 5.821278 5.015673 3.832068 2.457950 18 C 6.464759 5.986432 5.333514 4.371648 2.816225 19 C 5.911982 5.055620 4.528004 3.879543 2.420846 20 C 4.928769 3.957125 3.200060 2.687355 1.474659 21 C 5.487149 4.804731 2.597313 1.472113 1.579847 22 C 6.614713 6.184596 3.879623 2.622635 2.679685 23 C 8.503868 8.412518 6.083005 4.797761 4.887947 24 C 8.801078 8.389309 6.034986 4.838202 4.729812 25 C 10.203469 9.662257 7.313659 6.192316 5.965688 26 C 11.283241 10.874377 8.477899 7.334527 7.200422 27 C 12.577557 12.069163 9.684671 8.585526 8.372673 28 C 12.894505 12.184744 9.876647 8.854196 8.502256 29 C 11.970498 11.123831 8.904452 7.942226 7.493940 30 C 10.605521 9.820172 7.579307 6.573679 6.161577 31 C 14.292082 13.522142 11.236138 10.248839 9.859435 32 H 1.080418 3.140782 4.465876 4.873916 5.451103 33 H 3.154432 1.079609 2.878348 4.068353 4.457145 34 H 5.119463 5.464691 4.161334 2.758611 2.221457 35 H 7.535973 7.041281 6.357157 5.356735 3.798368 36 H 5.962210 4.904945 2.754183 2.180717 2.213565 37 H 9.274831 9.334932 7.026849 5.739411 5.864107 38 H 11.207289 10.981158 8.565957 7.387504 7.388775 39 H 13.424998 13.001592 10.590057 9.476445 9.318588 40 H 12.401937 11.409221 9.297622 8.423429 7.880465 41 H 9.936675 9.020476 6.884942 5.953930 5.439304 42 H 4.150519 2.669205 1.086479 2.178499 2.909738 43 H 3.903956 3.173129 1.092660 2.119883 3.555926 16 17 18 19 20 16 C 0.000000 17 C 1.345691 0.000000 18 C 2.413241 1.453764 0.000000 19 C 2.753966 2.368332 1.345288 0.000000 20 C 2.440939 2.735350 2.358593 1.331526 0.000000 21 C 2.637867 3.716858 4.023030 3.605202 2.645434 22 C 3.098626 4.108707 4.594180 4.538165 3.862827 23 C 4.743614 5.553871 6.251873 6.571096 6.128610 24 C 4.830396 5.517102 5.900599 6.100250 5.742367 25 C 6.078696 6.581302 6.767420 6.993566 6.794767 26 C 7.185382 7.686602 7.984609 8.309025 8.117833 27 C 8.381725 8.773097 8.934341 9.261879 9.169809 28 C 8.627009 8.904629 8.836398 9.084160 9.093555 29 C 7.739755 7.980128 7.762359 7.905826 7.941985 30 C 6.427823 6.770913 6.653170 6.772192 6.707121 31 C 9.987011 10.190160 10.036667 10.288826 10.369489 32 H 5.617305 6.327332 7.055303 6.651992 5.770729 33 H 5.559826 6.209015 6.128507 5.028111 3.978799 34 H 1.082241 2.111211 3.400032 3.835818 3.427117 35 H 3.304842 2.194074 1.088067 2.159827 3.330402 36 H 3.481044 4.373481 4.339385 3.668249 2.718892 37 H 5.570114 6.324372 7.110637 7.536029 7.137383 38 H 7.271296 7.860931 8.343522 8.721424 8.452734 39 H 9.260713 9.660836 9.894494 10.273473 10.174613 40 H 8.208886 8.350901 7.947409 8.014488 8.139382 41 H 5.845832 6.153650 5.881301 5.873178 5.823932 42 H 4.316863 5.267957 5.288777 4.280130 2.979414 43 H 4.686375 5.894650 6.305373 5.552777 4.230123 21 22 23 24 25 21 C 0.000000 22 C 1.477275 0.000000 23 C 3.892178 2.426721 0.000000 24 C 3.613985 2.218575 1.367069 0.000000 25 C 4.865426 3.589588 2.538783 1.475715 0.000000 26 C 6.095088 4.722278 3.026403 2.507959 1.400659 27 C 7.280265 5.974482 4.407583 3.778878 2.421617 28 C 7.451582 6.309777 5.208103 4.269880 2.794290 29 C 6.491916 5.521744 4.950134 3.765165 2.421927 30 C 5.132734 4.137395 3.769028 2.486780 1.400646 31 C 8.829382 7.727400 6.618835 5.704779 4.229202 32 H 6.312427 7.327769 9.045020 9.464415 10.896694 33 H 5.024928 6.473588 8.807187 8.622207 9.799946 34 H 2.973232 3.099877 4.336573 4.727156 6.067437 35 H 4.829889 5.199299 6.600374 6.157655 6.830383 36 H 1.085051 2.126594 4.480361 3.907370 4.941904 37 H 4.935271 3.486077 1.080195 2.210704 2.941925 38 H 6.290132 4.841766 2.734166 2.737471 2.162730 39 H 8.221388 6.866053 5.068327 4.652515 3.404303 40 H 6.952792 6.157600 5.890149 4.633012 3.404946 41 H 4.483397 3.743991 4.036336 2.679552 2.147964 42 H 2.760598 4.152877 6.488516 6.211774 7.357994 43 H 3.067064 4.092715 6.070961 6.113246 7.389772 26 27 28 29 30 26 C 0.000000 27 C 1.385100 0.000000 28 C 2.408041 1.400143 0.000000 29 C 2.788578 2.426287 1.399369 0.000000 30 C 2.413882 2.788471 2.407779 1.385533 0.000000 31 C 3.719474 2.453827 1.434913 2.454220 3.720020 32 H 11.917115 13.238635 13.626251 12.753588 11.378186 33 H 11.067195 12.193207 12.192479 11.061187 9.812844 34 H 7.029750 8.298739 8.716974 7.972407 6.642167 35 H 8.000398 8.828747 8.639916 7.577135 6.599502 36 H 6.248188 7.315421 7.312495 6.238741 4.951856 37 H 2.918624 4.248729 5.280262 5.302763 4.304544 38 H 1.084315 2.130893 3.384758 3.872742 3.402710 39 H 2.146392 1.084011 2.157872 3.408326 3.872468 40 H 3.872776 3.408446 2.157034 1.084205 2.147220 41 H 3.393110 3.871663 3.392270 2.144342 1.083231 42 H 8.601502 9.719139 9.760251 8.689955 7.425540 43 H 8.459098 9.678334 9.953320 9.068847 7.758445 31 32 33 34 35 31 C 0.000000 32 H 15.037372 0.000000 33 H 13.481852 4.170206 0.000000 34 H 10.107902 5.513841 6.091368 0.000000 35 H 9.751794 8.098698 7.129084 4.192058 0.000000 36 H 8.629454 6.885038 4.892886 3.984373 5.075146 37 H 6.619444 9.736723 9.783917 5.036034 7.399101 38 H 4.582691 11.769825 11.269036 6.954880 8.430736 39 H 2.675727 14.047821 13.163053 9.097016 9.776187 40 H 2.676264 13.228167 11.251464 8.562728 7.688498 41 H 4.595798 10.755118 8.945227 6.211640 5.860797 42 H 11.066164 5.199738 2.577444 4.785757 6.257142 43 H 11.312686 4.810949 3.528408 4.755935 7.308129 36 37 38 39 40 36 H 0.000000 37 H 5.553299 0.000000 38 H 6.589629 2.272890 0.000000 39 H 8.306634 4.701279 2.453631 0.000000 40 H 6.567278 6.321203 4.956912 4.303618 0.000000 41 H 4.169523 4.777401 4.296576 4.955663 2.475534 42 H 2.495271 7.495952 8.818520 10.675428 8.965678 43 H 3.204854 6.951554 8.470490 10.531143 9.522060 41 42 43 41 H 0.000000 42 H 6.630078 0.000000 43 H 7.159240 1.775845 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3231398 0.0641093 0.0618279 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.3160332206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.2819495450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.015243 -0.006778 0.005289 Rot= 1.000000 0.000154 -0.000123 -0.000733 Ang= 0.09 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= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2789 148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 3246 3135. Error on total polarization charges = 0.00980 SCF Done: E(RwB97XD) = -1754.31428300 A.U. after 12 cycles NFock= 12 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 0.000576779 -0.000508908 0.000137878 2 9 -0.000756930 -0.000438013 0.000023624 3 9 -0.000300996 -0.000979679 0.000312777 4 8 0.000183996 0.000174127 0.000837958 5 1 -0.000089845 0.000233848 -0.000187470 6 7 0.000552454 0.000486817 -0.001695404 7 7 -0.000530856 0.000157772 0.000917599 8 7 0.000116844 -0.000960248 -0.001526079 9 7 -0.000009760 0.000101243 0.000672116 10 7 -0.000047796 -0.000013339 0.000141199 11 6 0.001017432 0.001364731 0.001401584 12 6 -0.001066577 -0.000798024 0.000275442 13 6 -0.000738596 0.000092655 -0.000200682 14 6 0.000444568 -0.001521362 0.000518805 15 6 -0.000603074 0.002592505 -0.001298595 16 6 0.000184528 -0.000584847 0.000018512 17 6 0.000992226 0.001340017 0.000439604 18 6 -0.000896599 -0.002195114 -0.000407101 19 6 0.000357588 0.003636427 0.000012005 20 6 0.000929565 -0.002684942 0.000419136 21 6 0.000210977 -0.000900565 0.000468936 22 6 -0.000813063 -0.000294835 -0.000172966 23 6 -0.000243646 0.000380145 -0.000436988 24 6 0.000521081 0.000272518 -0.000077834 25 6 0.000025313 0.000384813 0.000009110 26 6 0.000101257 -0.000045901 -0.000260998 27 6 -0.000062127 0.000338203 0.000344370 28 6 0.000007346 -0.000342273 -0.000200811 29 6 -0.000153116 0.000221318 0.000449676 30 6 0.000013330 -0.000676431 -0.000308319 31 6 0.000033187 0.000158105 -0.000023353 32 1 0.000065349 0.000143975 0.000127486 33 1 -0.000039142 0.000008581 -0.000069414 34 1 -0.000015299 0.000120290 -0.000122572 35 1 0.000006259 0.000073800 -0.000134686 36 1 0.000005381 0.000097558 -0.000216128 37 1 0.000026451 -0.000013142 -0.000224978 38 1 -0.000003371 0.000055445 0.000036013 39 1 0.000022006 0.000044273 -0.000026593 40 1 -0.000010985 -0.000091602 -0.000016357 41 1 0.000009160 0.000031730 -0.000041712 42 1 -0.000164058 0.000399717 -0.000114196 43 1 0.000142760 0.000138613 0.000199406 ------------------------------------------------------------------- Cartesian Forces: Max 0.003636427 RMS 0.000714659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171640 RMS 0.000473300 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= -2.13D-04 DEPred=-2.80D-04 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 5.0454D-01 2.7571D-01 Trust test= 7.63D-01 RLast= 9.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00515 0.00995 0.01068 0.01089 0.01213 Eigenvalues --- 0.01433 0.01563 0.01612 0.01612 0.01643 Eigenvalues --- 0.01713 0.01767 0.01787 0.01868 0.01973 Eigenvalues --- 0.02023 0.02098 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02175 0.02187 0.02188 0.02212 Eigenvalues --- 0.02213 0.02217 0.02287 0.02382 0.02475 Eigenvalues --- 0.02496 0.02522 0.02535 0.02554 0.02594 Eigenvalues --- 0.02709 0.02837 0.04538 0.04564 0.05098 Eigenvalues --- 0.05629 0.09122 0.09167 0.11239 0.12598 Eigenvalues --- 0.14402 0.15752 0.15880 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16078 0.17719 0.19402 0.20516 0.21268 Eigenvalues --- 0.22013 0.22130 0.22643 0.22952 0.23286 Eigenvalues --- 0.23456 0.23807 0.23951 0.24157 0.24498 Eigenvalues --- 0.24631 0.24914 0.24971 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30096 0.30486 0.30536 Eigenvalues --- 0.31227 0.32620 0.33325 0.34080 0.34737 Eigenvalues --- 0.34906 0.34991 0.35073 0.35216 0.35318 Eigenvalues --- 0.35399 0.35420 0.35469 0.35583 0.35723 Eigenvalues --- 0.35899 0.35952 0.35966 0.36775 0.37934 Eigenvalues --- 0.40247 0.41923 0.42537 0.45712 0.45969 Eigenvalues --- 0.46749 0.46795 0.47939 0.48311 0.49299 Eigenvalues --- 0.49737 0.50078 0.51596 0.52375 0.54095 Eigenvalues --- 0.54807 0.55306 0.56856 0.58028 0.60514 Eigenvalues --- 0.62304 0.64178 1.28142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.25239208D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20921 -0.20921 Iteration 1 RMS(Cart)= 0.02268471 RMS(Int)= 0.00009909 Iteration 2 RMS(Cart)= 0.00025290 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29407 -0.00011 -0.00005 -0.00028 -0.00033 3.29374 R2 3.24028 -0.00012 -0.00046 -0.00066 -0.00112 3.23916 R3 2.53512 0.00083 0.00093 0.00188 0.00281 2.53793 R4 2.55101 -0.00062 -0.00083 -0.00154 -0.00237 2.54863 R5 1.84775 0.00010 -0.00120 -0.00073 -0.00193 1.84582 R6 2.60470 -0.00050 -0.00004 -0.00086 -0.00090 2.60380 R7 2.56078 -0.00024 0.00076 0.00025 0.00101 2.56180 R8 2.49971 -0.00028 0.00141 0.00071 0.00212 2.50183 R9 2.56223 -0.00151 0.00027 -0.00214 -0.00187 2.56036 R10 2.49574 0.00029 -0.00029 0.00018 -0.00011 2.49562 R11 2.53328 -0.00003 -0.00099 -0.00082 -0.00181 2.53147 R12 2.74557 0.00054 0.00041 0.00147 0.00187 2.74744 R13 2.45930 0.00034 0.00039 0.00073 0.00113 2.46042 R14 2.60381 -0.00059 0.00073 -0.00044 0.00030 2.60411 R15 2.19193 0.00013 0.00024 0.00026 0.00050 2.19243 R16 2.04169 -0.00020 -0.00007 -0.00051 -0.00057 2.04112 R17 2.04016 -0.00003 -0.00020 -0.00022 -0.00042 2.03975 R18 2.86849 -0.00022 -0.00005 -0.00061 -0.00066 2.86783 R19 2.05315 0.00027 -0.00046 0.00029 -0.00016 2.05298 R20 2.06483 0.00007 -0.00067 -0.00034 -0.00102 2.06381 R21 2.95280 -0.00035 0.00146 0.00132 0.00277 2.95557 R22 2.78189 -0.00003 -0.00087 -0.00121 -0.00208 2.77982 R23 2.80483 -0.00048 -0.00076 -0.00209 -0.00285 2.80198 R24 2.78670 -0.00174 -0.00051 -0.00466 -0.00517 2.78153 R25 2.98548 0.00093 0.00043 0.00261 0.00305 2.98852 R26 2.54299 -0.00003 -0.00002 -0.00010 -0.00013 2.54286 R27 2.04514 -0.00012 -0.00008 -0.00034 -0.00042 2.04472 R28 2.74722 -0.00053 -0.00054 -0.00127 -0.00181 2.74541 R29 2.54223 0.00146 0.00090 0.00298 0.00388 2.54611 R30 2.05615 -0.00001 -0.00016 -0.00013 -0.00029 2.05586 R31 2.51622 0.00181 0.00099 0.00325 0.00425 2.52047 R32 2.79165 -0.00000 0.00007 0.00005 0.00012 2.79176 R33 2.05045 -0.00001 -0.00035 -0.00028 -0.00063 2.04981 R34 2.58339 0.00025 -0.00006 0.00031 0.00025 2.58363 R35 2.04127 -0.00010 -0.00019 -0.00038 -0.00057 2.04070 R36 2.78870 0.00014 0.00007 0.00036 0.00043 2.78913 R37 2.64686 0.00001 0.00040 0.00032 0.00072 2.64759 R38 2.64684 -0.00042 0.00052 -0.00038 0.00014 2.64698 R39 2.61746 0.00036 -0.00024 0.00043 0.00020 2.61766 R40 2.04906 -0.00006 -0.00042 -0.00045 -0.00087 2.04818 R41 2.64589 -0.00028 0.00045 -0.00017 0.00028 2.64617 R42 2.04848 -0.00005 -0.00029 -0.00034 -0.00063 2.04786 R43 2.64442 -0.00014 0.00030 -0.00003 0.00028 2.64470 R44 2.71159 0.00016 -0.00046 -0.00001 -0.00047 2.71112 R45 2.61828 0.00041 -0.00028 0.00049 0.00021 2.61848 R46 2.04885 -0.00009 -0.00024 -0.00040 -0.00064 2.04821 R47 2.04701 0.00005 -0.00028 -0.00009 -0.00037 2.04664 A1 1.55579 -0.00043 0.00105 -0.00061 0.00041 1.55620 A2 1.86689 -0.00038 0.00012 -0.00183 -0.00172 1.86517 A3 1.79837 -0.00169 0.00137 -0.00453 -0.00315 1.79522 A4 1.79668 -0.00099 0.00122 -0.00269 -0.00147 1.79521 A5 1.90886 0.00033 0.00042 0.00107 0.00148 1.91034 A6 2.09512 0.00049 0.00023 0.00192 0.00215 2.09727 A7 2.27905 -0.00083 -0.00064 -0.00307 -0.00371 2.27533 A8 1.95068 -0.00021 -0.00011 -0.00077 -0.00090 1.94978 A9 1.99619 0.00151 -0.00186 0.00415 0.00228 1.99847 A10 2.16118 -0.00078 0.00128 -0.00193 -0.00065 2.16053 A11 2.12582 -0.00073 0.00058 -0.00221 -0.00163 2.12418 A12 1.92464 0.00083 -0.00115 0.00204 0.00088 1.92551 A13 2.21410 -0.00048 0.00119 -0.00088 0.00031 2.21441 A14 2.14444 -0.00035 -0.00003 -0.00114 -0.00118 2.14326 A15 1.92543 0.00098 -0.00125 0.00286 0.00160 1.92703 A16 1.89028 -0.00058 0.00105 -0.00471 -0.00365 1.88663 A17 1.90331 0.00003 0.00023 0.00444 0.00466 1.90798 A18 1.96318 -0.00050 0.00112 -0.00403 -0.00291 1.96027 A19 1.87571 -0.00007 -0.00046 0.00244 0.00197 1.87768 A20 1.90521 0.00015 -0.00073 -0.00068 -0.00140 1.90381 A21 1.97377 0.00096 0.00050 0.00503 0.00551 1.97929 A22 2.00579 0.00065 -0.00245 0.00207 -0.00038 2.00541 A23 2.00529 -0.00029 0.00078 -0.00027 0.00049 2.00578 A24 2.12656 -0.00171 0.00128 -0.01018 -0.00890 2.11766 A25 2.10481 -0.00045 -0.00042 -0.00003 -0.00045 2.10436 A26 2.03471 0.00049 -0.00046 0.00284 0.00237 2.03708 A27 2.17173 -0.00095 0.00180 -0.00751 -0.00570 2.16602 A28 1.94020 0.00043 -0.00029 0.00174 0.00143 1.94163 A29 2.07348 0.00001 -0.00085 0.00074 -0.00011 2.07336 A30 2.09391 -0.00018 0.00030 0.00202 0.00232 2.09623 A31 2.10317 -0.00042 0.00032 -0.00211 -0.00179 2.10138 A32 2.07805 0.00028 -0.00051 0.00116 0.00066 2.07870 A33 2.10183 0.00014 0.00019 0.00096 0.00115 2.10298 A34 2.11328 -0.00048 -0.00005 -0.00167 -0.00172 2.11156 A35 2.07698 -0.00001 -0.00002 -0.00007 -0.00009 2.07689 A36 2.07768 0.00051 0.00027 0.00192 0.00219 2.07987 A37 2.01638 0.00064 0.00033 0.00358 0.00390 2.02027 A38 2.07077 -0.00025 0.00012 -0.00120 -0.00110 2.06968 A39 2.17833 -0.00038 0.00026 -0.00168 -0.00144 2.17689 A40 2.15643 -0.00217 -0.00135 -0.00733 -0.00867 2.14776 A41 2.07162 -0.00170 0.00075 -0.00513 -0.00439 2.06723 A42 2.12438 0.00052 -0.00143 0.00042 -0.00102 2.12336 A43 2.07957 0.00118 0.00105 0.00445 0.00550 2.08507 A44 2.19124 0.00069 -0.00012 0.00053 0.00042 2.19166 A45 2.02829 -0.00069 -0.00095 -0.00055 -0.00150 2.02679 A46 2.13663 0.00101 -0.00143 0.00032 -0.00111 2.13552 A47 1.93668 -0.00097 0.00065 -0.00282 -0.00217 1.93452 A48 1.94195 0.00007 0.00091 0.00117 0.00208 1.94403 A49 1.99020 0.00039 -0.00073 0.00079 0.00004 1.99024 A50 2.19670 -0.00008 -0.00008 -0.00038 -0.00046 2.19624 A51 2.09624 -0.00032 0.00082 -0.00048 0.00034 2.09659 A52 1.93044 0.00038 -0.00083 0.00065 -0.00020 1.93024 A53 2.10430 -0.00039 0.00003 -0.00157 -0.00154 2.10276 A54 2.24838 0.00001 0.00079 0.00101 0.00180 2.25017 A55 1.99766 -0.00014 0.00064 -0.00011 0.00052 1.99818 A56 2.07803 -0.00011 0.00041 -0.00001 0.00041 2.07843 A57 2.20747 0.00025 -0.00105 0.00009 -0.00096 2.20652 A58 2.11782 0.00023 -0.00087 0.00009 -0.00078 2.11704 A59 2.08814 -0.00010 0.00036 -0.00004 0.00033 2.08847 A60 2.07722 -0.00013 0.00051 -0.00006 0.00045 2.07767 A61 2.10749 0.00005 -0.00032 -0.00004 -0.00036 2.10713 A62 2.10242 0.00000 0.00055 0.00047 0.00102 2.10344 A63 2.07322 -0.00006 -0.00023 -0.00042 -0.00065 2.07256 A64 2.08858 0.00002 -0.00055 -0.00034 -0.00088 2.08769 A65 2.09900 0.00001 -0.00054 -0.00034 -0.00088 2.09812 A66 2.09560 -0.00003 0.00108 0.00068 0.00176 2.09736 A67 2.09703 -0.00005 0.00118 0.00071 0.00190 2.09892 A68 2.09233 0.00008 -0.00046 -0.00009 -0.00055 2.09178 A69 2.09383 -0.00003 -0.00072 -0.00062 -0.00135 2.09248 A70 2.08863 -0.00000 -0.00092 -0.00072 -0.00163 2.08699 A71 2.09510 0.00000 0.00115 0.00088 0.00203 2.09713 A72 2.09946 -0.00000 -0.00023 -0.00016 -0.00039 2.09906 A73 2.10741 0.00011 0.00009 0.00044 0.00053 2.10794 A74 2.07974 -0.00006 0.00086 0.00046 0.00132 2.08106 A75 2.09603 -0.00005 -0.00095 -0.00090 -0.00185 2.09419 A76 3.14334 -0.00015 0.00054 -0.00707 -0.00653 3.13681 A77 3.14135 0.00002 -0.00008 0.00077 0.00069 3.14204 D1 0.00141 0.00033 -0.00200 0.01362 0.01162 0.01303 D2 3.13282 0.00019 -0.00138 0.00635 0.00497 3.13779 D3 -0.00312 -0.00032 0.00183 -0.01308 -0.01124 -0.01437 D4 3.12670 -0.00012 0.00157 -0.00513 -0.00358 3.12312 D5 -0.84327 0.00018 0.00004 -0.00063 -0.00058 -0.84384 D6 1.70759 -0.00060 -0.00046 -0.00884 -0.00930 1.69829 D7 2.92866 0.00005 -0.00097 -0.00710 -0.00809 2.92056 D8 -0.00824 0.00003 0.00008 0.00145 0.00153 -0.00671 D9 3.13597 -0.00008 0.00049 -0.00267 -0.00218 3.13379 D10 0.00416 0.00012 -0.00093 0.00374 0.00280 0.00696 D11 -3.13410 -0.00002 -0.00234 -0.00225 -0.00462 -3.13872 D12 -0.00557 0.00024 -0.00133 0.00785 0.00652 0.00095 D13 3.11897 0.00013 -0.00090 0.00355 0.00262 3.12160 D14 0.00867 -0.00016 0.00077 -0.00577 -0.00500 0.00367 D15 -3.13548 -0.00006 0.00037 -0.00175 -0.00138 -3.13686 D16 0.00085 -0.00023 0.00149 -0.00757 -0.00610 -0.00525 D17 3.13927 -0.00010 0.00284 -0.00187 0.00096 3.14023 D18 -3.12132 -0.00013 0.00099 -0.00274 -0.00176 -3.12308 D19 0.01710 0.00001 0.00234 0.00297 0.00530 0.02240 D20 -0.84133 -0.00027 0.00426 -0.00203 0.00223 -0.83910 D21 -2.99688 0.00010 0.00297 0.00427 0.00725 -2.98964 D22 1.21486 0.00023 0.00311 0.00528 0.00840 1.22326 D23 2.27909 -0.00039 0.00481 -0.00731 -0.00251 2.27658 D24 0.12353 -0.00002 0.00352 -0.00101 0.00250 0.12604 D25 -1.94791 0.00011 0.00366 -0.00000 0.00366 -1.94425 D26 0.00073 -0.00025 0.00158 -0.01009 -0.00851 -0.00778 D27 -3.13133 -0.00012 0.00101 -0.00328 -0.00227 -3.13360 D28 -0.00327 0.00000 -0.00012 -0.00038 -0.00050 -0.00377 D29 -3.13846 0.00009 -0.00092 0.00409 0.00316 -3.13529 D30 1.16474 0.00037 -0.00011 0.01607 0.01596 1.18069 D31 -1.34010 0.00022 0.00186 0.01974 0.02160 -1.31850 D32 -2.64704 0.00061 0.00147 0.02302 0.02450 -2.62253 D33 -3.00582 -0.00002 0.00112 0.00933 0.01044 -2.99538 D34 0.77253 -0.00017 0.00309 0.01299 0.01608 0.78861 D35 -0.53441 0.00023 0.00270 0.01627 0.01898 -0.51542 D36 -0.90838 -0.00018 0.00059 0.00766 0.00824 -0.90014 D37 2.86998 -0.00033 0.00256 0.01132 0.01388 2.88386 D38 1.56304 0.00007 0.00217 0.01461 0.01678 1.57982 D39 -0.03074 -0.00015 0.00291 0.00017 0.00307 -0.02766 D40 -2.58507 -0.00025 0.00103 0.00508 0.00610 -2.57897 D41 2.46343 0.00009 0.00192 -0.00269 -0.00076 2.46268 D42 -0.09090 -0.00002 0.00004 0.00223 0.00227 -0.08863 D43 0.08295 -0.00017 0.00176 -0.00253 -0.00077 0.08217 D44 2.66724 -0.00004 0.00169 0.00022 0.00190 2.66914 D45 -2.37722 -0.00085 0.00026 -0.01148 -0.01122 -2.38844 D46 0.20707 -0.00073 0.00019 -0.00873 -0.00854 0.19853 D47 -2.93424 0.00029 -0.00144 0.00701 0.00558 -2.92866 D48 0.22505 0.00022 -0.00163 0.00613 0.00450 0.22955 D49 -0.30482 -0.00009 0.00091 -0.00041 0.00050 -0.30431 D50 2.85447 -0.00015 0.00072 -0.00129 -0.00058 2.85389 D51 2.23479 0.00025 -0.00024 0.00713 0.00690 2.24169 D52 -0.88911 0.00018 -0.00043 0.00625 0.00582 -0.88329 D53 0.11355 0.00028 -0.00139 -0.00167 -0.00306 0.11049 D54 3.12512 0.00029 0.00149 -0.00389 -0.00238 3.12274 D55 -2.46784 0.00013 -0.00309 0.00249 -0.00060 -2.46844 D56 0.54373 0.00015 -0.00020 0.00027 0.00008 0.54381 D57 1.28372 -0.00028 -0.00147 -0.00466 -0.00614 1.27758 D58 -1.98790 -0.00027 0.00141 -0.00688 -0.00546 -1.99336 D59 -0.20746 0.00017 -0.00094 0.00210 0.00116 -0.20630 D60 -2.55849 0.00012 -0.00163 0.00337 0.00174 -2.55675 D61 2.27857 0.00075 -0.00245 0.01017 0.00772 2.28629 D62 -0.07246 0.00070 -0.00313 0.01144 0.00830 -0.06416 D63 3.13121 0.00010 -0.00171 0.00237 0.00065 3.13186 D64 -0.19893 0.00020 -0.00054 0.00352 0.00298 -0.19595 D65 -0.02832 0.00016 -0.00152 0.00327 0.00174 -0.02658 D66 2.92472 0.00027 -0.00035 0.00442 0.00407 2.92879 D67 -2.81592 -0.00010 0.00082 -0.00362 -0.00279 -2.81872 D68 0.51697 -0.00008 -0.00287 -0.00717 -0.01005 0.50692 D69 0.51026 -0.00014 -0.00032 -0.00457 -0.00489 0.50537 D70 -2.44003 -0.00013 -0.00401 -0.00812 -0.01215 -2.45218 D71 -0.27455 0.00008 0.00097 0.00385 0.00481 -0.26974 D72 2.66239 0.00010 0.00491 0.00777 0.01266 2.67505 D73 2.74343 -0.00012 0.00245 -0.00401 -0.00157 2.74185 D74 -0.26406 0.00003 -0.00072 -0.00131 -0.00203 -0.26609 D75 -0.10265 -0.00001 -0.00005 0.01247 0.01241 -0.09024 D76 3.02819 -0.00016 0.00059 0.00480 0.00539 3.03359 D77 1.22420 0.00045 -0.00007 0.01312 0.01304 1.23724 D78 -1.92814 0.00030 0.00057 0.00545 0.00602 -1.92212 D79 -2.71001 0.00009 0.00050 0.01029 0.01079 -2.69922 D80 0.42083 -0.00006 0.00115 0.00262 0.00377 0.42460 D81 0.00428 0.00025 -0.00139 0.01060 0.00921 0.01349 D82 3.13892 0.00015 -0.00051 0.00574 0.00523 -3.13904 D83 -3.12430 0.00004 -0.00109 0.00184 0.00075 -3.12355 D84 0.01033 -0.00006 -0.00021 -0.00302 -0.00323 0.00710 D85 -2.95903 -0.00004 0.00033 -0.00194 -0.00162 -2.96064 D86 0.18344 -0.00005 0.00033 -0.00229 -0.00196 0.18148 D87 0.18981 0.00006 -0.00060 0.00312 0.00253 0.19234 D88 -2.95091 0.00005 -0.00059 0.00278 0.00218 -2.94872 D89 -3.13236 -0.00001 -0.00016 -0.00048 -0.00064 -3.13300 D90 0.02105 -0.00000 -0.00054 -0.00063 -0.00117 0.01988 D91 0.00836 -0.00000 -0.00017 -0.00014 -0.00030 0.00806 D92 -3.12141 0.00000 -0.00055 -0.00028 -0.00083 -3.12225 D93 3.13445 0.00000 0.00025 0.00034 0.00058 3.13503 D94 -0.00630 0.00001 0.00037 0.00071 0.00109 -0.00521 D95 -0.00629 -0.00000 0.00025 -0.00000 0.00025 -0.00604 D96 3.13615 0.00000 0.00038 0.00037 0.00075 3.13691 D97 -0.00464 0.00000 -0.00003 0.00006 0.00003 -0.00461 D98 -3.14040 0.00001 -0.00012 0.00009 -0.00002 -3.14042 D99 3.12533 -0.00000 0.00035 0.00022 0.00056 3.12589 D100 -0.01043 0.00000 0.00026 0.00025 0.00051 -0.00992 D101 -0.00124 0.00000 0.00015 0.00014 0.00029 -0.00094 D102 -3.13979 0.00001 0.00001 0.00025 0.00026 -3.13953 D103 3.13453 -0.00000 0.00023 0.00011 0.00034 3.13487 D104 -0.00403 0.00000 0.00009 0.00022 0.00031 -0.00372 D105 0.00328 -0.00001 -0.00006 -0.00028 -0.00035 0.00293 D106 -3.14028 0.00000 -0.00017 -0.00005 -0.00022 -3.14050 D107 -3.14135 -0.00001 0.00008 -0.00039 -0.00031 3.14152 D108 -0.00173 -0.00000 -0.00003 -0.00016 -0.00019 -0.00192 D109 0.00054 0.00001 -0.00014 0.00021 0.00007 0.00061 D110 3.14127 0.00000 -0.00027 -0.00017 -0.00043 3.14084 D111 -3.13909 0.00000 -0.00003 -0.00002 -0.00005 -3.13914 D112 0.00165 -0.00001 -0.00016 -0.00040 -0.00056 0.00109 Item Value Threshold Converged? Maximum Force 0.002172 0.000002 NO RMS Force 0.000473 0.000001 NO Maximum Displacement 0.124420 0.000006 NO RMS Displacement 0.022687 0.000004 NO Predicted change in Energy=-1.133619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.666740 5.273804 7.286102 2 9 0 -1.122387 8.007443 3.903687 3 9 0 3.878479 9.683164 3.908768 4 8 0 3.112727 5.635614 4.852071 5 1 0 3.307328 5.405500 3.922961 6 7 0 5.289158 7.463065 0.946027 7 7 0 4.403296 6.038660 2.447100 8 7 0 4.985284 7.086958 3.078027 9 7 0 2.049237 7.520287 8.464472 10 7 0 -0.470239 9.380254 15.410155 11 6 0 4.609805 6.311828 1.171644 12 6 0 5.502338 7.923825 2.168726 13 6 0 4.952552 7.176191 4.528800 14 6 0 3.546041 6.929626 5.042618 15 6 0 2.432803 8.021485 4.921369 16 6 0 1.068682 7.548084 4.584324 17 6 0 0.113915 8.424401 4.222118 18 6 0 0.353777 9.846262 4.399399 19 6 0 1.641800 10.235670 4.330916 20 6 0 2.664816 9.384030 4.415205 21 6 0 3.082864 7.561439 6.287674 22 6 0 2.301747 6.895716 7.350310 23 6 0 1.014508 5.493910 8.855897 24 6 0 1.320478 6.737809 9.333738 25 6 0 0.936536 7.290924 10.647152 26 6 0 0.387824 6.477459 11.647206 27 6 0 0.022239 7.010919 12.872181 28 6 0 0.208410 8.377335 13.115205 29 6 0 0.761555 9.200339 12.127615 30 6 0 1.121016 8.655200 10.905480 31 6 0 -0.166096 8.934654 14.383039 32 1 0 4.257149 5.658791 0.386899 33 1 0 6.016578 8.834010 2.437420 34 1 0 0.847684 6.490831 4.648681 35 1 0 -0.465828 10.473450 4.743549 36 1 0 3.719493 8.340212 6.693658 37 1 0 0.447300 4.706000 9.328807 38 1 0 0.251222 5.415417 11.479447 39 1 0 -0.400430 6.373795 13.640156 40 1 0 0.905853 10.257575 12.317870 41 1 0 1.548994 9.286084 10.136206 42 1 0 5.331031 8.153360 4.815404 43 1 0 5.598718 6.404617 4.952916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.166502 0.000000 3 F 5.978347 5.274156 0.000000 4 O 2.854171 4.945826 4.225974 0.000000 5 H 3.744274 5.137397 4.315649 0.976764 0.000000 6 N 7.623079 7.081808 3.961905 4.830488 4.125938 7 N 5.611567 6.044082 3.961606 2.758967 1.944275 8 N 5.657575 6.231585 2.942012 2.959747 2.521260 9 N 2.565452 5.576493 5.364569 4.210990 5.165311 10 N 9.350393 11.606408 12.299797 11.761510 12.728877 11 C 6.864818 6.572457 4.403703 4.030391 3.176102 12 C 6.922569 6.848654 2.959719 4.259870 3.773244 13 C 4.692372 6.163330 2.796961 2.421329 2.491817 14 C 3.362550 4.924741 2.996348 1.377873 1.906194 15 C 3.705208 3.698006 2.424153 2.481829 2.933426 16 C 3.581848 2.339885 3.593034 2.812001 3.168533 17 C 4.661065 1.343017 3.981785 4.143313 4.404673 18 C 5.564558 2.409574 3.562421 5.054332 5.354515 19 C 5.775281 3.576066 2.342264 4.857545 5.125520 20 C 5.111963 4.061963 1.348680 3.800275 4.060028 21 C 2.869763 4.854529 3.285409 2.402217 3.207853 22 C 1.742973 4.983958 4.701081 2.913202 3.870227 23 C 1.714092 5.950509 7.087049 4.522525 5.440469 24 C 2.540871 6.088104 6.681974 4.950993 5.916006 25 C 3.987309 7.087093 7.731989 6.407716 7.374973 26 C 4.701451 8.036397 9.074394 7.369373 8.326858 27 C 6.076696 9.095994 10.117027 8.704294 9.667353 28 C 6.762919 9.314500 9.996653 9.177771 10.145563 29 C 6.298992 8.520870 8.803282 8.436161 9.391385 30 C 4.983127 7.380890 7.590407 7.051848 8.006002 31 C 8.193145 10.563665 11.252964 10.605362 11.572936 32 H 7.379528 6.842761 5.361206 4.609555 3.670157 33 H 7.423334 7.334711 2.730824 4.949003 4.615361 34 H 3.017946 2.595440 4.463650 2.429646 2.784683 35 H 6.168366 2.686564 4.493819 6.018512 6.371356 36 H 3.737331 5.598077 3.095870 3.327830 4.056991 37 H 2.445829 6.541817 8.119234 5.292433 6.155666 38 H 4.428080 8.123887 9.417316 7.222106 8.151096 39 H 6.771792 9.898931 11.133772 9.493030 10.445522 40 H 7.122894 8.942893 8.937530 9.053782 9.989205 41 H 4.922941 6.900397 6.660717 6.610088 7.533597 42 H 5.274773 6.519135 2.296127 3.355780 3.527402 43 H 4.709878 6.988790 3.846862 2.604167 2.703611 6 7 8 9 10 6 N 0.000000 7 N 2.250978 0.000000 8 N 2.186143 1.354883 0.000000 9 N 8.187025 6.629146 6.149954 0.000000 10 N 15.686213 14.246347 13.678572 7.619039 0.000000 11 C 1.355644 1.320627 2.091915 7.823185 15.425864 12 C 1.323911 2.199826 1.339597 7.191881 14.598914 13 C 3.609968 2.434982 1.453884 4.902769 12.355907 14 C 4.483868 2.874964 2.440449 3.781321 11.385162 15 C 4.926860 3.733155 3.284267 3.598874 10.967613 16 C 5.572867 4.238601 4.221532 4.002225 11.087098 17 C 6.200006 5.219314 5.179568 4.749785 11.243979 18 C 6.477916 5.891343 5.550733 4.980920 11.051376 19 C 5.696317 5.365587 4.760567 4.962419 11.311145 20 C 4.755257 4.252911 3.528336 4.499893 11.433176 21 C 5.780191 4.337327 3.761139 2.410089 9.957525 22 C 7.089525 5.403011 5.048797 1.302001 8.877946 23 C 9.204144 7.270029 7.189482 2.308697 7.763146 24 C 9.307530 7.577491 7.258555 1.378036 6.863820 25 C 10.634227 8.990409 8.586362 2.460651 5.387997 26 C 11.811424 10.047812 9.743663 3.738661 4.829314 27 C 13.045230 11.349945 10.980120 4.878122 3.506793 28 C 13.218880 11.699357 11.190556 5.074692 2.594842 29 C 12.187913 10.815307 10.207904 4.230759 3.510663 30 C 10.862103 9.442660 8.869102 2.847480 4.832173 31 C 14.576648 13.104685 12.560016 6.475923 1.160185 32 H 2.152457 2.100020 3.132413 8.578299 16.183192 33 H 2.152414 3.227500 2.127472 7.334236 14.514442 34 H 5.863580 4.206399 4.465652 4.130832 11.220295 35 H 7.523526 6.974913 6.630000 5.375127 10.722480 36 H 6.022334 4.878318 4.030591 2.568620 9.726914 37 H 10.065585 8.048837 8.082976 3.351640 7.724851 38 H 11.854392 9.960495 9.787198 4.093093 5.629467 39 H 13.953452 12.184933 11.877419 5.839779 3.489494 40 H 12.503658 11.289972 10.586277 4.862998 3.496505 41 H 10.088192 8.821290 8.152431 2.482535 5.648071 42 H 3.930692 3.307796 2.067664 4.948399 12.141201 43 H 4.155876 2.800370 2.087367 5.116108 12.451527 11 12 13 14 15 11 C 0.000000 12 C 2.095071 0.000000 13 C 3.483547 2.535976 0.000000 14 C 4.061737 3.615907 1.517589 0.000000 15 C 4.660763 4.124152 2.686591 1.564020 0.000000 16 C 5.070923 5.062963 3.902029 2.594192 1.482745 17 C 5.829355 5.788099 5.006445 3.832370 2.455307 18 C 6.405030 5.931218 5.319282 4.371619 2.815069 19 C 5.846930 4.992338 4.512278 3.881054 2.424240 20 C 4.872586 3.902614 3.181382 2.682220 1.471924 21 C 5.483324 4.790711 2.595724 1.471015 1.581458 22 C 6.621479 6.176537 3.881540 2.621996 2.680352 23 C 8.523081 8.412096 6.087859 4.796983 4.886789 24 C 8.810273 8.380452 6.039169 4.837731 4.728011 25 C 10.209642 9.650431 7.319548 6.192807 5.962979 26 C 11.295573 10.867006 8.485085 7.334806 7.197419 27 C 12.587178 12.059387 9.692642 8.586376 8.369436 28 C 12.895242 12.167857 9.883116 8.854508 8.497853 29 C 11.966029 11.103332 8.910871 7.943972 7.490844 30 C 10.602387 9.801110 7.584865 6.575067 6.158892 31 C 14.290886 13.503420 11.242721 10.249077 9.854509 32 H 1.080114 3.139392 4.465583 4.878157 5.428810 33 H 3.153190 1.079387 2.873045 4.064147 4.435499 34 H 5.125951 5.465295 4.163415 2.762038 2.220329 35 H 7.472593 6.982070 6.346406 5.361271 3.800764 36 H 5.949760 4.881283 2.749907 2.178479 2.213180 37 H 9.297550 9.336732 7.031302 5.737432 5.861754 38 H 11.227271 10.979793 8.574049 7.387925 7.386424 39 H 13.437637 12.993805 10.597880 9.476352 9.314469 40 H 12.390583 11.383285 9.302705 8.424674 7.876541 41 H 9.928652 8.998078 6.890490 5.956990 5.438276 42 H 4.145889 2.662130 1.086392 2.176084 2.903162 43 H 3.909550 3.173168 1.092123 2.120652 3.555036 16 17 18 19 20 16 C 0.000000 17 C 1.345624 0.000000 18 C 2.413899 1.452808 0.000000 19 C 2.759673 2.372123 1.347343 0.000000 20 C 2.438634 2.732264 2.356865 1.333776 0.000000 21 C 2.637898 3.718317 4.029134 3.613458 2.646269 22 C 3.097856 4.112064 4.605235 4.550557 3.865018 23 C 4.740138 5.556145 6.264177 6.584318 6.129951 24 C 4.824612 5.516253 5.911404 6.112815 5.744710 25 C 6.069718 6.575905 6.775233 7.004553 6.797441 26 C 7.175940 7.680985 7.992541 8.320139 8.120018 27 C 8.370912 8.765268 8.940757 9.272282 9.172530 28 C 8.614155 8.893714 8.839919 9.092402 9.096009 29 C 7.728229 7.969843 7.765876 7.914245 7.945906 30 C 6.417589 6.762754 6.658556 6.781887 6.711049 31 C 9.973067 10.177577 10.038644 10.295937 10.371775 32 H 5.599475 6.286803 6.990807 6.583550 5.713158 33 H 5.544770 6.180158 6.077938 4.968768 3.930453 34 H 1.082020 2.111650 3.400736 3.841278 3.424482 35 H 3.307240 2.192394 1.087913 2.160764 3.331002 36 H 3.479016 4.372160 4.342794 3.673162 2.719053 37 H 5.565400 6.325814 7.122507 7.548708 7.137564 38 H 7.263555 7.857586 8.352843 8.733272 8.454516 39 H 9.249072 9.652407 9.900427 10.283323 10.176294 40 H 8.196072 8.338399 7.948343 8.020820 8.143043 41 H 5.837357 6.146412 5.886705 5.883173 5.829623 42 H 4.311308 5.257732 5.273712 4.263938 2.963682 43 H 4.686641 5.890387 6.297676 5.542658 4.215901 21 22 23 24 25 21 C 0.000000 22 C 1.477338 0.000000 23 C 3.892113 2.426692 0.000000 24 C 3.614260 2.218515 1.367200 0.000000 25 C 4.866719 3.590147 2.538491 1.475942 0.000000 26 C 6.096133 4.722431 3.025146 2.507940 1.401042 27 C 7.281911 5.974988 4.406410 3.778967 2.421796 28 C 7.452742 6.309617 5.206308 4.268985 2.793160 29 C 6.494566 5.523235 4.950327 3.765926 2.422448 30 C 5.135104 4.138736 3.769070 2.487276 1.400719 31 C 8.830425 7.727017 6.616785 5.703637 4.227824 32 H 6.310163 7.337757 9.070052 9.478093 10.907022 33 H 5.005054 6.457046 8.796239 8.602710 9.776893 34 H 2.971284 3.094678 4.326934 4.715326 6.052248 35 H 4.843278 5.220618 6.625603 6.181888 6.851834 36 H 1.084715 2.127854 4.482595 3.910625 4.947319 37 H 4.934391 3.485438 1.079894 2.211496 2.942655 38 H 6.291114 4.842077 2.733456 2.737900 2.163307 39 H 8.222094 6.865589 5.066101 4.651802 3.403920 40 H 6.954984 6.158512 5.889785 4.633110 3.404887 41 H 4.487578 3.747227 4.038000 2.681394 2.148681 42 H 2.751764 4.145357 6.483104 6.205132 7.352868 43 H 3.073978 4.105935 6.089141 6.132370 7.412544 26 27 28 29 30 26 C 0.000000 27 C 1.385205 0.000000 28 C 2.407641 1.400290 0.000000 29 C 2.790079 2.427865 1.399514 0.000000 30 C 2.414598 2.789066 2.406854 1.385642 0.000000 31 C 3.718792 2.453349 1.434664 2.453174 3.718625 32 H 11.934673 13.253112 13.630574 12.751712 11.377800 33 H 11.047912 12.171277 12.163818 11.029476 9.782971 34 H 7.013630 8.281172 8.697678 7.955081 6.626216 35 H 8.022291 8.848841 8.656381 7.592873 6.617665 36 H 6.253599 7.321943 7.318835 6.246367 4.958905 37 H 2.918318 4.248391 5.279449 5.303883 4.305342 38 H 1.083853 2.130203 3.383858 3.873783 3.403259 39 H 2.145679 1.083679 2.158803 3.409888 3.872733 40 H 3.873941 3.410104 2.158118 1.083866 2.146799 41 H 3.394084 3.872068 3.390785 2.143157 1.083033 42 H 8.597527 9.715972 9.755927 8.685892 7.420586 43 H 8.483646 9.704611 9.978477 9.093433 7.781257 31 32 33 34 35 31 C 0.000000 32 H 15.039558 0.000000 33 H 13.451149 4.169202 0.000000 34 H 10.087505 5.520826 6.090782 0.000000 35 H 9.766141 8.029187 7.073018 4.194707 0.000000 36 H 8.635841 6.874176 4.861687 3.981133 5.086309 37 H 6.618386 9.766293 9.774893 5.024889 7.424410 38 H 4.581488 11.796241 11.255415 6.940580 8.454003 39 H 2.676712 14.066026 13.142752 9.078442 9.795971 40 H 2.676586 13.218475 11.214693 8.544484 7.700549 41 H 4.593542 10.748969 8.912631 6.198242 5.877933 42 H 11.062029 5.194974 2.566723 4.784579 6.244322 43 H 11.338492 4.817112 3.521971 4.761546 7.306022 36 37 38 39 40 36 H 0.000000 37 H 5.555065 0.000000 38 H 6.594475 2.273098 0.000000 39 H 8.312303 4.699778 2.451897 0.000000 40 H 6.574543 6.321768 4.957619 4.305642 0.000000 41 H 4.178143 4.779413 4.297740 4.955738 2.473274 42 H 2.481896 7.490389 8.815343 10.672055 8.960855 43 H 3.210639 6.969278 8.495284 10.557408 9.545199 41 42 43 41 H 0.000000 42 H 6.625542 0.000000 43 H 7.181199 1.774449 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251887 0.0641091 0.0618544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0498178006 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.0156704253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.022989 -0.018782 0.012728 Rot= 1.000000 0.000373 -0.000019 -0.000716 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2356 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1187 223. Error on total polarization charges = 0.00981 SCF Done: E(RwB97XD) = -1754.31434360 A.U. after 12 cycles NFock= 12 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 -0.000259897 -0.000088160 -0.000646319 2 9 0.000158750 0.000039172 0.000245935 3 9 0.000032189 0.000665363 0.000240571 4 8 0.000958133 0.000058872 0.000268738 5 1 -0.000238293 0.000096228 -0.000674846 6 7 0.000191349 0.000275522 0.000103324 7 7 -0.000177150 -0.000603676 0.001226038 8 7 -0.000248532 -0.000814015 0.000208728 9 7 -0.000477066 -0.000249012 0.000067068 10 7 0.000169404 -0.000008378 -0.000498975 11 6 0.000342486 0.001290837 0.000723988 12 6 0.000254960 -0.001007526 -0.001136808 13 6 -0.000658467 0.000303946 -0.000740459 14 6 -0.000151363 -0.000862099 0.000048132 15 6 -0.000470603 0.001463654 -0.000762280 16 6 0.000188301 -0.000592987 0.000088885 17 6 -0.000016114 0.000783919 0.000012688 18 6 0.000002645 -0.001616859 -0.000440216 19 6 0.000353896 0.001821251 0.000054029 20 6 -0.000753040 -0.001095349 0.000510067 21 6 0.000239479 -0.000616623 0.000456736 22 6 -0.000124361 -0.000357676 0.000613957 23 6 0.000784620 0.000235142 -0.000160042 24 6 0.000013052 0.000616201 -0.000112006 25 6 0.000008878 0.000226770 0.000020649 26 6 0.000191743 0.000591256 -0.000233363 27 6 0.000191416 0.000597170 -0.000217991 28 6 0.000022930 0.000158819 -0.000024054 29 6 -0.000220251 -0.000731280 0.000169647 30 6 -0.000036326 -0.000597738 -0.000207492 31 6 -0.000348461 -0.000055720 0.000974434 32 1 0.000025719 0.000024521 -0.000122911 33 1 -0.000037967 0.000158574 -0.000246163 34 1 -0.000149382 -0.000030087 0.000067820 35 1 -0.000070828 0.000140074 -0.000035053 36 1 0.000033546 0.000207548 0.000104784 37 1 -0.000050659 -0.000084869 0.000038950 38 1 0.000041943 -0.000244028 -0.000108403 39 1 -0.000071546 0.000076400 0.000239345 40 1 -0.000051573 0.000074634 0.000166586 41 1 0.000108087 -0.000055878 -0.000272569 42 1 -0.000005817 0.000190206 0.000092703 43 1 0.000304169 -0.000384120 -0.000103850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821251 RMS 0.000488675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365716 RMS 0.000365073 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= -6.06D-05 DEPred=-1.13D-04 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 5.0454D-01 2.2992D-01 Trust test= 5.35D-01 RLast= 7.66D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00694 0.00771 0.01057 0.01090 0.01181 Eigenvalues --- 0.01433 0.01535 0.01572 0.01612 0.01637 Eigenvalues --- 0.01649 0.01765 0.01787 0.01858 0.01959 Eigenvalues --- 0.02046 0.02097 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02210 0.02213 Eigenvalues --- 0.02217 0.02231 0.02337 0.02379 0.02412 Eigenvalues --- 0.02495 0.02504 0.02549 0.02590 0.02627 Eigenvalues --- 0.02706 0.03003 0.04510 0.04814 0.05393 Eigenvalues --- 0.06125 0.09152 0.09187 0.11518 0.12549 Eigenvalues --- 0.12888 0.15777 0.15854 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16157 0.17680 0.18041 0.20527 0.20820 Eigenvalues --- 0.22017 0.22165 0.22950 0.23048 0.23258 Eigenvalues --- 0.23481 0.23829 0.23975 0.24351 0.24561 Eigenvalues --- 0.24687 0.24970 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.28437 0.30457 0.30530 0.30949 Eigenvalues --- 0.31180 0.33117 0.33434 0.34497 0.34903 Eigenvalues --- 0.34989 0.35050 0.35118 0.35268 0.35308 Eigenvalues --- 0.35395 0.35425 0.35518 0.35680 0.35813 Eigenvalues --- 0.35904 0.35948 0.36145 0.36910 0.39906 Eigenvalues --- 0.40520 0.41939 0.42547 0.45706 0.46132 Eigenvalues --- 0.46496 0.46806 0.47953 0.48553 0.49042 Eigenvalues --- 0.49635 0.50230 0.51579 0.52296 0.54069 Eigenvalues --- 0.54789 0.55256 0.56995 0.57987 0.60772 Eigenvalues --- 0.63922 0.64642 1.28404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.99752057D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.61403 0.96431 -0.57835 Iteration 1 RMS(Cart)= 0.01494092 RMS(Int)= 0.00004980 Iteration 2 RMS(Cart)= 0.00010443 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29374 -0.00018 -0.00001 -0.00033 -0.00034 3.29341 R2 3.23916 0.00017 -0.00084 0.00047 -0.00036 3.23880 R3 2.53793 -0.00022 0.00150 -0.00026 0.00124 2.53918 R4 2.54863 0.00009 -0.00138 0.00025 -0.00112 2.54751 R5 1.84582 0.00057 -0.00257 0.00184 -0.00073 1.84509 R6 2.60380 -0.00031 0.00024 -0.00083 -0.00059 2.60321 R7 2.56180 -0.00036 0.00171 -0.00133 0.00037 2.56217 R8 2.50183 -0.00103 0.00307 -0.00242 0.00065 2.50248 R9 2.56036 -0.00074 0.00146 -0.00256 -0.00110 2.55926 R10 2.49562 0.00028 -0.00075 0.00078 0.00003 2.49565 R11 2.53147 0.00056 -0.00205 0.00140 -0.00065 2.53082 R12 2.74744 -0.00070 0.00040 -0.00024 0.00016 2.74761 R13 2.46042 -0.00023 0.00065 -0.00023 0.00042 2.46085 R14 2.60411 -0.00086 0.00190 -0.00220 -0.00030 2.60381 R15 2.19243 -0.00049 0.00047 -0.00034 0.00013 2.19256 R16 2.04112 0.00007 0.00003 -0.00021 -0.00017 2.04095 R17 2.03975 0.00005 -0.00040 0.00022 -0.00017 2.03957 R18 2.86783 -0.00011 0.00013 -0.00052 -0.00040 2.86743 R19 2.05298 0.00019 -0.00120 0.00118 -0.00001 2.05297 R20 2.06381 0.00041 -0.00147 0.00130 -0.00017 2.06364 R21 2.95557 0.00137 0.00297 0.00059 0.00356 2.95913 R22 2.77982 0.00044 -0.00160 0.00054 -0.00108 2.77874 R23 2.80198 -0.00011 -0.00099 -0.00044 -0.00145 2.80054 R24 2.78153 0.00023 0.00058 -0.00246 -0.00188 2.77965 R25 2.98852 -0.00003 0.00001 0.00166 0.00168 2.99021 R26 2.54286 -0.00002 0.00000 -0.00006 -0.00006 2.54280 R27 2.04472 0.00006 -0.00006 -0.00006 -0.00012 2.04460 R28 2.74541 -0.00065 -0.00079 -0.00073 -0.00151 2.74390 R29 2.54611 0.00035 0.00099 0.00100 0.00200 2.54811 R30 2.05586 0.00012 -0.00032 0.00029 -0.00003 2.05582 R31 2.52047 0.00046 0.00110 0.00112 0.00223 2.52270 R32 2.79176 -0.00013 0.00015 -0.00022 -0.00007 2.79169 R33 2.04981 0.00021 -0.00072 0.00058 -0.00014 2.04967 R34 2.58363 0.00016 -0.00027 0.00046 0.00018 2.58382 R35 2.04070 0.00011 -0.00031 0.00014 -0.00017 2.04053 R36 2.78913 0.00002 0.00001 0.00019 0.00021 2.78933 R37 2.64759 -0.00033 0.00083 -0.00069 0.00014 2.64773 R38 2.64698 -0.00066 0.00137 -0.00168 -0.00030 2.64667 R39 2.61766 0.00037 -0.00073 0.00101 0.00028 2.61794 R40 2.04818 0.00025 -0.00082 0.00061 -0.00021 2.04797 R41 2.64617 -0.00051 0.00113 -0.00128 -0.00016 2.64601 R42 2.04786 0.00015 -0.00055 0.00038 -0.00018 2.04768 R43 2.64470 -0.00031 0.00073 -0.00077 -0.00004 2.64466 R44 2.71112 0.00044 -0.00109 0.00116 0.00007 2.71120 R45 2.61848 0.00047 -0.00086 0.00120 0.00034 2.61883 R46 2.04821 0.00010 -0.00043 0.00020 -0.00023 2.04798 R47 2.04664 0.00020 -0.00064 0.00061 -0.00003 2.04661 A1 1.55620 -0.00062 0.00273 -0.00305 -0.00029 1.55591 A2 1.86517 -0.00017 0.00098 -0.00198 -0.00100 1.86417 A3 1.79522 -0.00052 0.00501 -0.00667 -0.00166 1.79356 A4 1.79521 -0.00082 0.00394 -0.00527 -0.00132 1.79389 A5 1.91034 0.00025 0.00058 0.00052 0.00112 1.91146 A6 2.09727 -0.00129 -0.00018 -0.00083 -0.00102 2.09626 A7 2.27533 0.00104 -0.00034 0.00025 -0.00010 2.27524 A8 1.94978 0.00004 0.00004 -0.00047 -0.00042 1.94935 A9 1.99847 0.00086 -0.00603 0.00761 0.00158 2.00006 A10 2.16053 -0.00054 0.00378 -0.00453 -0.00074 2.15979 A11 2.12418 -0.00032 0.00224 -0.00308 -0.00084 2.12334 A12 1.92551 0.00023 -0.00351 0.00379 0.00027 1.92578 A13 2.21441 -0.00038 0.00317 -0.00343 -0.00027 2.21414 A14 2.14326 0.00015 0.00036 -0.00036 -0.00001 2.14325 A15 1.92703 -0.00058 -0.00407 0.00321 -0.00086 1.92617 A16 1.88663 0.00070 0.00432 -0.00185 0.00248 1.88911 A17 1.90798 -0.00049 -0.00116 -0.00076 -0.00191 1.90607 A18 1.96027 0.00026 0.00421 -0.00282 0.00140 1.96166 A19 1.87768 0.00011 -0.00202 0.00117 -0.00084 1.87684 A20 1.90381 -0.00003 -0.00147 0.00108 -0.00040 1.90341 A21 1.97929 -0.00116 -0.00074 0.00054 -0.00022 1.97906 A22 2.00541 0.00045 -0.00662 0.00644 -0.00018 2.00523 A23 2.00578 0.00044 0.00196 -0.00182 0.00015 2.00593 A24 2.11766 0.00062 0.00697 -0.00868 -0.00171 2.11595 A25 2.10436 0.00062 -0.00097 0.00308 0.00209 2.10646 A26 2.03708 -0.00063 -0.00218 0.00108 -0.00111 2.03597 A27 2.16602 0.00074 0.00717 -0.00522 0.00194 2.16797 A28 1.94163 0.00008 -0.00136 0.00232 0.00096 1.94259 A29 2.07336 -0.00015 -0.00230 0.00236 0.00006 2.07343 A30 2.09623 -0.00004 -0.00006 -0.00171 -0.00176 2.09447 A31 2.10138 -0.00024 0.00159 -0.00217 -0.00060 2.10078 A32 2.07870 0.00024 -0.00166 0.00201 0.00036 2.07907 A33 2.10298 0.00000 0.00007 0.00016 0.00024 2.10322 A34 2.11156 -0.00017 0.00052 -0.00170 -0.00118 2.11038 A35 2.07689 -0.00011 -0.00003 -0.00043 -0.00047 2.07642 A36 2.07987 0.00027 -0.00010 0.00162 0.00151 2.08139 A37 2.02027 0.00064 -0.00059 0.00352 0.00290 2.02318 A38 2.06968 -0.00027 0.00076 -0.00182 -0.00112 2.06855 A39 2.17689 -0.00039 0.00129 -0.00273 -0.00151 2.17539 A40 2.14776 -0.00099 -0.00039 -0.00440 -0.00476 2.14300 A41 2.06723 0.00049 0.00377 -0.00438 -0.00064 2.06659 A42 2.12336 -0.00091 -0.00356 0.00144 -0.00215 2.12121 A43 2.08507 0.00045 0.00078 0.00285 0.00361 2.08868 A44 2.19166 -0.00061 -0.00049 0.00092 0.00045 2.19211 A45 2.02679 0.00050 -0.00204 0.00168 -0.00037 2.02642 A46 2.13552 -0.00032 -0.00353 0.00215 -0.00138 2.13414 A47 1.93452 0.00003 0.00264 -0.00389 -0.00124 1.93328 A48 1.94403 0.00006 0.00172 -0.00094 0.00077 1.94480 A49 1.99024 0.00048 -0.00203 0.00247 0.00046 1.99070 A50 2.19624 -0.00001 -0.00005 -0.00015 -0.00020 2.19604 A51 2.09659 -0.00046 0.00213 -0.00238 -0.00026 2.09633 A52 1.93024 0.00040 -0.00221 0.00253 0.00034 1.93058 A53 2.10276 -0.00021 0.00068 -0.00164 -0.00096 2.10180 A54 2.25017 -0.00019 0.00149 -0.00088 0.00061 2.25078 A55 1.99818 -0.00029 0.00157 -0.00163 -0.00005 1.99813 A56 2.07843 -0.00017 0.00098 -0.00091 0.00007 2.07850 A57 2.20652 0.00046 -0.00252 0.00251 -0.00001 2.20650 A58 2.11704 0.00039 -0.00211 0.00210 -0.00001 2.11704 A59 2.08847 -0.00015 0.00087 -0.00084 0.00004 2.08851 A60 2.07767 -0.00024 0.00124 -0.00127 -0.00003 2.07764 A61 2.10713 0.00016 -0.00073 0.00073 -0.00000 2.10713 A62 2.10344 -0.00017 0.00113 -0.00089 0.00024 2.10367 A63 2.07256 0.00001 -0.00039 0.00015 -0.00023 2.07233 A64 2.08769 0.00021 -0.00117 0.00098 -0.00019 2.08750 A65 2.09812 0.00011 -0.00114 0.00096 -0.00018 2.09794 A66 2.09736 -0.00032 0.00231 -0.00194 0.00037 2.09773 A67 2.09892 -0.00049 0.00254 -0.00217 0.00037 2.09930 A68 2.09178 0.00012 -0.00106 0.00088 -0.00018 2.09160 A69 2.09248 0.00038 -0.00148 0.00129 -0.00019 2.09229 A70 2.08699 0.00035 -0.00191 0.00154 -0.00037 2.08662 A71 2.09713 -0.00034 0.00239 -0.00190 0.00049 2.09762 A72 2.09906 -0.00001 -0.00048 0.00036 -0.00012 2.09894 A73 2.10794 0.00001 0.00004 0.00019 0.00022 2.10816 A74 2.08106 -0.00023 0.00188 -0.00159 0.00029 2.08135 A75 2.09419 0.00022 -0.00192 0.00141 -0.00051 2.09368 A76 3.13681 0.00043 0.00402 0.00346 0.00748 3.14429 A77 3.14204 -0.00003 -0.00048 -0.00003 -0.00051 3.14153 D1 0.01303 -0.00027 -0.01003 0.00820 -0.00183 0.01120 D2 3.13779 -0.00017 -0.00574 0.00407 -0.00166 3.13613 D3 -0.01437 0.00028 0.00940 -0.00736 0.00204 -0.01233 D4 3.12312 0.00006 0.00571 -0.00504 0.00067 3.12379 D5 -0.84384 -0.00026 0.00032 -0.00503 -0.00470 -0.84854 D6 1.69829 -0.00016 0.00231 -0.01072 -0.00839 1.68990 D7 2.92056 -0.00035 0.00043 -0.00871 -0.00831 2.91226 D8 -0.00671 -0.00009 -0.00037 -0.00036 -0.00074 -0.00745 D9 3.13379 0.00004 0.00219 -0.00203 0.00016 3.13395 D10 0.00696 -0.00003 -0.00366 0.00374 0.00008 0.00703 D11 -3.13872 0.00012 -0.00470 0.00371 -0.00101 -3.13973 D12 0.00095 -0.00017 -0.00618 0.00524 -0.00094 0.00000 D13 3.12160 -0.00009 -0.00351 0.00274 -0.00076 3.12084 D14 0.00367 0.00016 0.00407 -0.00301 0.00106 0.00472 D15 -3.13686 0.00003 0.00156 -0.00138 0.00018 -3.13668 D16 -0.00525 0.00013 0.00647 -0.00591 0.00056 -0.00469 D17 3.14023 -0.00001 0.00748 -0.00588 0.00159 -3.14137 D18 -3.12308 0.00007 0.00342 -0.00306 0.00036 -3.12272 D19 0.02240 -0.00007 0.00443 -0.00303 0.00139 0.02379 D20 -0.83910 0.00041 0.01093 -0.00108 0.00985 -0.82925 D21 -2.98964 -0.00000 0.00543 0.00160 0.00703 -2.98261 D22 1.22326 -0.00009 0.00536 0.00180 0.00715 1.23042 D23 2.27658 0.00050 0.01426 -0.00417 0.01009 2.28667 D24 0.12604 0.00009 0.00876 -0.00149 0.00727 0.13330 D25 -1.94425 -0.00001 0.00869 -0.00129 0.00739 -1.93686 D26 -0.00778 0.00018 0.00766 -0.00659 0.00107 -0.00671 D27 -3.13360 0.00008 0.00366 -0.00274 0.00092 -3.13268 D28 -0.00377 0.00004 -0.00013 0.00070 0.00057 -0.00320 D29 -3.13529 0.00000 -0.00377 0.00425 0.00048 -3.13481 D30 1.18069 -0.00084 -0.00647 -0.01344 -0.01992 1.16078 D31 -1.31850 -0.00081 -0.00320 -0.01340 -0.01660 -1.33509 D32 -2.62253 -0.00087 -0.00539 -0.01152 -0.01691 -2.63944 D33 -2.99538 -0.00017 -0.00094 -0.01547 -0.01641 -3.01179 D34 0.78861 -0.00015 0.00233 -0.01542 -0.01309 0.77552 D35 -0.51542 -0.00020 0.00014 -0.01354 -0.01340 -0.52882 D36 -0.90014 0.00002 -0.00154 -0.01506 -0.01661 -0.91675 D37 2.88386 0.00005 0.00172 -0.01502 -0.01329 2.87056 D38 1.57982 -0.00001 -0.00047 -0.01314 -0.01360 1.56622 D39 -0.02766 0.00006 0.00686 -0.00685 -0.00001 -0.02768 D40 -2.57897 -0.00027 0.00050 -0.00421 -0.00373 -2.58270 D41 2.46268 -0.00051 0.00559 -0.00900 -0.00340 2.45928 D42 -0.08863 -0.00084 -0.00077 -0.00636 -0.00712 -0.09575 D43 0.08217 -0.00016 0.00517 -0.00611 -0.00094 0.08123 D44 2.66914 -0.00021 0.00392 -0.00287 0.00106 2.67020 D45 -2.38844 0.00043 0.00506 -0.00893 -0.00388 -2.39231 D46 0.19853 0.00038 0.00381 -0.00569 -0.00187 0.19665 D47 -2.92866 -0.00025 -0.00614 0.00744 0.00130 -2.92736 D48 0.22955 -0.00023 -0.00625 0.00709 0.00084 0.23039 D49 -0.30431 0.00030 0.00233 0.00267 0.00500 -0.29932 D50 2.85389 0.00032 0.00222 0.00232 0.00453 2.85843 D51 2.24169 0.00010 -0.00333 0.00659 0.00326 2.24495 D52 -0.88329 0.00013 -0.00344 0.00624 0.00280 -0.88049 D53 0.11049 -0.00028 -0.00267 -0.00459 -0.00727 0.10322 D54 3.12274 -0.00007 0.00504 -0.00532 -0.00027 3.12247 D55 -2.46844 -0.00037 -0.00830 -0.00188 -0.01019 -2.47863 D56 0.54381 -0.00016 -0.00059 -0.00260 -0.00319 0.54062 D57 1.27758 -0.00013 -0.00170 -0.00746 -0.00915 1.26843 D58 -1.99336 0.00008 0.00602 -0.00818 -0.00215 -1.99551 D59 -0.20630 -0.00031 -0.00306 -0.00042 -0.00347 -0.20978 D60 -2.55675 -0.00008 -0.00517 0.00357 -0.00159 -2.55834 D61 2.28629 -0.00048 -0.00976 0.00540 -0.00436 2.28193 D62 -0.06416 -0.00025 -0.01187 0.00940 -0.00247 -0.06663 D63 3.13186 0.00008 -0.00498 0.00539 0.00040 3.13226 D64 -0.19595 -0.00001 -0.00264 0.00219 -0.00046 -0.19641 D65 -0.02658 0.00006 -0.00489 0.00576 0.00087 -0.02571 D66 2.92879 -0.00003 -0.00255 0.00256 0.00001 2.92880 D67 -2.81872 -0.00020 0.00336 -0.00912 -0.00576 -2.82448 D68 0.50692 -0.00007 -0.00406 -0.00308 -0.00715 0.49977 D69 0.50537 -0.00010 0.00101 -0.00583 -0.00483 0.50053 D70 -2.45218 0.00003 -0.00640 0.00020 -0.00622 -2.45840 D71 -0.26974 0.00027 0.00083 0.00563 0.00644 -0.26331 D72 2.67505 0.00015 0.00868 -0.00066 0.00801 2.68306 D73 2.74185 0.00025 0.00737 -0.00218 0.00517 2.74702 D74 -0.26609 -0.00008 -0.00122 -0.00099 -0.00220 -0.26829 D75 -0.09024 -0.00001 -0.00494 0.01080 0.00587 -0.08437 D76 3.03359 0.00010 -0.00044 0.00649 0.00605 3.03963 D77 1.23724 0.00015 -0.00524 0.01217 0.00693 1.24418 D78 -1.92212 0.00026 -0.00074 0.00786 0.00711 -1.91500 D79 -2.69922 -0.00010 -0.00277 0.00702 0.00424 -2.69498 D80 0.42460 0.00001 0.00173 0.00270 0.00442 0.42902 D81 0.01349 -0.00024 -0.00740 0.00547 -0.00193 0.01156 D82 -3.13904 -0.00020 -0.00342 0.00159 -0.00183 -3.14087 D83 -3.12355 0.00000 -0.00331 0.00290 -0.00041 -3.12396 D84 0.00710 0.00004 0.00068 -0.00098 -0.00031 0.00680 D85 -2.96064 0.00004 0.00152 -0.00076 0.00077 -2.95988 D86 0.18148 0.00003 0.00167 -0.00113 0.00055 0.18203 D87 0.19234 -0.00000 -0.00263 0.00329 0.00066 0.19300 D88 -2.94872 -0.00001 -0.00248 0.00292 0.00044 -2.94828 D89 -3.13300 0.00001 -0.00020 0.00002 -0.00017 -3.13317 D90 0.01988 0.00002 -0.00104 0.00076 -0.00028 0.01959 D91 0.00806 0.00001 -0.00035 0.00039 0.00004 0.00810 D92 -3.12225 0.00003 -0.00119 0.00113 -0.00007 -3.12231 D93 3.13503 -0.00001 0.00046 -0.00029 0.00017 3.13520 D94 -0.00521 -0.00001 0.00062 -0.00019 0.00043 -0.00478 D95 -0.00604 -0.00001 0.00061 -0.00065 -0.00005 -0.00608 D96 3.13691 -0.00001 0.00077 -0.00055 0.00022 3.13712 D97 -0.00461 -0.00000 -0.00010 0.00004 -0.00006 -0.00467 D98 -3.14042 0.00000 -0.00032 0.00031 -0.00000 -3.14042 D99 3.12589 -0.00002 0.00074 -0.00069 0.00005 3.12594 D100 -0.00992 -0.00001 0.00053 -0.00042 0.00011 -0.00981 D101 -0.00094 -0.00000 0.00030 -0.00022 0.00008 -0.00086 D102 -3.13953 0.00000 -0.00007 0.00022 0.00015 -3.13938 D103 3.13487 -0.00001 0.00050 -0.00049 0.00002 3.13489 D104 -0.00372 -0.00000 0.00013 -0.00005 0.00009 -0.00363 D105 0.00293 0.00000 -0.00004 -0.00004 -0.00008 0.00285 D106 -3.14050 0.00001 -0.00039 0.00034 -0.00005 -3.14055 D107 3.14152 -0.00000 0.00033 -0.00048 -0.00015 3.14137 D108 -0.00192 -0.00000 -0.00001 -0.00010 -0.00012 -0.00203 D109 0.00061 0.00001 -0.00041 0.00048 0.00006 0.00067 D110 3.14084 0.00000 -0.00058 0.00038 -0.00020 3.14064 D111 -3.13914 0.00000 -0.00007 0.00010 0.00003 -3.13911 D112 0.00109 0.00000 -0.00023 0.00000 -0.00023 0.00086 Item Value Threshold Converged? Maximum Force 0.001366 0.000002 NO RMS Force 0.000365 0.000001 NO Maximum Displacement 0.077864 0.000006 NO RMS Displacement 0.014911 0.000004 NO Predicted change in Energy=-8.580663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678762 5.274633 7.284442 2 9 0 -1.119927 8.017680 3.911216 3 9 0 3.880089 9.705226 3.933772 4 8 0 3.116722 5.646641 4.847224 5 1 0 3.303382 5.423524 3.915187 6 7 0 5.284985 7.426062 0.935284 7 7 0 4.397823 6.024542 2.458950 8 7 0 4.983923 7.079826 3.072949 9 7 0 2.052078 7.522269 8.464403 10 7 0 -0.483078 9.378929 15.403855 11 6 0 4.602235 6.280423 1.179562 12 6 0 5.501849 7.902432 2.151713 13 6 0 4.953932 7.189070 4.522499 14 6 0 3.550169 6.939673 5.041819 15 6 0 2.435242 8.033066 4.925707 16 6 0 1.072043 7.559311 4.588797 17 6 0 0.116715 8.436056 4.229240 18 6 0 0.353778 9.857228 4.409246 19 6 0 1.641488 10.252427 4.347558 20 6 0 2.664379 9.398522 4.429065 21 6 0 3.088940 7.566911 6.289235 22 6 0 2.308325 6.898402 7.350439 23 6 0 1.025975 5.491314 8.854274 24 6 0 1.325579 6.736709 9.332531 25 6 0 0.937127 7.288158 10.645442 26 6 0 0.391342 6.472034 11.645037 27 6 0 0.021636 7.003874 12.869646 28 6 0 0.200810 8.371181 13.112450 29 6 0 0.750887 9.197010 12.125537 30 6 0 1.114455 8.653208 10.903814 31 6 0 -0.177785 8.926779 14.379869 32 1 0 4.245835 5.617587 0.404915 33 1 0 6.020314 8.813924 2.407164 34 1 0 0.851877 6.501791 4.650515 35 1 0 -0.469249 10.482139 4.749291 36 1 0 3.725870 8.344837 6.696167 37 1 0 0.462021 4.700444 9.325922 38 1 0 0.260101 5.409399 11.477488 39 1 0 -0.398650 6.364642 13.637045 40 1 0 0.889769 10.254905 12.315475 41 1 0 1.539914 9.286432 10.135086 42 1 0 5.328513 8.171119 4.797272 43 1 0 5.604802 6.425659 4.953900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.170649 0.000000 3 F 5.975198 5.277166 0.000000 4 O 2.854146 4.944404 4.229567 0.000000 5 H 3.743453 5.127897 4.320406 0.976380 0.000000 6 N 7.612181 7.087248 4.019857 4.813624 4.100820 7 N 5.589367 6.043777 3.998823 2.736399 1.918241 8 N 5.649733 6.232114 2.975264 2.947628 2.505378 9 N 2.565842 5.571226 5.351032 4.211345 5.163900 10 N 9.351132 11.590483 12.276258 11.761419 12.726822 11 C 6.843088 6.574430 4.453812 4.007514 3.147211 12 C 6.918543 6.852522 3.009304 4.247729 3.753409 13 C 4.692562 6.160522 2.798354 2.420718 2.492046 14 C 3.362125 4.924446 2.997483 1.377561 1.904970 15 C 3.707404 3.697115 2.422321 2.483062 2.929936 16 C 3.585298 2.339648 3.594320 2.811725 3.161362 17 C 4.665709 1.343675 3.982597 4.142798 4.396456 18 C 5.569786 2.409103 3.561468 5.055169 5.348084 19 C 5.779715 3.579092 2.341363 4.862020 5.125148 20 C 5.111857 4.061510 1.348085 3.802115 4.058695 21 C 2.869421 4.855175 3.278189 2.401584 3.205651 22 C 1.742795 4.983367 4.692794 2.913159 3.868638 23 C 1.713901 5.951575 7.079150 4.522366 5.439280 24 C 2.541077 6.083752 6.669649 4.951203 5.914708 25 C 3.987559 7.079087 7.716849 6.408162 7.373761 26 C 4.701703 8.030251 9.060270 7.370158 8.326460 27 C 6.077076 9.087598 10.101229 8.705222 9.666939 28 C 6.763035 9.302258 9.978222 9.178215 10.144175 29 C 6.299381 8.506810 8.783804 8.436594 9.389583 30 C 4.983279 7.368364 7.572118 7.052007 8.003947 31 C 8.193291 10.550202 11.233578 10.605866 11.571555 32 H 7.350875 6.844414 5.412522 4.583650 3.639764 33 H 7.427213 7.340246 2.775881 4.941298 4.598985 34 H 3.021130 2.594705 4.466071 2.428888 2.777273 35 H 6.177302 2.683153 4.492817 6.020865 6.365380 36 H 3.736693 5.598637 3.083062 3.327148 4.055418 37 H 2.444953 6.544131 8.112110 5.291641 6.154042 38 H 4.428588 8.121334 9.405642 7.223362 8.151696 39 H 6.771951 9.891638 11.118481 9.493909 10.445347 40 H 7.122985 8.926120 8.916115 9.053739 9.986622 41 H 4.923412 6.886294 6.641394 6.610286 7.531204 42 H 5.281697 6.510838 2.279704 3.356710 3.525408 43 H 4.708511 6.988827 3.843288 2.609366 2.716566 6 7 8 9 10 6 N 0.000000 7 N 2.252304 0.000000 8 N 2.186350 1.354301 0.000000 9 N 8.194423 6.619001 6.152987 0.000000 10 N 15.697891 14.235366 13.683027 7.617755 0.000000 11 C 1.355842 1.320641 2.090369 7.817569 15.420494 12 C 1.324257 2.199940 1.339255 7.203854 14.615699 13 C 3.610245 2.433848 1.453970 4.906158 12.359630 14 C 4.484394 2.868308 2.439619 3.781240 11.383710 15 C 4.940947 3.737750 3.291983 3.595844 10.959905 16 C 5.578063 4.237048 4.222619 3.997770 11.076772 17 C 6.211380 5.222759 5.183250 4.745233 11.230350 18 C 6.503521 5.903172 5.562185 4.978007 11.036780 19 C 5.736464 5.388806 4.781412 4.956890 11.292408 20 C 4.792147 4.274333 3.549040 4.492125 11.417218 21 C 5.788544 4.331646 3.764666 2.410068 9.955853 22 C 7.091765 5.390389 5.048630 1.302224 8.877074 23 C 9.197435 7.249404 7.184180 2.308606 7.764521 24 C 9.309449 7.562537 7.258345 1.377879 6.863931 25 C 10.640021 8.977293 8.588516 2.460661 5.388024 26 C 11.813412 10.031766 9.743814 3.738645 4.831496 27 C 13.050290 11.335462 10.982046 4.878278 3.509677 28 C 13.229719 11.688400 11.195417 5.074662 2.594955 29 C 12.203116 10.807756 10.215205 4.231046 3.507582 30 C 10.875237 9.434305 8.875289 2.847611 4.830026 31 C 14.589409 13.094559 12.565863 6.475930 1.160255 32 H 2.152140 2.099469 3.130706 8.567130 16.170297 33 H 2.152510 3.227353 2.127081 7.355638 14.543979 34 H 5.857445 4.195767 4.460565 4.126451 11.211349 35 H 7.549666 6.986001 6.642510 5.377730 10.711536 36 H 6.038440 4.877427 4.038646 2.569992 9.726686 37 H 10.054490 8.024904 8.075192 3.351596 7.728046 38 H 11.851348 9.941487 9.784738 4.093175 5.632570 39 H 13.955824 12.168468 11.877866 5.839725 3.494949 40 H 12.523139 11.285100 10.595637 4.863025 3.491437 41 H 10.105587 8.816498 8.161133 2.483096 5.644553 42 H 3.933440 3.307827 2.069529 4.960230 12.154546 43 H 4.153597 2.800440 2.086002 5.113514 12.449323 11 12 13 14 15 11 C 0.000000 12 C 2.094109 0.000000 13 C 3.482033 2.535691 0.000000 14 C 4.056905 3.617827 1.517380 0.000000 15 C 4.669177 4.137172 2.686765 1.565903 0.000000 16 C 5.071557 5.067573 3.900069 2.594280 1.481980 17 C 5.836710 5.796598 5.003963 3.832500 2.454187 18 C 6.424468 5.951498 5.319146 4.373694 2.815457 19 C 5.880394 5.024600 4.515202 3.885795 2.426905 20 C 4.902764 3.933937 3.183153 2.684405 1.470928 21 C 5.482141 4.801437 2.596597 1.470445 1.582350 22 C 6.612385 6.183318 3.883422 2.621757 2.680092 23 C 8.503736 8.412566 6.088965 4.796260 4.886734 24 C 8.798611 8.388342 6.042018 4.837376 4.725673 25 C 10.200560 9.662166 7.323590 6.192740 5.959413 26 C 11.282486 10.875961 8.488929 7.334805 7.194702 27 C 12.576300 12.071215 9.697252 8.586591 8.366056 28 C 12.889439 12.184355 9.888216 8.854520 8.492925 29 C 11.964686 11.123162 8.916479 7.944219 7.485277 30 C 10.599801 9.818970 7.589892 6.575097 6.153602 31 C 14.286353 13.521662 11.248195 10.249166 9.849254 32 H 1.080023 3.138373 4.463794 4.871625 5.436023 33 H 3.152234 1.079296 2.872624 4.068887 4.450341 34 H 5.114851 5.461506 4.161201 2.761456 2.219815 35 H 7.491150 7.004021 6.348750 5.365665 3.803308 36 H 5.955060 4.899172 2.751139 2.177665 2.213018 37 H 9.273666 9.333910 7.031600 5.736231 5.861899 38 H 11.209820 10.984590 8.577362 7.388107 7.385167 39 H 13.424038 13.003597 10.602111 9.476378 9.311390 40 H 12.393041 11.406467 9.308450 8.424641 7.869799 41 H 9.930524 9.019237 6.896056 5.957330 5.432326 42 H 4.146086 2.664812 1.086384 2.176871 2.899408 43 H 3.907923 3.169182 1.092032 2.119777 3.553964 16 17 18 19 20 16 C 0.000000 17 C 1.345591 0.000000 18 C 2.414243 1.452009 0.000000 19 C 2.763212 2.374475 1.348401 0.000000 20 C 2.437980 2.730725 2.355776 1.334954 0.000000 21 C 2.638072 3.719289 4.032496 3.616244 2.644860 22 C 3.097073 4.112105 4.607116 4.550983 3.861579 23 C 4.740572 5.557805 6.266684 6.584644 6.126427 24 C 4.821199 5.512958 5.909380 6.108193 5.737735 25 C 6.064213 6.569504 6.769827 6.996167 6.788253 26 C 7.171893 7.676382 7.988593 8.313088 8.111799 27 C 8.365664 8.758812 8.934781 9.262991 9.163069 28 C 8.606442 8.883845 8.830487 9.079536 9.084370 29 C 7.719304 7.958186 7.754658 7.899622 7.933331 30 C 6.409201 6.752227 6.648888 6.769029 6.699263 31 C 9.964794 10.166749 10.028041 10.281748 10.359485 32 H 5.598939 6.294352 7.011229 6.618821 5.743714 33 H 5.551483 6.189929 6.099709 5.000853 3.961330 34 H 1.081957 2.111710 3.400776 3.844807 3.424216 35 H 3.308212 2.190950 1.087895 2.160872 3.331125 36 H 3.478629 4.372647 4.346072 3.674168 2.716020 37 H 5.566471 6.328523 7.125858 7.549819 7.134531 38 H 7.261916 7.856100 8.351766 8.729206 8.448308 39 H 9.244510 9.646924 9.895280 10.274804 10.167274 40 H 8.185414 8.324242 7.934349 8.003299 8.128843 41 H 5.827793 6.134138 5.875199 5.868470 5.816843 42 H 4.305265 5.249351 5.267022 4.257727 2.956299 43 H 4.686616 5.889476 6.296473 5.542532 4.214197 21 22 23 24 25 21 C 0.000000 22 C 1.477300 0.000000 23 C 3.891445 2.426075 0.000000 24 C 3.613907 2.218247 1.367296 0.000000 25 C 4.866676 3.590145 2.538665 1.476051 0.000000 26 C 6.095933 4.722307 3.025381 2.508094 1.401117 27 C 7.281976 5.975092 4.406784 3.779263 2.421988 28 C 7.452812 6.309633 5.206399 4.269004 2.793069 29 C 6.495085 5.523655 4.950657 3.766196 2.422619 30 C 5.135462 4.138979 3.769087 2.487262 1.400558 31 C 8.830576 7.727091 6.616921 5.703695 4.227771 32 H 6.305830 7.323574 9.042959 9.459527 10.890672 33 H 5.021800 6.471789 8.806156 8.620676 9.799795 34 H 2.970578 3.093239 4.327004 4.711778 6.046882 35 H 4.850844 5.227242 6.632866 6.185123 6.851570 36 H 1.084639 2.128305 4.482126 3.911251 4.948781 37 H 4.933437 3.484594 1.079802 2.211821 2.943319 38 H 6.290878 4.841992 2.733957 2.738218 2.163423 39 H 8.221863 6.865422 5.066276 4.651907 3.403949 40 H 6.955374 6.158733 5.889844 4.633097 3.404826 41 H 4.488519 3.747986 4.038258 2.681627 2.148701 42 H 2.758026 4.154516 6.492491 6.216878 7.366477 43 H 3.068410 4.102882 6.087000 6.130326 7.411123 26 27 28 29 30 26 C 0.000000 27 C 1.385353 0.000000 28 C 2.407563 1.400208 0.000000 29 C 2.790276 2.428034 1.399492 0.000000 30 C 2.414502 2.789095 2.406733 1.385824 0.000000 31 C 3.718734 2.453182 1.434703 2.453053 3.718559 32 H 11.913334 13.233864 13.617120 12.743622 11.368703 33 H 11.068336 12.195243 12.192859 11.061663 9.812561 34 H 7.009730 8.276201 8.690389 7.946720 6.618254 35 H 8.023271 8.847568 8.651449 7.586125 6.612962 36 H 6.254421 7.323345 7.320891 6.249382 4.961741 37 H 2.919217 4.249437 5.280184 5.304752 4.305782 38 H 1.083740 2.130099 3.383603 3.873866 3.403134 39 H 2.145627 1.083586 2.158876 3.410043 3.872669 40 H 3.874019 3.410273 2.158298 1.083747 2.146789 41 H 3.394113 3.872087 3.390514 2.143001 1.083019 42 H 8.611296 9.730808 9.771159 8.701182 7.435089 43 H 8.482548 9.703871 9.977481 9.092483 7.779888 31 32 33 34 35 31 C 0.000000 32 H 15.027258 0.000000 33 H 13.482390 4.168254 0.000000 34 H 10.079737 5.506894 6.090265 0.000000 35 H 9.759720 8.047949 7.098093 4.195033 0.000000 36 H 8.638082 6.876635 4.886723 3.980119 5.094841 37 H 6.619187 9.733589 9.781848 5.025562 7.432417 38 H 4.581214 11.769931 11.271274 6.939097 8.457735 39 H 2.676773 14.043453 13.164813 9.074158 9.795455 40 H 2.676810 13.214739 11.250491 8.534572 7.690625 41 H 4.593258 10.745169 8.945280 6.189357 5.871392 42 H 11.077748 5.194758 2.569904 4.780006 6.241567 43 H 11.337671 4.815915 3.516010 4.763206 7.306914 36 37 38 39 40 36 H 0.000000 37 H 5.554271 0.000000 38 H 6.594648 2.274340 0.000000 39 H 8.313160 4.700648 2.451557 0.000000 40 H 6.577876 6.322376 4.957583 4.305892 0.000000 41 H 4.182245 4.779947 4.297831 4.955663 2.472797 42 H 2.490872 7.499133 8.828430 10.686689 8.975967 43 H 3.201425 6.967003 8.494457 10.556616 9.543974 41 42 43 41 H 0.000000 42 H 6.640005 0.000000 43 H 7.179974 1.774119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3247915 0.0641794 0.0618484 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.6495856301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.6154685068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.005718 0.008927 -0.004780 Rot= 1.000000 -0.000209 0.000132 0.000357 Ang= -0.05 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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3214 3183. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1904 59. Error on total polarization charges = 0.00981 SCF Done: E(RwB97XD) = -1754.31441148 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000078592 -0.000036674 -0.000593736 2 9 0.000488966 0.000188676 0.000253377 3 9 0.000633536 0.000469863 -0.000242803 4 8 0.000375360 0.000665700 0.001605318 5 1 0.000181768 -0.000485833 -0.001331511 6 7 -0.000147403 -0.000205957 0.000821853 7 7 0.000117144 -0.000068682 -0.000089979 8 7 -0.000298113 0.000009291 0.001288969 9 7 -0.000375396 -0.000413809 -0.000164758 10 7 0.000145702 -0.000348653 -0.000552858 11 6 0.000355617 0.000950514 -0.000198200 12 6 0.000203586 -0.000751981 -0.001352573 13 6 -0.000158054 -0.000271460 -0.000254574 14 6 -0.000617078 -0.000723307 -0.000138059 15 6 -0.000665382 0.001170323 -0.000577831 16 6 0.000330269 -0.000575813 0.000134596 17 6 -0.000585777 0.000619926 -0.000148207 18 6 0.000361633 -0.001485386 -0.000300848 19 6 0.000226867 0.001311224 -0.000047454 20 6 -0.001076097 -0.000701191 0.000601208 21 6 0.000363437 -0.000485438 0.000272875 22 6 -0.000086058 -0.000198027 0.000660909 23 6 0.000638719 0.000261474 -0.000194151 24 6 -0.000036030 0.000519214 0.000009597 25 6 0.000023259 0.000039839 0.000038322 26 6 0.000159249 0.000715202 -0.000138839 27 6 0.000301579 0.000545239 -0.000522753 28 6 -0.000090275 -0.000045693 0.000224444 29 6 -0.000192217 -0.000930752 0.000008832 30 6 -0.000068805 -0.000381622 -0.000074646 31 6 -0.000248679 0.000585521 0.000921686 32 1 -0.000007838 -0.000021781 -0.000195049 33 1 -0.000075799 0.000312496 -0.000133273 34 1 -0.000171881 -0.000062709 0.000098448 35 1 -0.000123585 0.000160870 -0.000002837 36 1 0.000032877 0.000282598 0.000168282 37 1 -0.000124200 -0.000077362 0.000140025 38 1 0.000051234 -0.000321919 -0.000156185 39 1 -0.000096310 0.000063824 0.000297082 40 1 -0.000056363 0.000141445 0.000213077 41 1 0.000129021 -0.000077767 -0.000299378 42 1 -0.000108929 0.000120507 -0.000048861 43 1 0.000369039 -0.000461929 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605318 RMS 0.000486544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001416757 RMS 0.000271294 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= -6.79D-05 DEPred=-8.58D-05 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 5.0454D-01 1.8901D-01 Trust test= 7.91D-01 RLast= 6.30D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00558 0.00977 0.01065 0.01089 0.01159 Eigenvalues --- 0.01442 0.01546 0.01567 0.01612 0.01646 Eigenvalues --- 0.01759 0.01787 0.01790 0.01853 0.02009 Eigenvalues --- 0.02062 0.02095 0.02103 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02213 0.02214 Eigenvalues --- 0.02217 0.02250 0.02336 0.02383 0.02452 Eigenvalues --- 0.02496 0.02519 0.02549 0.02587 0.02697 Eigenvalues --- 0.02871 0.02918 0.04589 0.04988 0.05468 Eigenvalues --- 0.06568 0.09166 0.09179 0.11300 0.12173 Eigenvalues --- 0.12763 0.15783 0.15969 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16113 Eigenvalues --- 0.16309 0.17435 0.17974 0.20485 0.20822 Eigenvalues --- 0.22014 0.22448 0.23030 0.23073 0.23338 Eigenvalues --- 0.23499 0.23823 0.24255 0.24550 0.24594 Eigenvalues --- 0.24691 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.26145 0.29234 0.30360 0.30532 0.30783 Eigenvalues --- 0.32117 0.33283 0.33413 0.34517 0.34903 Eigenvalues --- 0.35006 0.35078 0.35137 0.35303 0.35327 Eigenvalues --- 0.35392 0.35425 0.35511 0.35662 0.35737 Eigenvalues --- 0.35904 0.35931 0.36157 0.37041 0.40081 Eigenvalues --- 0.40449 0.41937 0.42552 0.45776 0.46074 Eigenvalues --- 0.46755 0.47926 0.48044 0.48527 0.49028 Eigenvalues --- 0.49653 0.50791 0.51741 0.53254 0.54328 Eigenvalues --- 0.55060 0.56153 0.57735 0.58172 0.61135 Eigenvalues --- 0.63094 0.65328 1.28779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.55139674D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24978 0.12554 -0.04991 -0.32540 Iteration 1 RMS(Cart)= 0.01305354 RMS(Int)= 0.00004147 Iteration 2 RMS(Cart)= 0.00007165 RMS(Int)= 0.00001097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29341 -0.00018 -0.00028 -0.00034 -0.00063 3.29278 R2 3.23880 0.00025 -0.00122 0.00117 -0.00005 3.23875 R3 2.53918 -0.00057 0.00282 -0.00188 0.00094 2.54011 R4 2.54751 0.00077 -0.00246 0.00197 -0.00049 2.54702 R5 1.84509 0.00142 -0.00277 0.00335 0.00058 1.84567 R6 2.60321 -0.00038 -0.00055 -0.00047 -0.00102 2.60219 R7 2.56217 -0.00082 0.00166 -0.00206 -0.00040 2.56177 R8 2.50248 -0.00092 0.00315 -0.00296 0.00019 2.50267 R9 2.55926 0.00006 -0.00056 -0.00026 -0.00082 2.55844 R10 2.49565 0.00035 -0.00049 0.00077 0.00028 2.49593 R11 2.53082 0.00069 -0.00239 0.00218 -0.00020 2.53062 R12 2.74761 -0.00015 0.00138 -0.00104 0.00034 2.74795 R13 2.46085 -0.00044 0.00114 -0.00099 0.00015 2.46100 R14 2.60381 -0.00073 0.00117 -0.00204 -0.00087 2.60294 R15 2.19256 -0.00066 0.00059 -0.00067 -0.00008 2.19249 R16 2.04095 0.00016 -0.00036 0.00039 0.00003 2.04098 R17 2.03957 0.00019 -0.00051 0.00061 0.00009 2.03967 R18 2.86743 0.00021 -0.00042 0.00047 0.00005 2.86748 R19 2.05297 0.00006 -0.00078 0.00073 -0.00005 2.05292 R20 2.06364 0.00054 -0.00147 0.00197 0.00050 2.06414 R21 2.95913 0.00073 0.00420 0.00089 0.00509 2.96421 R22 2.77874 0.00020 -0.00240 0.00109 -0.00133 2.77741 R23 2.80054 -0.00011 -0.00261 0.00083 -0.00179 2.79875 R24 2.77965 0.00023 -0.00321 0.00134 -0.00186 2.77779 R25 2.99021 0.00030 0.00223 0.00032 0.00256 2.99277 R26 2.54280 0.00012 -0.00009 0.00016 0.00005 2.54285 R27 2.04460 0.00010 -0.00031 0.00031 -0.00000 2.04460 R28 2.74390 -0.00058 -0.00189 -0.00047 -0.00236 2.74154 R29 2.54811 0.00014 0.00336 -0.00104 0.00232 2.55043 R30 2.05582 0.00018 -0.00036 0.00057 0.00021 2.05603 R31 2.52270 0.00015 0.00369 -0.00111 0.00259 2.52529 R32 2.79169 -0.00015 0.00014 -0.00041 -0.00027 2.79142 R33 2.04967 0.00028 -0.00082 0.00101 0.00019 2.04987 R34 2.58382 0.00007 0.00004 0.00020 0.00024 2.58406 R35 2.04053 0.00018 -0.00056 0.00060 0.00004 2.04057 R36 2.78933 -0.00005 0.00031 -0.00018 0.00013 2.78947 R37 2.64773 -0.00042 0.00093 -0.00116 -0.00023 2.64750 R38 2.64667 -0.00056 0.00078 -0.00156 -0.00078 2.64589 R39 2.61794 0.00025 -0.00022 0.00069 0.00047 2.61841 R40 2.04797 0.00033 -0.00103 0.00120 0.00017 2.04814 R41 2.64601 -0.00043 0.00076 -0.00127 -0.00051 2.64550 R42 2.04768 0.00021 -0.00073 0.00078 0.00006 2.04774 R43 2.64466 -0.00032 0.00056 -0.00089 -0.00033 2.64433 R44 2.71120 0.00045 -0.00087 0.00139 0.00052 2.71171 R45 2.61883 0.00034 -0.00028 0.00089 0.00061 2.61944 R46 2.04798 0.00017 -0.00068 0.00064 -0.00003 2.04795 R47 2.04661 0.00022 -0.00059 0.00080 0.00022 2.04683 A1 1.55591 -0.00052 0.00171 -0.00264 -0.00093 1.55497 A2 1.86417 0.00034 -0.00071 0.00110 0.00039 1.86456 A3 1.79356 0.00013 0.00054 -0.00204 -0.00151 1.79205 A4 1.79389 -0.00005 0.00102 -0.00163 -0.00061 1.79327 A5 1.91146 -0.00059 0.00148 -0.00159 -0.00010 1.91136 A6 2.09626 0.00059 0.00092 0.00032 0.00123 2.09749 A7 2.27524 -0.00000 -0.00242 0.00130 -0.00112 2.27411 A8 1.94935 0.00014 -0.00062 0.00029 -0.00033 1.94902 A9 2.00006 0.00016 -0.00164 0.00290 0.00125 2.00131 A10 2.15979 -0.00020 0.00156 -0.00243 -0.00087 2.15891 A11 2.12334 0.00004 0.00008 -0.00046 -0.00038 2.12296 A12 1.92578 0.00035 -0.00139 0.00236 0.00097 1.92675 A13 2.21414 -0.00035 0.00190 -0.00282 -0.00094 2.21320 A14 2.14325 0.00001 -0.00050 0.00050 -0.00002 2.14323 A15 1.92617 0.00065 -0.00156 0.00285 0.00129 1.92746 A16 1.88911 -0.00033 0.00089 -0.00187 -0.00099 1.88812 A17 1.90607 -0.00020 0.00163 -0.00173 -0.00010 1.90597 A18 1.96166 -0.00025 0.00099 -0.00183 -0.00083 1.96083 A19 1.87684 -0.00003 -0.00018 0.00092 0.00074 1.87758 A20 1.90341 0.00016 -0.00176 0.00166 -0.00010 1.90331 A21 1.97906 -0.00024 0.00280 -0.00234 0.00042 1.97948 A22 2.00523 0.00026 -0.00399 0.00517 0.00118 2.00642 A23 2.00593 0.00014 0.00143 -0.00216 -0.00073 2.00520 A24 2.11595 0.00008 -0.00178 0.00049 -0.00129 2.11466 A25 2.10646 -0.00003 -0.00029 0.00040 0.00009 2.10655 A26 2.03597 -0.00033 -0.00010 -0.00149 -0.00160 2.03437 A27 2.16797 0.00030 0.00114 0.00069 0.00184 2.16981 A28 1.94259 0.00012 0.00033 0.00143 0.00173 1.94433 A29 2.07343 -0.00010 -0.00135 0.00078 -0.00057 2.07286 A30 2.09447 -0.00001 0.00090 -0.00246 -0.00154 2.09293 A31 2.10078 -0.00030 -0.00032 -0.00083 -0.00118 2.09961 A32 2.07907 0.00028 -0.00045 0.00141 0.00097 2.08004 A33 2.10322 0.00003 0.00078 -0.00060 0.00020 2.10342 A34 2.11038 -0.00006 -0.00102 -0.00039 -0.00140 2.10899 A35 2.07642 -0.00008 -0.00019 -0.00055 -0.00074 2.07568 A36 2.08139 0.00014 0.00162 0.00023 0.00183 2.08322 A37 2.02318 0.00065 0.00270 0.00196 0.00463 2.02781 A38 2.06855 -0.00027 -0.00050 -0.00123 -0.00177 2.06678 A39 2.17539 -0.00037 -0.00050 -0.00190 -0.00246 2.17293 A40 2.14300 -0.00083 -0.00655 -0.00014 -0.00667 2.13632 A41 2.06659 0.00019 -0.00064 -0.00016 -0.00083 2.06576 A42 2.12121 -0.00053 -0.00314 -0.00009 -0.00327 2.11794 A43 2.08868 0.00036 0.00460 0.00022 0.00479 2.09347 A44 2.19211 -0.00027 0.00008 0.00036 0.00046 2.19257 A45 2.02642 0.00027 -0.00213 0.00254 0.00040 2.02682 A46 2.13414 -0.00006 -0.00299 0.00127 -0.00172 2.13243 A47 1.93328 -0.00005 -0.00011 -0.00195 -0.00205 1.93123 A48 1.94480 -0.00001 0.00239 -0.00177 0.00061 1.94541 A49 1.99070 0.00038 -0.00100 0.00200 0.00099 1.99169 A50 2.19604 -0.00000 -0.00035 0.00016 -0.00019 2.19584 A51 2.09633 -0.00038 0.00134 -0.00211 -0.00077 2.09556 A52 1.93058 0.00028 -0.00127 0.00213 0.00085 1.93143 A53 2.10180 -0.00005 -0.00077 -0.00024 -0.00101 2.10079 A54 2.25078 -0.00023 0.00206 -0.00193 0.00013 2.25091 A55 1.99813 -0.00028 0.00118 -0.00168 -0.00050 1.99763 A56 2.07850 -0.00016 0.00081 -0.00094 -0.00013 2.07837 A57 2.20650 0.00043 -0.00199 0.00263 0.00064 2.20714 A58 2.11704 0.00036 -0.00165 0.00219 0.00054 2.11757 A59 2.08851 -0.00015 0.00070 -0.00086 -0.00016 2.08835 A60 2.07764 -0.00022 0.00096 -0.00133 -0.00038 2.07727 A61 2.10713 0.00014 -0.00062 0.00081 0.00019 2.10732 A62 2.10367 -0.00020 0.00130 -0.00150 -0.00020 2.10347 A63 2.07233 0.00006 -0.00066 0.00068 0.00001 2.07235 A64 2.08750 0.00027 -0.00123 0.00148 0.00025 2.08775 A65 2.09794 0.00011 -0.00121 0.00140 0.00019 2.09813 A66 2.09773 -0.00038 0.00244 -0.00288 -0.00044 2.09729 A67 2.09930 -0.00056 0.00265 -0.00317 -0.00053 2.09877 A68 2.09160 0.00027 -0.00097 0.00133 0.00036 2.09196 A69 2.09229 0.00029 -0.00168 0.00184 0.00017 2.09245 A70 2.08662 0.00040 -0.00214 0.00243 0.00029 2.08692 A71 2.09762 -0.00040 0.00267 -0.00300 -0.00033 2.09729 A72 2.09894 0.00001 -0.00054 0.00057 0.00004 2.09898 A73 2.10816 -0.00002 0.00039 -0.00022 0.00017 2.10832 A74 2.08135 -0.00025 0.00191 -0.00221 -0.00029 2.08105 A75 2.09368 0.00027 -0.00230 0.00243 0.00013 2.09381 A76 3.14429 -0.00022 0.00026 -0.00522 -0.00496 3.13932 A77 3.14153 0.00000 0.00001 -0.00001 0.00000 3.14153 D1 0.01120 -0.00018 0.00078 -0.00609 -0.00531 0.00589 D2 3.13613 -0.00011 -0.00070 -0.00254 -0.00323 3.13290 D3 -0.01233 0.00018 -0.00086 0.00631 0.00545 -0.00688 D4 3.12379 0.00003 0.00126 0.00018 0.00144 3.12523 D5 -0.84854 -0.00013 -0.00134 -0.00474 -0.00606 -0.85461 D6 1.68990 0.00003 -0.00631 0.00021 -0.00609 1.68381 D7 2.91226 0.00006 -0.00663 0.00086 -0.00579 2.90647 D8 -0.00745 -0.00003 0.00051 -0.00145 -0.00094 -0.00839 D9 3.13395 0.00002 -0.00002 0.00032 0.00030 3.13425 D10 0.00703 -0.00002 -0.00038 0.00008 -0.00030 0.00673 D11 -3.13973 0.00015 -0.00563 0.00717 0.00152 -3.13820 D12 0.00000 -0.00009 0.00015 -0.00196 -0.00181 -0.00181 D13 3.12084 -0.00006 -0.00061 -0.00090 -0.00152 3.11932 D14 0.00472 0.00007 -0.00041 0.00213 0.00173 0.00645 D15 -3.13668 0.00002 0.00011 0.00041 0.00052 -3.13616 D16 -0.00469 0.00007 0.00017 0.00121 0.00138 -0.00332 D17 -3.14137 -0.00010 0.00517 -0.00552 -0.00036 3.14146 D18 -3.12272 0.00004 0.00097 0.00003 0.00100 -3.12171 D19 0.02379 -0.00013 0.00598 -0.00670 -0.00073 0.02306 D20 -0.82925 -0.00011 0.00993 -0.00351 0.00642 -0.82283 D21 -2.98261 0.00001 0.00910 -0.00182 0.00728 -2.97533 D22 1.23042 0.00011 0.00978 -0.00175 0.00803 1.23844 D23 2.28667 -0.00009 0.00906 -0.00225 0.00681 2.29347 D24 0.13330 0.00003 0.00823 -0.00055 0.00767 0.14097 D25 -1.93686 0.00014 0.00890 -0.00049 0.00841 -1.92844 D26 -0.00671 0.00013 -0.00046 0.00404 0.00358 -0.00313 D27 -3.13268 0.00005 0.00094 0.00068 0.00163 -3.13106 D28 -0.00320 0.00002 -0.00023 0.00102 0.00079 -0.00241 D29 -3.13481 -0.00001 -0.00013 0.00003 -0.00010 -3.13492 D30 1.16078 0.00032 0.00084 0.00716 0.00800 1.16878 D31 -1.33509 0.00008 0.00685 0.00018 0.00703 -1.32807 D32 -2.63944 0.00017 0.00726 0.00013 0.00740 -2.63204 D33 -3.01179 0.00018 0.00156 0.00553 0.00708 -3.00471 D34 0.77552 -0.00005 0.00757 -0.00146 0.00611 0.78163 D35 -0.52882 0.00003 0.00798 -0.00151 0.00648 -0.52235 D36 -0.91675 0.00021 -0.00014 0.00709 0.00694 -0.90981 D37 2.87056 -0.00003 0.00587 0.00010 0.00597 2.87653 D38 1.56622 0.00006 0.00628 0.00005 0.00634 1.57256 D39 -0.02768 0.00001 0.00568 -0.00656 -0.00091 -0.02858 D40 -2.58270 -0.00020 0.00296 -0.00818 -0.00524 -2.58794 D41 2.45928 0.00008 0.00185 -0.00206 -0.00020 2.45908 D42 -0.09575 -0.00013 -0.00087 -0.00368 -0.00453 -0.10028 D43 0.08123 -0.00011 0.00222 -0.00529 -0.00307 0.07816 D44 2.67020 -0.00011 0.00360 -0.00336 0.00025 2.67045 D45 -2.39231 0.00018 -0.00477 0.00189 -0.00287 -2.39519 D46 0.19665 0.00018 -0.00339 0.00383 0.00045 0.19710 D47 -2.92736 -0.00010 0.00018 0.00314 0.00333 -2.92403 D48 0.23039 -0.00007 -0.00064 0.00426 0.00363 0.23401 D49 -0.29932 0.00017 0.00285 0.00447 0.00733 -0.29199 D50 2.85843 0.00020 0.00204 0.00560 0.00763 2.86605 D51 2.24495 0.00017 0.00303 0.00322 0.00626 2.25121 D52 -0.88049 0.00020 0.00221 0.00435 0.00655 -0.87394 D53 0.10322 -0.00004 -0.00513 -0.00329 -0.00842 0.09480 D54 3.12247 -0.00001 0.00136 -0.00359 -0.00221 3.12026 D55 -2.47863 -0.00010 -0.00757 -0.00400 -0.01158 -2.49021 D56 0.54062 -0.00007 -0.00108 -0.00431 -0.00537 0.53524 D57 1.26843 -0.00007 -0.00688 -0.00401 -0.01089 1.25753 D58 -1.99551 -0.00004 -0.00039 -0.00431 -0.00468 -2.00019 D59 -0.20978 -0.00017 -0.00190 -0.00237 -0.00426 -0.21404 D60 -2.55834 -0.00002 -0.00227 0.00155 -0.00072 -2.55906 D61 2.28193 -0.00012 -0.00201 -0.00227 -0.00427 2.27766 D62 -0.06663 0.00003 -0.00237 0.00165 -0.00073 -0.06736 D63 3.13226 0.00009 -0.00231 0.00359 0.00125 3.13351 D64 -0.19641 0.00005 0.00017 -0.00088 -0.00073 -0.19714 D65 -0.02571 0.00007 -0.00150 0.00246 0.00095 -0.02475 D66 2.92880 0.00003 0.00098 -0.00200 -0.00102 2.92778 D67 -2.82448 -0.00006 -0.00120 -0.00700 -0.00822 -2.83270 D68 0.49977 -0.00005 -0.01002 -0.00020 -0.01025 0.48952 D69 0.50053 -0.00002 -0.00354 -0.00264 -0.00621 0.49432 D70 -2.45840 -0.00001 -0.01236 0.00416 -0.00823 -2.46664 D71 -0.26331 0.00010 0.00492 0.00293 0.00782 -0.25549 D72 2.68306 0.00011 0.01439 -0.00422 0.01013 2.69319 D73 2.74702 0.00007 0.00451 0.00045 0.00494 2.75196 D74 -0.26829 -0.00001 -0.00244 0.00077 -0.00166 -0.26995 D75 -0.08437 0.00001 0.00604 0.00182 0.00787 -0.07650 D76 3.03963 0.00009 0.00446 0.00561 0.01008 3.04971 D77 1.24418 0.00010 0.00651 0.00284 0.00935 1.25353 D78 -1.91500 0.00018 0.00493 0.00664 0.01156 -1.90344 D79 -2.69498 -0.00007 0.00589 -0.00116 0.00473 -2.69025 D80 0.42902 0.00001 0.00431 0.00263 0.00694 0.43597 D81 0.01156 -0.00015 0.00081 -0.00557 -0.00476 0.00679 D82 -3.14087 -0.00012 0.00072 -0.00452 -0.00380 3.13852 D83 -3.12396 0.00001 -0.00152 0.00122 -0.00031 -3.12427 D84 0.00680 0.00005 -0.00161 0.00227 0.00065 0.00745 D85 -2.95988 0.00003 0.00009 0.00156 0.00165 -2.95823 D86 0.18203 0.00003 -0.00008 0.00147 0.00139 0.18342 D87 0.19300 -0.00000 0.00018 0.00047 0.00065 0.19365 D88 -2.94828 -0.00001 0.00001 0.00038 0.00039 -2.94789 D89 -3.13317 0.00001 -0.00053 0.00048 -0.00006 -3.13323 D90 0.01959 0.00002 -0.00135 0.00147 0.00012 0.01972 D91 0.00810 0.00001 -0.00036 0.00057 0.00020 0.00831 D92 -3.12231 0.00002 -0.00118 0.00156 0.00038 -3.12193 D93 3.13520 -0.00001 0.00064 -0.00060 0.00005 3.13525 D94 -0.00478 -0.00002 0.00110 -0.00095 0.00015 -0.00463 D95 -0.00608 -0.00001 0.00048 -0.00069 -0.00021 -0.00629 D96 3.13712 -0.00002 0.00093 -0.00104 -0.00010 3.13702 D97 -0.00467 -0.00000 -0.00005 -0.00004 -0.00009 -0.00476 D98 -3.14042 0.00000 -0.00019 0.00026 0.00007 -3.14035 D99 3.12594 -0.00002 0.00077 -0.00104 -0.00027 3.12567 D100 -0.00981 -0.00001 0.00063 -0.00073 -0.00011 -0.00992 D101 -0.00086 -0.00001 0.00036 -0.00038 -0.00002 -0.00088 D102 -3.13938 -0.00000 0.00015 -0.00000 0.00015 -3.13924 D103 3.13489 -0.00001 0.00049 -0.00067 -0.00018 3.13471 D104 -0.00363 -0.00000 0.00028 -0.00029 -0.00001 -0.00364 D105 0.00285 0.00001 -0.00025 0.00026 0.00001 0.00287 D106 -3.14055 0.00001 -0.00036 0.00045 0.00009 -3.14046 D107 3.14137 -0.00000 -0.00004 -0.00012 -0.00015 3.14122 D108 -0.00203 0.00000 -0.00015 0.00007 -0.00008 -0.00211 D109 0.00067 0.00000 -0.00017 0.00028 0.00010 0.00078 D110 3.14064 0.00001 -0.00063 0.00063 -0.00000 3.14064 D111 -3.13911 0.00000 -0.00006 0.00009 0.00003 -3.13908 D112 0.00086 0.00001 -0.00052 0.00044 -0.00008 0.00078 Item Value Threshold Converged? Maximum Force 0.001417 0.000002 NO RMS Force 0.000271 0.000001 NO Maximum Displacement 0.067760 0.000006 NO RMS Displacement 0.013052 0.000004 NO Predicted change in Energy=-4.196103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.688915 5.264108 7.289900 2 9 0 -1.117196 8.018217 3.922840 3 9 0 3.886913 9.704789 3.955814 4 8 0 3.116739 5.637982 4.848824 5 1 0 3.294827 5.416466 3.914409 6 7 0 5.279741 7.444809 0.932596 7 7 0 4.382192 6.037192 2.445779 8 7 0 4.980045 7.080342 3.068168 9 7 0 2.054796 7.516808 8.463757 10 7 0 -0.499161 9.390078 15.392991 11 6 0 4.585309 6.304681 1.168408 12 6 0 5.504646 7.905921 2.153546 13 6 0 4.955062 7.177825 4.518832 14 6 0 3.552623 6.929769 5.042424 15 6 0 2.438352 8.028110 4.930460 16 6 0 1.074677 7.556415 4.596766 17 6 0 0.121434 8.435327 4.236861 18 6 0 0.359947 9.855388 4.413629 19 6 0 1.648092 10.254321 4.358497 20 6 0 2.668048 9.394828 4.440501 21 6 0 3.096383 7.555911 6.291396 22 6 0 2.315386 6.888833 7.353020 23 6 0 1.038591 5.482937 8.860429 24 6 0 1.330716 6.732066 9.333912 25 6 0 0.937920 7.287661 10.643859 26 6 0 0.396056 6.473917 11.647350 27 6 0 0.022352 7.010080 12.869139 28 6 0 0.193511 8.379298 13.105300 29 6 0 0.739716 9.202688 12.114453 30 6 0 1.107380 8.654537 10.895535 31 6 0 -0.189040 8.939506 14.369806 32 1 0 4.219838 5.653444 0.388148 33 1 0 6.032686 8.809862 2.416320 34 1 0 0.851616 6.499657 4.661048 35 1 0 -0.465461 10.481669 4.745632 36 1 0 3.735187 8.332967 6.697325 37 1 0 0.477937 4.691031 9.334323 38 1 0 0.271128 5.409586 11.485250 39 1 0 -0.394839 6.372585 13.639707 40 1 0 0.872577 10.262270 12.299121 41 1 0 1.529958 9.286135 10.123725 42 1 0 5.333569 8.156709 4.799357 43 1 0 5.605830 6.409271 4.941840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.176530 0.000000 3 F 5.972183 5.280788 0.000000 4 O 2.852599 4.944610 4.234330 0.000000 5 H 3.741137 5.122023 4.329202 0.976686 0.000000 6 N 7.620026 7.084572 4.023348 4.824939 4.116463 7 N 5.596152 6.029049 3.997096 2.745062 1.929907 8 N 5.652722 6.227874 2.978351 2.953481 2.514869 9 N 2.566411 5.561733 5.335303 4.210160 5.161945 10 N 9.352614 11.568420 12.253395 11.761480 12.725634 11 C 6.851610 6.560615 4.451756 4.018289 3.161455 12 C 6.922507 6.855056 3.016812 4.255604 3.765810 13 C 4.691359 6.159041 2.800621 2.420628 2.494813 14 C 3.361396 4.923961 2.998868 1.377022 1.904983 15 C 3.710568 3.695581 2.420644 2.485877 2.930288 16 C 3.589558 2.339176 3.596527 2.813172 3.158173 17 C 4.672758 1.344171 3.983636 4.143850 4.391801 18 C 5.578435 2.407908 3.559742 5.057253 5.344789 19 C 5.787660 3.582844 2.340184 4.869079 5.129697 20 C 5.112790 4.060924 1.347824 3.805515 4.061648 21 C 2.868856 4.855722 3.270712 2.399975 3.204164 22 C 1.742464 4.982395 4.684049 2.911665 3.866680 23 C 1.713875 5.954398 7.070518 4.520588 5.436739 24 C 2.541887 6.076690 6.655461 4.950042 5.912660 25 C 3.988458 7.066068 7.698637 6.407116 7.371694 26 C 4.703455 8.021399 9.043469 7.370269 8.325830 27 C 6.078960 9.074755 10.081847 8.705362 9.666223 28 C 6.764577 9.282559 9.955462 9.177661 10.142435 29 C 6.299975 8.482548 8.759014 8.434852 9.386414 30 C 4.983352 7.346572 7.549077 7.049812 8.000384 31 C 8.195141 10.528502 11.209384 10.605534 11.569981 32 H 7.361477 6.824231 5.408556 4.595073 3.653262 33 H 7.429165 7.349634 2.788419 4.947791 4.610344 34 H 3.022998 2.593684 4.470264 2.430746 2.774896 35 H 6.191734 2.677749 4.491160 6.025289 6.362937 36 H 3.735809 5.598433 3.069331 3.326015 4.055183 37 H 2.444290 6.549715 8.104767 5.289584 6.151146 38 H 4.430829 8.119264 9.392288 7.224391 8.152327 39 H 6.774275 9.881671 11.100215 9.494759 10.445536 40 H 7.123224 8.897025 8.888632 9.051366 9.982610 41 H 4.922655 6.860468 6.616165 6.606927 7.526268 42 H 5.277637 6.511515 2.280555 3.355707 3.528248 43 H 4.708186 6.987571 3.845434 2.607511 2.716986 6 7 8 9 10 6 N 0.000000 7 N 2.253153 0.000000 8 N 2.187080 1.353868 0.000000 9 N 8.192914 6.619826 6.153045 0.000000 10 N 15.693400 14.237267 13.684219 7.618801 0.000000 11 C 1.355630 1.320789 2.089630 7.816321 15.417856 12 C 1.324358 2.199420 1.339148 7.202196 14.612711 13 C 3.610787 2.434497 1.454151 4.908043 12.364867 14 C 4.487637 2.868352 2.440880 3.780690 11.384389 15 C 4.939296 3.730403 3.290380 3.590644 10.952100 16 C 5.578634 4.227817 4.220800 3.989464 11.063352 17 C 6.205435 5.207023 5.177637 4.737954 11.214095 18 C 6.490983 5.884684 5.554858 4.974435 11.022748 19 C 5.728790 5.377543 4.779226 4.951014 11.274647 20 C 4.788414 4.265081 3.547600 4.482145 11.401240 21 C 5.787585 4.329964 3.763449 2.409477 9.956462 22 C 7.093543 5.392402 5.049460 1.302304 8.878008 23 C 9.202545 7.254971 7.185893 2.307955 7.765617 24 C 9.310473 7.565761 7.259370 1.377419 6.864832 25 C 10.638832 8.979711 8.589113 2.460237 5.388841 26 C 11.815200 10.037376 9.745926 3.738222 4.830656 27 C 13.050294 11.340245 10.983747 4.878011 3.508019 28 C 13.225646 11.689991 11.195633 5.074661 2.595189 29 C 12.195732 10.806074 10.213717 4.230745 3.509807 30 C 10.868864 9.432565 8.873742 2.847028 4.832091 31 C 14.584248 13.095878 12.565945 6.476132 1.160214 32 H 2.151466 2.099396 3.129929 8.565920 16.167149 33 H 2.152146 3.226871 2.127016 7.353032 14.539452 34 H 5.865403 4.193597 4.463002 4.116168 11.196149 35 H 7.534528 6.967240 6.635996 5.382058 10.703222 36 H 6.033785 4.874920 4.036028 2.571014 9.729430 37 H 10.061294 8.031650 8.077283 3.351028 7.729374 38 H 11.856932 9.950215 9.788391 4.092833 5.630995 39 H 13.957836 12.175243 11.880562 5.839557 3.491440 40 H 12.512357 11.280826 10.592755 4.862635 3.494913 41 H 10.095950 8.811455 8.157789 2.482231 5.647414 42 H 3.932116 3.307083 2.068951 4.958594 12.155946 43 H 4.153638 2.804649 2.086287 5.122537 12.465259 11 12 13 14 15 11 C 0.000000 12 C 2.092760 0.000000 13 C 3.482017 2.535102 0.000000 14 C 4.057731 3.620619 1.517404 0.000000 15 C 4.661831 4.138640 2.688168 1.568594 0.000000 16 C 5.064091 5.071104 3.899588 2.594516 1.481033 17 C 5.820760 5.796502 5.002477 3.832583 2.452553 18 C 6.402552 5.947800 5.319351 4.375821 2.815285 19 C 5.865456 5.024918 4.519578 3.891997 2.430570 20 C 4.891982 3.936152 3.186168 2.687248 1.469945 21 C 5.479735 4.800421 2.596078 1.469742 1.583705 22 C 6.613866 6.183880 3.883816 2.621314 2.679901 23 C 8.510092 8.414201 6.087763 4.794877 4.886910 24 C 8.800597 8.387924 6.043143 4.836613 4.721967 25 C 10.200681 9.660365 7.325671 6.191998 5.953359 26 C 11.286572 10.875690 8.490924 7.334627 7.190486 27 C 12.578763 12.069880 9.699865 8.586427 8.360386 28 C 12.887254 12.180851 9.891578 8.854080 8.484730 29 C 11.958383 11.117815 8.919790 7.943059 7.474941 30 C 10.594094 9.814211 7.592607 6.573656 6.143779 31 C 14.283335 13.517521 11.251977 10.248861 9.840482 32 H 1.080039 3.137039 4.463949 4.872009 5.426355 33 H 3.150891 1.079345 2.871476 4.072086 4.455477 34 H 5.116348 5.469536 4.161539 2.761500 2.219568 35 H 7.466863 6.999683 6.352078 5.371134 3.806080 36 H 5.950259 4.894821 2.751050 2.177382 2.212810 37 H 9.282056 9.336320 7.029776 5.734635 5.862878 38 H 11.218315 10.986450 8.578863 7.388449 7.383685 39 H 13.429066 13.003343 10.604726 9.476613 9.306918 40 H 12.383040 11.399172 9.312002 8.423055 7.857498 41 H 9.920784 9.012596 6.898633 5.955104 5.420130 42 H 4.144115 2.663170 1.086358 2.176289 2.901036 43 H 3.910396 3.166193 1.092296 2.120541 3.557202 16 17 18 19 20 16 C 0.000000 17 C 1.345619 0.000000 18 C 2.414468 1.450761 0.000000 19 C 2.768443 2.377860 1.349631 0.000000 20 C 2.437830 2.728984 2.353756 1.336325 0.000000 21 C 2.638004 3.720861 4.037535 3.621473 2.644031 22 C 3.095474 4.112848 4.611313 4.554005 3.858387 23 C 4.741249 5.561939 6.273191 6.588247 6.123218 24 C 4.815149 5.508483 5.908191 6.104241 5.729244 25 C 6.054607 6.559986 6.763361 6.986501 6.776072 26 C 7.165407 7.670586 7.985134 8.305806 8.101379 27 C 8.356915 8.749706 8.927788 9.251981 9.150337 28 C 8.593529 8.868908 8.817691 9.063005 9.068262 29 C 7.703118 7.938990 7.737760 7.879462 7.914854 30 C 6.393859 6.734841 6.634441 6.751633 6.682154 31 C 9.950992 10.150230 10.013276 10.263045 10.342214 32 H 5.588005 6.272829 6.982807 6.598911 5.729535 33 H 5.559436 6.196575 6.104288 5.008311 3.969922 34 H 1.081955 2.111853 3.400572 3.850119 3.424921 35 H 3.309275 2.188791 1.088004 2.160709 3.330647 36 H 3.477599 4.373050 4.350319 3.676640 2.712856 37 H 5.568750 6.334901 7.134265 7.555019 7.132447 38 H 7.259875 7.855995 8.353495 8.726861 8.441320 39 H 9.237734 9.640278 9.890406 10.265588 10.155818 40 H 8.166319 8.300721 7.912605 7.978408 8.107656 41 H 5.809173 6.112527 5.856464 5.847153 5.797078 42 H 4.305759 5.249798 5.269840 4.263459 2.960865 43 H 4.686829 5.889015 6.298731 5.548729 4.218466 21 22 23 24 25 21 C 0.000000 22 C 1.477157 0.000000 23 C 3.889943 2.424672 0.000000 24 C 3.612921 2.217675 1.367424 0.000000 25 C 4.865681 3.589721 2.539249 1.476122 0.000000 26 C 6.094974 4.721996 3.026850 2.508431 1.400995 27 C 7.281091 5.974970 4.408476 3.779806 2.422227 28 C 7.452108 6.309719 5.207878 4.269657 2.793654 29 C 6.494131 5.523395 4.951216 3.766252 2.422655 30 C 5.134317 4.138406 3.769010 2.486854 1.400146 31 C 8.830008 7.727399 6.618775 5.704619 4.228630 32 H 6.303164 7.325474 9.051462 9.462407 10.891339 33 H 5.021004 6.471451 8.805450 8.618517 9.796231 34 H 2.968617 3.088818 4.324753 4.703107 6.035100 35 H 4.861705 5.238325 6.646883 6.191776 6.852755 36 H 1.084742 2.128684 4.480327 3.911005 4.948990 37 H 4.931856 3.483119 1.079826 2.212026 2.944309 38 H 6.290063 4.841744 2.735702 2.738601 2.163265 39 H 8.221105 6.865440 5.068303 4.652595 3.404220 40 H 6.954311 6.158383 5.890178 4.633001 3.404771 41 H 4.487105 3.747100 4.037534 2.680815 2.148243 42 H 2.755385 4.151884 6.487543 6.214068 7.364455 43 H 3.071386 4.107407 6.088769 6.137679 7.421185 26 27 28 29 30 26 C 0.000000 27 C 1.385602 0.000000 28 C 2.407720 1.399937 0.000000 29 C 2.789709 2.427281 1.399317 0.000000 30 C 2.413776 2.788662 2.407067 1.386148 0.000000 31 C 3.719306 2.453441 1.434976 2.453258 3.719203 32 H 11.919065 13.237616 13.614975 12.736349 11.362180 33 H 11.065267 12.191175 12.187519 11.055479 9.807133 34 H 7.001187 8.265650 8.675917 7.929196 6.601345 35 H 8.027328 8.847669 8.645129 7.575471 6.605569 36 H 6.253688 7.323009 7.321732 6.250963 4.963240 37 H 2.921554 4.252113 5.282469 5.305912 4.306155 38 H 1.083829 2.130404 3.383752 3.873383 3.402469 39 H 2.145990 1.083616 2.158389 3.409267 3.872267 40 H 3.873435 3.409478 2.157925 1.083729 2.147089 41 H 3.393484 3.871769 3.390904 2.143464 1.083133 42 H 8.608475 9.728575 9.770283 8.701045 7.434507 43 H 8.491748 9.714848 9.990810 9.106515 7.792545 31 32 33 34 35 31 C 0.000000 32 H 15.024087 0.000000 33 H 13.476368 4.166878 0.000000 34 H 10.064583 5.506239 6.100765 0.000000 35 H 9.750867 8.015700 7.102573 4.195029 0.000000 36 H 8.639122 6.871713 4.881898 3.977742 5.106023 37 H 6.621970 9.744851 9.781553 5.024965 7.448327 38 H 4.581786 11.781233 11.269557 6.935053 8.467056 39 H 2.676655 14.050489 13.161224 9.065656 9.797660 40 H 2.676653 13.202905 11.243041 8.514568 7.674222 41 H 4.593943 10.733749 8.938987 6.169721 5.859598 42 H 11.077251 5.192831 2.567924 4.780466 6.247966 43 H 11.352055 4.819581 3.510454 4.763357 7.313241 36 37 38 39 40 36 H 0.000000 37 H 5.552220 0.000000 38 H 6.593186 2.277186 0.000000 39 H 8.312454 4.703796 2.452053 0.000000 40 H 6.580036 6.323328 4.957083 4.305016 0.000000 41 H 4.184709 4.779633 4.297213 4.955375 2.473325 42 H 2.487604 7.493598 8.824748 10.684080 8.976653 43 H 3.206499 6.967177 8.501449 10.567037 9.559230 41 42 43 41 H 0.000000 42 H 6.640178 0.000000 43 H 7.193123 1.774251 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250244 0.0642455 0.0618965 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8945539512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8604260110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.009770 -0.002942 0.002373 Rot= 1.000000 0.000039 0.000088 -0.000235 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1811 1317. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1959 1837. Error on total polarization charges = 0.00982 SCF Done: E(RwB97XD) = -1754.31445121 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000290904 -0.000031114 -0.000155554 2 9 0.000725728 0.000311304 0.000195368 3 9 0.000963399 0.000267480 -0.000262270 4 8 0.000301878 0.000529754 0.000632634 5 1 0.000091712 -0.000260412 -0.000948034 6 7 -0.000261908 -0.000255569 0.001408145 7 7 -0.000265589 -0.000108059 -0.000122748 8 7 -0.000156004 0.000149520 0.001437370 9 7 -0.000065361 -0.000476557 -0.000352553 10 7 0.000186900 -0.000144473 -0.000553336 11 6 0.000233826 0.000214972 -0.000509369 12 6 0.000343929 -0.000065940 -0.001376711 13 6 0.000057783 -0.000221820 -0.000428110 14 6 -0.000420655 -0.000226079 -0.000005748 15 6 -0.000534771 0.000531687 -0.000345518 16 6 0.000524950 -0.000496763 0.000126938 17 6 -0.001079767 0.000300080 -0.000269995 18 6 0.000531471 -0.001022696 -0.000017929 19 6 0.000167474 0.000552323 -0.000168466 20 6 -0.001217096 -0.000225114 0.000457335 21 6 0.000261145 -0.000181539 0.000138836 22 6 -0.000218297 0.000176997 0.000415241 23 6 0.000082643 0.000208060 -0.000189588 24 6 -0.000010548 0.000183588 0.000149641 25 6 0.000043932 -0.000189903 0.000050774 26 6 0.000047775 0.000585580 0.000054140 27 6 0.000266713 0.000207631 -0.000582397 28 6 -0.000016549 0.000318476 0.000230715 29 6 -0.000072382 -0.000873742 -0.000259237 30 6 -0.000062854 0.000084481 0.000085666 31 6 -0.000311136 0.000103071 0.000816204 32 1 -0.000021551 -0.000061784 -0.000171963 33 1 -0.000073706 0.000293152 -0.000066790 34 1 -0.000161148 -0.000062085 0.000121707 35 1 -0.000157201 0.000125367 0.000003226 36 1 0.000026463 0.000178227 0.000170436 37 1 -0.000166398 -0.000024077 0.000191243 38 1 0.000037257 -0.000274710 -0.000129210 39 1 -0.000085629 0.000025884 0.000246839 40 1 -0.000037069 0.000161834 0.000170659 41 1 0.000101144 -0.000077840 -0.000201761 42 1 -0.000061874 0.000141139 -0.000007111 43 1 0.000170466 -0.000370330 0.000021284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437370 RMS 0.000407366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027693 RMS 0.000212103 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= -3.97D-05 DEPred=-4.20D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 5.0454D-01 1.6133D-01 Trust test= 9.47D-01 RLast= 5.38D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00404 0.00954 0.01070 0.01089 0.01137 Eigenvalues --- 0.01442 0.01563 0.01599 0.01612 0.01650 Eigenvalues --- 0.01760 0.01787 0.01840 0.01849 0.01999 Eigenvalues --- 0.02075 0.02099 0.02105 0.02135 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02213 0.02215 Eigenvalues --- 0.02217 0.02252 0.02377 0.02386 0.02462 Eigenvalues --- 0.02493 0.02536 0.02568 0.02608 0.02697 Eigenvalues --- 0.02847 0.03564 0.04590 0.05094 0.05623 Eigenvalues --- 0.06541 0.09170 0.09234 0.10761 0.12395 Eigenvalues --- 0.12870 0.15791 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16033 0.16113 Eigenvalues --- 0.16236 0.17468 0.17926 0.20357 0.20875 Eigenvalues --- 0.22014 0.22658 0.23025 0.23144 0.23427 Eigenvalues --- 0.23735 0.24141 0.24409 0.24515 0.24578 Eigenvalues --- 0.24914 0.24997 0.24999 0.25000 0.25190 Eigenvalues --- 0.28698 0.29823 0.30468 0.30505 0.31082 Eigenvalues --- 0.32455 0.33369 0.33403 0.34435 0.34947 Eigenvalues --- 0.35000 0.35118 0.35125 0.35305 0.35380 Eigenvalues --- 0.35400 0.35426 0.35504 0.35556 0.35703 Eigenvalues --- 0.35912 0.35927 0.36104 0.37683 0.40187 Eigenvalues --- 0.40880 0.41931 0.42561 0.45789 0.46021 Eigenvalues --- 0.46767 0.47930 0.48248 0.48517 0.49013 Eigenvalues --- 0.49732 0.51128 0.52062 0.52955 0.54304 Eigenvalues --- 0.55206 0.56429 0.57859 0.59578 0.60920 Eigenvalues --- 0.61978 0.65544 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.62094991D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64411 -0.20704 -0.05079 -0.40349 0.01721 Iteration 1 RMS(Cart)= 0.01583238 RMS(Int)= 0.00004803 Iteration 2 RMS(Cart)= 0.00009662 RMS(Int)= 0.00001154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29278 -0.00008 -0.00067 -0.00007 -0.00075 3.29203 R2 3.23875 0.00023 -0.00058 0.00084 0.00026 3.23901 R3 2.54011 -0.00081 0.00216 -0.00184 0.00032 2.54043 R4 2.54702 0.00103 -0.00166 0.00211 0.00045 2.54747 R5 1.84567 0.00098 -0.00059 0.00182 0.00123 1.84690 R6 2.60219 -0.00033 -0.00126 -0.00021 -0.00147 2.60073 R7 2.56177 -0.00047 0.00023 -0.00091 -0.00067 2.56110 R8 2.50267 -0.00088 0.00111 -0.00149 -0.00038 2.50230 R9 2.55844 0.00049 -0.00175 0.00161 -0.00015 2.55829 R10 2.49593 0.00016 0.00017 0.00016 0.00033 2.49626 R11 2.53062 0.00062 -0.00103 0.00124 0.00021 2.53084 R12 2.74795 -0.00061 0.00098 -0.00171 -0.00073 2.74722 R13 2.46100 -0.00051 0.00068 -0.00091 -0.00023 2.46077 R14 2.60294 -0.00029 -0.00064 -0.00030 -0.00094 2.60200 R15 2.19249 -0.00059 0.00018 -0.00046 -0.00028 2.19221 R16 2.04098 0.00017 -0.00027 0.00054 0.00026 2.04124 R17 2.03967 0.00019 -0.00016 0.00051 0.00035 2.04002 R18 2.86748 -0.00015 -0.00039 -0.00019 -0.00059 2.86689 R19 2.05292 0.00010 -0.00006 0.00016 0.00010 2.05302 R20 2.06414 0.00037 -0.00009 0.00097 0.00088 2.06502 R21 2.96421 0.00010 0.00578 -0.00093 0.00486 2.96907 R22 2.77741 0.00025 -0.00206 0.00073 -0.00135 2.77606 R23 2.79875 -0.00013 -0.00282 0.00056 -0.00228 2.79647 R24 2.77779 0.00009 -0.00397 0.00178 -0.00218 2.77562 R25 2.99277 0.00018 0.00353 0.00022 0.00377 2.99654 R26 2.54285 0.00025 -0.00004 0.00042 0.00036 2.54321 R27 2.04460 0.00010 -0.00021 0.00033 0.00012 2.04472 R28 2.74154 -0.00038 -0.00283 -0.00024 -0.00307 2.73847 R29 2.55043 0.00001 0.00380 -0.00117 0.00263 2.55307 R30 2.05603 0.00019 0.00002 0.00048 0.00050 2.05653 R31 2.52529 -0.00018 0.00420 -0.00151 0.00271 2.52800 R32 2.79142 -0.00001 -0.00017 -0.00000 -0.00017 2.79126 R33 2.04987 0.00021 -0.00015 0.00056 0.00041 2.05027 R34 2.58406 -0.00007 0.00034 -0.00020 0.00014 2.58419 R35 2.04057 0.00019 -0.00025 0.00054 0.00029 2.04087 R36 2.78947 -0.00011 0.00034 -0.00039 -0.00005 2.78941 R37 2.64750 -0.00031 0.00016 -0.00064 -0.00048 2.64702 R38 2.64589 -0.00021 -0.00062 -0.00019 -0.00081 2.64508 R39 2.61841 -0.00002 0.00052 -0.00022 0.00030 2.61871 R40 2.04814 0.00028 -0.00029 0.00079 0.00050 2.04864 R41 2.64550 -0.00018 -0.00033 -0.00023 -0.00056 2.64494 R42 2.04774 0.00019 -0.00026 0.00055 0.00029 2.04803 R43 2.64433 -0.00017 -0.00015 -0.00027 -0.00042 2.64390 R44 2.71171 0.00025 0.00022 0.00047 0.00069 2.71240 R45 2.61944 0.00002 0.00065 -0.00016 0.00049 2.61993 R46 2.04795 0.00018 -0.00035 0.00056 0.00021 2.04816 R47 2.04683 0.00014 0.00001 0.00033 0.00034 2.04716 A1 1.55497 -0.00017 -0.00066 -0.00014 -0.00080 1.55417 A2 1.86456 0.00013 -0.00086 0.00123 0.00037 1.86493 A3 1.79205 0.00070 -0.00303 0.00322 0.00020 1.79225 A4 1.79327 0.00003 -0.00164 0.00151 -0.00013 1.79314 A5 1.91136 -0.00031 0.00096 -0.00104 -0.00008 1.91128 A6 2.09749 -0.00005 0.00116 -0.00072 0.00044 2.09792 A7 2.27411 0.00036 -0.00215 0.00177 -0.00038 2.27374 A8 1.94902 0.00024 -0.00074 0.00083 0.00009 1.94911 A9 2.00131 -0.00026 0.00253 -0.00248 0.00005 2.00136 A10 2.15891 0.00006 -0.00124 0.00084 -0.00040 2.15851 A11 2.12296 0.00021 -0.00129 0.00164 0.00035 2.12331 A12 1.92675 -0.00016 0.00117 -0.00120 -0.00003 1.92672 A13 2.21320 -0.00003 -0.00070 0.00005 -0.00066 2.21254 A14 2.14323 0.00019 -0.00047 0.00117 0.00069 2.14392 A15 1.92746 -0.00043 0.00118 -0.00263 -0.00145 1.92601 A16 1.88812 0.00014 -0.00105 0.00100 -0.00006 1.88806 A17 1.90597 0.00007 0.00088 -0.00090 -0.00002 1.90595 A18 1.96083 0.00006 -0.00114 0.00079 -0.00036 1.96047 A19 1.87758 0.00014 0.00091 0.00012 0.00102 1.87860 A20 1.90331 0.00002 -0.00072 0.00161 0.00089 1.90421 A21 1.97948 -0.00033 0.00226 -0.00298 -0.00074 1.97873 A22 2.00642 0.00015 0.00074 -0.00083 -0.00010 2.00631 A23 2.00520 0.00028 -0.00028 0.00214 0.00185 2.00705 A24 2.11466 0.00009 -0.00512 0.00324 -0.00187 2.11279 A25 2.10655 0.00001 0.00083 0.00013 0.00096 2.10751 A26 2.03437 -0.00018 -0.00056 -0.00177 -0.00233 2.03204 A27 2.16981 -0.00002 -0.00032 0.00086 0.00054 2.17035 A28 1.94433 0.00022 0.00211 0.00070 0.00279 1.94711 A29 2.07286 -0.00005 -0.00031 -0.00031 -0.00062 2.07224 A30 2.09293 -0.00014 -0.00089 -0.00016 -0.00104 2.09188 A31 2.09961 -0.00029 -0.00174 -0.00010 -0.00189 2.09771 A32 2.08004 0.00025 0.00108 0.00054 0.00165 2.08169 A33 2.10342 0.00004 0.00066 -0.00046 0.00023 2.10365 A34 2.10899 0.00011 -0.00208 0.00096 -0.00109 2.10790 A35 2.07568 -0.00004 -0.00072 -0.00014 -0.00084 2.07484 A36 2.08322 -0.00006 0.00267 -0.00096 0.00167 2.08489 A37 2.02781 0.00052 0.00573 0.00054 0.00626 2.03407 A38 2.06678 -0.00025 -0.00207 -0.00032 -0.00238 2.06440 A39 2.17293 -0.00025 -0.00282 -0.00014 -0.00298 2.16995 A40 2.13632 -0.00049 -0.00962 0.00118 -0.00845 2.12787 A41 2.06576 -0.00008 -0.00257 0.00098 -0.00161 2.06415 A42 2.11794 -0.00007 -0.00332 -0.00002 -0.00335 2.11459 A43 2.09347 0.00016 0.00670 -0.00101 0.00565 2.09912 A44 2.19257 -0.00002 0.00066 0.00019 0.00085 2.19342 A45 2.02682 0.00014 -0.00041 0.00126 0.00086 2.02767 A46 2.13243 0.00003 -0.00202 0.00018 -0.00184 2.13059 A47 1.93123 0.00004 -0.00275 0.00045 -0.00231 1.92892 A48 1.94541 -0.00011 0.00146 -0.00112 0.00032 1.94573 A49 1.99169 0.00007 0.00091 -0.00021 0.00070 1.99239 A50 2.19584 0.00015 -0.00038 0.00067 0.00029 2.19613 A51 2.09556 -0.00021 -0.00054 -0.00045 -0.00099 2.09457 A52 1.93143 0.00001 0.00069 -0.00007 0.00062 1.93205 A53 2.10079 0.00016 -0.00166 0.00135 -0.00032 2.10048 A54 2.25091 -0.00017 0.00098 -0.00128 -0.00030 2.25061 A55 1.99763 -0.00014 -0.00020 -0.00042 -0.00062 1.99702 A56 2.07837 -0.00008 0.00007 -0.00024 -0.00017 2.07820 A57 2.20714 0.00022 0.00012 0.00066 0.00078 2.20792 A58 2.11757 0.00019 0.00011 0.00058 0.00069 2.11826 A59 2.08835 -0.00009 0.00001 -0.00028 -0.00027 2.08807 A60 2.07727 -0.00009 -0.00012 -0.00029 -0.00041 2.07685 A61 2.10732 0.00008 0.00001 0.00025 0.00026 2.10757 A62 2.10347 -0.00015 0.00032 -0.00082 -0.00050 2.10297 A63 2.07235 0.00007 -0.00033 0.00056 0.00024 2.07258 A64 2.08775 0.00019 -0.00022 0.00073 0.00052 2.08827 A65 2.09813 0.00009 -0.00025 0.00071 0.00046 2.09859 A66 2.09729 -0.00028 0.00047 -0.00145 -0.00098 2.09631 A67 2.09877 -0.00040 0.00046 -0.00156 -0.00110 2.09767 A68 2.09196 0.00010 -0.00002 0.00038 0.00036 2.09232 A69 2.09245 0.00030 -0.00044 0.00118 0.00074 2.09319 A70 2.08692 0.00032 -0.00053 0.00136 0.00083 2.08774 A71 2.09729 -0.00031 0.00069 -0.00163 -0.00094 2.09635 A72 2.09898 -0.00000 -0.00016 0.00027 0.00011 2.09909 A73 2.10832 -0.00009 0.00040 -0.00049 -0.00009 2.10823 A74 2.08105 -0.00015 0.00037 -0.00096 -0.00059 2.08046 A75 2.09381 0.00024 -0.00077 0.00145 0.00068 2.09449 A76 3.13932 0.00021 -0.00249 0.01164 0.00915 3.14847 A77 3.14153 0.00000 0.00005 0.00000 0.00006 3.14159 D1 0.00589 0.00007 0.00043 0.00054 0.00097 0.00686 D2 3.13290 0.00006 -0.00077 0.00131 0.00054 3.13343 D3 -0.00688 -0.00008 -0.00009 -0.00092 -0.00101 -0.00789 D4 3.12523 -0.00004 -0.00029 -0.00084 -0.00113 3.12409 D5 -0.85461 -0.00002 -0.00618 0.00056 -0.00562 -0.86022 D6 1.68381 -0.00012 -0.01114 0.00092 -0.01023 1.67358 D7 2.90647 0.00002 -0.01041 0.00154 -0.00888 2.89759 D8 -0.00839 0.00005 -0.00034 0.00164 0.00130 -0.00709 D9 3.13425 -0.00000 -0.00062 0.00053 -0.00009 3.13415 D10 0.00673 -0.00002 0.00100 -0.00138 -0.00038 0.00635 D11 -3.13820 0.00011 -0.00105 0.00396 0.00290 -3.13530 D12 -0.00181 0.00005 0.00105 0.00025 0.00130 -0.00052 D13 3.11932 0.00004 -0.00022 0.00051 0.00028 3.11960 D14 0.00645 -0.00007 -0.00042 -0.00121 -0.00163 0.00482 D15 -3.13616 -0.00002 -0.00015 -0.00012 -0.00027 -3.13643 D16 -0.00332 -0.00002 -0.00135 0.00076 -0.00059 -0.00390 D17 3.14146 -0.00014 0.00060 -0.00431 -0.00371 3.13775 D18 -3.12171 -0.00000 0.00004 0.00051 0.00055 -3.12117 D19 0.02306 -0.00012 0.00199 -0.00457 -0.00258 0.02049 D20 -0.82283 -0.00002 0.00895 -0.00189 0.00706 -0.81577 D21 -2.97533 0.00008 0.01032 -0.00185 0.00847 -2.96686 D22 1.23844 -0.00007 0.01128 -0.00385 0.00744 1.24588 D23 2.29347 -0.00004 0.00743 -0.00161 0.00582 2.29929 D24 0.14097 0.00006 0.00879 -0.00157 0.00722 0.14820 D25 -1.92844 -0.00009 0.00976 -0.00357 0.00619 -1.92225 D26 -0.00313 -0.00005 -0.00064 -0.00001 -0.00065 -0.00378 D27 -3.13106 -0.00003 0.00049 -0.00074 -0.00025 -3.13131 D28 -0.00241 -0.00002 0.00057 -0.00074 -0.00016 -0.00257 D29 -3.13492 -0.00000 0.00144 -0.00085 0.00059 -3.13433 D30 1.16878 -0.00003 0.00262 0.00054 0.00316 1.17193 D31 -1.32807 0.00007 0.00546 0.00192 0.00737 -1.32070 D32 -2.63204 0.00002 0.00672 0.00019 0.00692 -2.62512 D33 -3.00471 -0.00011 0.00133 0.00050 0.00183 -3.00288 D34 0.78163 -0.00001 0.00417 0.00188 0.00604 0.78767 D35 -0.52235 -0.00006 0.00543 0.00015 0.00559 -0.51676 D36 -0.90981 0.00005 0.00034 0.00305 0.00339 -0.90642 D37 2.87653 0.00015 0.00319 0.00443 0.00760 2.88414 D38 1.57256 0.00010 0.00444 0.00270 0.00716 1.57971 D39 -0.02858 0.00022 0.00036 0.00218 0.00252 -0.02607 D40 -2.58794 0.00012 -0.00273 0.00244 -0.00028 -2.58823 D41 2.45908 -0.00005 -0.00207 0.00009 -0.00199 2.45709 D42 -0.10028 -0.00014 -0.00516 0.00035 -0.00479 -0.10507 D43 0.07816 -0.00004 -0.00283 0.00164 -0.00119 0.07697 D44 2.67045 -0.00003 0.00122 0.00204 0.00326 2.67371 D45 -2.39519 0.00012 -0.00790 0.00380 -0.00410 -2.39928 D46 0.19710 0.00014 -0.00385 0.00420 0.00036 0.19746 D47 -2.92403 0.00006 0.00499 0.00204 0.00704 -2.91699 D48 0.23401 0.00009 0.00458 0.00333 0.00790 0.24191 D49 -0.29199 0.00008 0.00703 0.00198 0.00901 -0.28297 D50 2.86605 0.00011 0.00661 0.00327 0.00987 2.87592 D51 2.25121 0.00009 0.00814 0.00230 0.01045 2.26166 D52 -0.87394 0.00012 0.00773 0.00359 0.01131 -0.86263 D53 0.09480 -0.00007 -0.00967 -0.00312 -0.01279 0.08201 D54 3.12026 -0.00005 -0.00258 -0.00358 -0.00615 3.11411 D55 -2.49021 -0.00005 -0.01189 -0.00214 -0.01404 -2.50425 D56 0.53524 -0.00002 -0.00481 -0.00261 -0.00740 0.52784 D57 1.25753 -0.00009 -0.01327 -0.00241 -0.01568 1.24186 D58 -2.00019 -0.00007 -0.00618 -0.00288 -0.00904 -2.00923 D59 -0.21404 -0.00014 -0.00374 -0.00186 -0.00558 -0.21961 D60 -2.55906 -0.00005 -0.00035 -0.00078 -0.00114 -2.56019 D61 2.27766 -0.00001 -0.00147 -0.00122 -0.00269 2.27497 D62 -0.06736 0.00008 0.00192 -0.00015 0.00175 -0.06561 D63 3.13351 0.00004 0.00137 -0.00074 0.00059 3.13410 D64 -0.19714 0.00005 0.00052 -0.00161 -0.00111 -0.19826 D65 -0.02475 0.00002 0.00179 -0.00204 -0.00026 -0.02502 D66 2.92778 0.00002 0.00095 -0.00291 -0.00197 2.92581 D67 -2.83270 0.00006 -0.00896 0.00101 -0.00799 -2.84069 D68 0.48952 -0.00003 -0.01337 0.00053 -0.01287 0.47665 D69 0.49432 0.00004 -0.00798 0.00174 -0.00629 0.48804 D70 -2.46664 -0.00005 -0.01238 0.00125 -0.01117 -2.47780 D71 -0.25549 -0.00003 0.00963 -0.00229 0.00731 -0.24818 D72 2.69319 0.00007 0.01451 -0.00178 0.01267 2.70586 D73 2.75196 0.00007 0.00463 0.00240 0.00703 2.75900 D74 -0.26995 0.00005 -0.00275 0.00281 0.00006 -0.26989 D75 -0.07650 0.00010 0.01243 0.00042 0.01286 -0.06364 D76 3.04971 0.00008 0.01117 0.00124 0.01242 3.06213 D77 1.25353 0.00005 0.01410 -0.00013 0.01397 1.26750 D78 -1.90344 0.00003 0.01284 0.00069 0.01353 -1.88991 D79 -2.69025 0.00002 0.00903 -0.00058 0.00844 -2.68180 D80 0.43597 -0.00000 0.00777 0.00024 0.00800 0.44396 D81 0.00679 0.00007 -0.00024 0.00113 0.00089 0.00768 D82 3.13852 0.00006 -0.00118 0.00126 0.00007 3.13859 D83 -3.12427 0.00003 0.00000 0.00103 0.00103 -3.12324 D84 0.00745 0.00002 -0.00094 0.00115 0.00021 0.00766 D85 -2.95823 -0.00001 0.00075 0.00002 0.00077 -2.95746 D86 0.18342 0.00000 0.00035 0.00060 0.00095 0.18437 D87 0.19365 0.00001 0.00173 -0.00011 0.00162 0.19527 D88 -2.94789 0.00002 0.00134 0.00047 0.00180 -2.94609 D89 -3.13323 0.00001 -0.00035 0.00071 0.00037 -3.13287 D90 0.01972 0.00002 -0.00045 0.00116 0.00071 0.02042 D91 0.00831 0.00000 0.00005 0.00014 0.00019 0.00849 D92 -3.12193 0.00001 -0.00006 0.00059 0.00053 -3.12140 D93 3.13525 -0.00002 0.00031 -0.00076 -0.00045 3.13480 D94 -0.00463 -0.00003 0.00067 -0.00125 -0.00058 -0.00520 D95 -0.00629 -0.00001 -0.00008 -0.00019 -0.00027 -0.00657 D96 3.13702 -0.00002 0.00029 -0.00069 -0.00040 3.13662 D97 -0.00476 0.00000 -0.00007 0.00010 0.00003 -0.00473 D98 -3.14035 0.00000 0.00005 0.00006 0.00011 -3.14024 D99 3.12567 -0.00001 0.00004 -0.00034 -0.00031 3.12536 D100 -0.00992 -0.00001 0.00015 -0.00038 -0.00023 -0.01014 D101 -0.00088 -0.00001 0.00012 -0.00030 -0.00017 -0.00106 D102 -3.13924 -0.00001 0.00026 -0.00037 -0.00011 -3.13934 D103 3.13471 -0.00001 0.00000 -0.00025 -0.00025 3.13446 D104 -0.00364 -0.00001 0.00014 -0.00032 -0.00018 -0.00382 D105 0.00287 0.00000 -0.00015 0.00024 0.00009 0.00296 D106 -3.14046 0.00001 -0.00004 0.00022 0.00018 -3.14028 D107 3.14122 0.00000 -0.00029 0.00031 0.00002 3.14124 D108 -0.00211 0.00001 -0.00017 0.00029 0.00012 -0.00200 D109 0.00078 0.00000 0.00013 0.00000 0.00014 0.00091 D110 3.14064 0.00001 -0.00023 0.00050 0.00026 3.14090 D111 -3.13908 0.00000 0.00001 0.00003 0.00004 -3.13904 D112 0.00078 0.00001 -0.00036 0.00052 0.00017 0.00095 Item Value Threshold Converged? Maximum Force 0.001028 0.000002 NO RMS Force 0.000212 0.000001 NO Maximum Displacement 0.075024 0.000006 NO RMS Displacement 0.015838 0.000004 NO Predicted change in Energy=-2.975441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709250 5.248946 7.299680 2 9 0 -1.108888 8.018361 3.933041 3 9 0 3.900240 9.703764 3.985072 4 8 0 3.120268 5.631397 4.845889 5 1 0 3.288210 5.416502 3.907378 6 7 0 5.260193 7.463808 0.929329 7 7 0 4.359576 6.051704 2.436326 8 7 0 4.972448 7.083042 3.063605 9 7 0 2.061351 7.508219 8.465350 10 7 0 -0.519347 9.415822 15.373734 11 6 0 4.557217 6.328266 1.159845 12 6 0 5.498320 7.911806 2.152435 13 6 0 4.958672 7.168560 4.514788 14 6 0 3.558915 6.920631 5.044677 15 6 0 2.444988 8.023568 4.938591 16 6 0 1.081581 7.552960 4.607628 17 6 0 0.131128 8.433842 4.244463 18 6 0 0.371447 9.852577 4.416014 19 6 0 1.659755 10.256707 4.369038 20 6 0 2.676125 9.391172 4.455282 21 6 0 3.108378 7.543525 6.296499 22 6 0 2.327457 6.876584 7.358142 23 6 0 1.052775 5.472480 8.867134 24 6 0 1.338383 6.724666 9.336714 25 6 0 0.939340 7.284872 10.642772 26 6 0 0.398918 6.474404 11.649334 27 6 0 0.019020 7.015512 12.867209 28 6 0 0.182155 8.386526 13.096778 29 6 0 0.727044 9.206362 12.102581 30 6 0 1.101174 8.653500 10.887470 31 6 0 -0.207074 8.951776 14.357414 32 1 0 4.180137 5.687778 0.376025 33 1 0 6.034647 8.810082 2.418589 34 1 0 0.854977 6.497197 4.676772 35 1 0 -0.457682 10.481107 4.735107 36 1 0 3.748539 8.319839 6.702284 37 1 0 0.493253 4.680410 9.342442 38 1 0 0.280261 5.408269 11.492686 39 1 0 -0.397060 6.380482 13.640625 40 1 0 0.853955 10.267669 12.282109 41 1 0 1.523124 9.282608 10.113036 42 1 0 5.341275 8.144422 4.800446 43 1 0 5.610558 6.394272 4.926669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.190936 0.000000 3 F 5.969294 5.285324 0.000000 4 O 2.856279 4.941320 4.234800 0.000000 5 H 3.745518 5.109285 4.331424 0.977337 0.000000 6 N 7.622085 7.063639 4.025474 4.824567 4.116910 7 N 5.596505 6.000999 3.993388 2.741995 1.927512 8 N 5.653026 6.213967 2.977737 2.952013 2.515147 9 N 2.566530 5.554501 5.317407 4.212393 5.162903 10 N 9.355204 11.540793 12.219544 11.764530 12.726719 11 C 6.853716 6.530833 4.450563 4.017134 3.160795 12 C 6.924017 6.843764 3.020519 4.255595 3.767088 13 C 4.690340 6.154337 2.797880 2.419138 2.495816 14 C 3.361671 4.922309 2.997515 1.376245 1.905029 15 C 3.716797 3.693398 2.418681 2.487384 2.927664 16 C 3.598555 2.338764 3.599774 2.811658 3.150241 17 C 4.687044 1.344339 3.985748 4.141300 4.380083 18 C 5.594521 2.406035 3.558123 5.055608 5.333384 19 C 5.802481 3.586875 2.339434 4.873806 5.127630 20 C 5.116980 4.060008 1.348061 3.806014 4.058676 21 C 2.868628 4.857646 3.261345 2.400134 3.203821 22 C 1.742069 4.984319 4.673777 2.913838 3.868160 23 C 1.714013 5.958152 7.060195 4.524400 5.440541 24 C 2.542597 6.071446 6.639141 4.953570 5.915303 25 C 3.989238 7.053633 7.677430 6.410482 7.373841 26 C 4.705125 8.012394 9.023798 7.375857 8.330969 27 C 6.080708 9.060752 10.058972 8.710630 9.670729 28 C 6.766297 9.261556 9.928870 9.181526 10.144639 29 C 6.300296 8.457149 8.729864 8.436081 9.385306 30 C 4.983270 7.324743 7.522029 7.050570 7.998936 31 C 8.197247 10.504860 11.181278 10.609676 11.572313 32 H 7.364432 6.786586 5.406635 4.594147 3.652338 33 H 7.430734 7.345098 2.794321 4.948679 4.612569 34 H 3.027798 2.593037 4.475952 2.430998 2.771369 35 H 6.216762 2.670674 4.489799 6.027743 6.353508 36 H 3.734430 5.599481 3.053113 3.326957 4.056201 37 H 2.444332 6.555181 8.095867 5.293824 6.155773 38 H 4.432684 8.117299 9.376555 7.231551 8.159946 39 H 6.776761 9.870488 11.078840 9.501584 10.452108 40 H 7.123462 8.866740 8.856561 9.051440 9.979757 41 H 4.921386 6.835067 6.586349 6.604926 7.521469 42 H 5.274615 6.509445 2.274415 3.354136 3.529050 43 H 4.707776 6.983975 3.842464 2.605772 2.718141 6 7 8 9 10 6 N 0.000000 7 N 2.253039 0.000000 8 N 2.186987 1.353791 0.000000 9 N 8.186951 6.614560 6.150943 0.000000 10 N 15.679740 14.230168 13.679946 7.617396 0.000000 11 C 1.355274 1.320966 2.089595 7.809739 15.405814 12 C 1.324158 2.199388 1.339262 7.199203 14.604010 13 C 3.610207 2.434396 1.453765 4.910883 12.368330 14 C 4.486142 2.863492 2.439077 3.780074 11.381898 15 C 4.930810 3.716884 3.284542 3.584800 10.936995 16 C 5.567641 4.208750 4.212325 3.980449 11.042747 17 C 6.183719 5.179161 5.163087 4.732697 11.191429 18 C 6.462432 5.854142 5.537919 4.974828 11.002540 19 C 5.709206 5.357841 4.769722 4.949267 11.249840 20 C 4.777497 4.249969 3.540809 4.472595 11.376477 21 C 5.783007 4.323420 3.760107 2.408615 9.952993 22 C 7.090515 5.388340 5.047935 1.302184 8.877034 23 C 9.201983 7.254359 7.186007 2.307138 7.768999 24 C 9.306505 7.562793 7.258564 1.376921 6.865791 25 C 10.632627 8.975772 8.587809 2.459667 5.389871 26 C 11.812257 10.037181 9.746915 3.737675 4.833871 27 C 13.045452 11.338989 10.984154 4.877524 3.511979 28 C 13.216833 11.685353 11.194219 5.074735 2.595396 29 C 12.183081 10.797390 10.209555 4.230073 3.506823 30 C 10.857134 9.423819 8.869383 2.846098 4.830505 31 C 14.574584 13.091106 12.564622 6.476575 1.160069 32 H 2.151034 2.099876 3.130112 8.558062 16.152854 33 H 2.151774 3.227201 2.127670 7.351546 14.531260 34 H 5.863752 4.183333 4.460839 4.102539 11.172830 35 H 7.502142 6.936136 6.620202 5.394284 10.692006 36 H 6.028672 4.869928 4.033311 2.571718 9.726771 37 H 10.062380 8.032643 8.078343 3.350333 7.734725 38 H 11.857885 9.953515 9.791367 4.092289 5.635813 39 H 13.955470 12.176617 11.882699 5.839439 3.497415 40 H 12.496487 11.269569 10.587004 4.862101 3.488515 41 H 10.080386 8.798640 8.150484 2.480527 5.644854 42 H 3.931330 3.306397 2.068617 4.959251 12.155565 43 H 4.152756 2.807867 2.086287 5.134200 12.483856 11 12 13 14 15 11 C 0.000000 12 C 2.092489 0.000000 13 C 3.481795 2.534629 0.000000 14 C 4.054556 3.620605 1.517093 0.000000 15 C 4.649137 4.134972 2.688727 1.571165 0.000000 16 C 5.046496 5.065997 3.897206 2.593846 1.479826 17 C 5.791250 5.784103 4.997918 3.831432 2.450323 18 C 6.367423 5.930870 5.315669 4.376241 2.813882 19 C 5.841820 5.014626 4.521145 3.897782 2.434727 20 C 4.876454 3.931464 3.186466 2.688918 1.468793 21 C 5.473682 4.797991 2.595897 1.469026 1.585699 22 C 6.609944 6.182673 3.884997 2.621173 2.680227 23 C 8.509746 8.414295 6.088977 4.794690 4.886692 24 C 8.796545 8.386193 6.046032 4.836398 4.717542 25 C 10.194608 9.657286 7.329444 6.191406 5.945614 26 C 11.284599 10.874793 8.495585 7.335271 7.184733 27 C 12.574971 12.067827 9.704974 8.586726 8.352513 28 C 12.878974 12.176437 9.896925 8.853682 8.473970 29 C 11.945590 11.110641 8.923784 7.940911 7.461440 30 C 10.581948 9.807438 7.595816 6.571267 6.131217 31 C 14.274351 13.512756 11.257978 10.248672 9.828999 32 H 1.080179 3.136803 4.464099 4.868485 5.411438 33 H 3.150659 1.079530 2.871648 4.073771 4.455857 34 H 5.109196 5.471199 4.161403 2.761508 2.219569 35 H 7.428176 6.981795 6.352825 5.376418 3.808726 36 H 5.944657 4.891763 2.752273 2.177476 2.213060 37 H 9.283648 9.337495 7.031153 5.734776 5.863436 38 H 11.220799 10.987999 8.583543 7.390103 7.381191 39 H 13.428233 13.003037 10.610647 9.477965 9.300665 40 H 12.366802 11.389931 9.315818 8.420208 7.841852 41 H 9.904215 9.002913 6.900186 5.950768 5.404618 42 H 4.143325 2.662844 1.086412 2.175803 2.902097 43 H 3.911885 3.164155 1.092760 2.121372 3.560278 16 17 18 19 20 16 C 0.000000 17 C 1.345809 0.000000 18 C 2.414383 1.449135 0.000000 19 C 2.775150 2.382238 1.351024 0.000000 20 C 2.438196 2.727257 2.350740 1.337759 0.000000 21 C 2.638234 3.723913 4.044593 3.629734 2.643997 22 C 3.094354 4.116299 4.619376 4.561338 3.856335 23 C 4.740530 5.566704 6.281873 6.594704 6.120118 24 C 4.807939 5.505430 5.910336 6.103802 5.720855 25 C 6.042770 6.550702 6.759299 6.979294 6.762984 26 C 7.156462 7.664413 7.983341 8.300497 8.089969 27 C 8.344972 8.739335 8.921650 9.242092 9.135890 28 C 8.577265 8.852589 8.805726 9.047339 9.050119 29 C 7.683343 7.918454 7.721875 7.860080 7.893938 30 C 6.375578 6.717052 6.621936 6.735893 6.663158 31 C 9.933561 10.131851 9.998878 10.244782 10.322699 32 H 5.566544 6.236998 6.940690 6.570509 5.711174 33 H 5.559236 6.190872 6.094943 5.003664 3.970573 34 H 1.082020 2.112213 3.400055 3.856979 3.426474 35 H 3.310532 2.186029 1.088267 2.160532 3.329715 36 H 3.476831 4.374876 4.356726 3.682189 2.710506 37 H 5.569214 6.341040 7.143938 7.562445 7.130256 38 H 7.255745 7.855766 8.357001 8.726781 8.433785 39 H 9.228007 9.632400 9.886328 10.257579 10.142941 40 H 8.143656 8.275818 7.891804 7.954001 8.083798 41 H 5.787587 6.090830 5.840144 5.827611 5.775065 42 H 4.304881 5.247715 5.269229 4.266316 2.962524 43 H 4.685721 5.886374 6.298327 5.553216 4.220724 21 22 23 24 25 21 C 0.000000 22 C 1.477070 0.000000 23 C 3.888817 2.423505 0.000000 24 C 3.611969 2.217226 1.367496 0.000000 25 C 4.864331 3.589201 2.539787 1.476094 0.000000 26 C 6.094017 4.721794 3.028533 2.508673 1.400743 27 C 7.279915 5.974780 4.410237 3.780173 2.422326 28 C 7.450989 6.309849 5.209561 4.270448 2.794480 29 C 6.492023 5.522580 4.951372 3.765975 2.422444 30 C 5.132049 4.137313 3.768684 2.486264 1.399718 31 C 8.829142 7.727876 6.620867 5.705776 4.229822 32 H 6.296385 7.320904 9.051280 9.457517 10.883913 33 H 5.020498 6.471542 8.805814 8.617673 9.794161 34 H 2.965827 3.082512 4.318369 4.690467 6.018364 35 H 4.876895 5.256415 6.666443 6.205761 6.860619 36 H 1.084957 2.128992 4.478970 3.910709 4.948758 37 H 4.930931 3.482088 1.079981 2.212072 2.945008 38 H 6.289509 4.841633 2.737594 2.738748 2.162955 39 H 8.220520 6.865763 5.070769 4.653373 3.404557 40 H 6.952044 6.157607 5.890282 4.632806 3.404673 41 H 4.483681 3.745042 4.036158 2.679528 2.147643 42 H 2.754102 4.151183 6.486020 6.214223 7.365367 43 H 3.075406 4.113810 6.095109 6.148913 7.435542 26 27 28 29 30 26 C 0.000000 27 C 1.385763 0.000000 28 C 2.407965 1.399641 0.000000 29 C 2.788673 2.426062 1.399094 0.000000 30 C 2.412895 2.788086 2.407678 1.386407 0.000000 31 C 3.719986 2.453762 1.435343 2.453908 3.720348 32 H 11.916538 13.232816 13.604582 12.720707 11.347510 33 H 11.064515 12.189417 12.184202 11.050220 9.802327 34 H 6.987498 8.249287 8.655563 7.905604 6.578984 35 H 8.037037 8.852607 8.643738 7.570219 6.604676 36 H 6.252911 7.322355 7.322097 6.251285 4.963432 37 H 2.923878 4.254595 5.284612 5.306343 4.306057 38 H 1.084094 2.130913 3.384191 3.872609 3.401721 39 H 2.146542 1.083771 2.157654 3.408048 3.871844 40 H 3.872509 3.408223 2.157243 1.083840 2.147482 41 H 3.392648 3.871372 3.391737 2.144258 1.083313 42 H 8.609478 9.730031 9.772628 8.702874 7.435689 43 H 8.506576 9.731568 10.009361 9.124158 7.808316 31 32 33 34 35 31 C 0.000000 32 H 15.012679 0.000000 33 H 13.472739 4.166540 0.000000 34 H 10.043293 5.496204 6.105555 0.000000 35 H 9.746303 7.967870 7.092877 4.194999 0.000000 36 H 8.639863 6.865534 4.880232 3.974597 5.121831 37 H 6.624573 9.747027 9.782688 5.019964 7.468594 38 H 4.582641 11.784197 11.270515 6.926236 8.481928 39 H 2.676086 14.049205 13.160695 9.051623 9.804440 40 H 2.676611 13.183085 11.236243 8.488676 7.663105 41 H 4.595408 10.714098 8.932056 6.144746 5.855092 42 H 11.080236 5.192190 2.568484 4.780743 6.252381 43 H 11.372098 4.822198 3.508056 4.763254 7.318637 36 37 38 39 40 36 H 0.000000 37 H 5.550925 0.000000 38 H 6.591975 2.280064 0.000000 39 H 8.311900 4.707152 2.453081 0.000000 40 H 6.580814 6.323703 4.956418 4.303583 0.000000 41 H 4.184809 4.778564 4.296352 4.955131 2.474472 42 H 2.486879 7.492158 8.825331 10.685913 8.978836 43 H 3.213679 6.973033 8.514508 10.584172 9.577629 41 42 43 41 H 0.000000 42 H 6.640584 0.000000 43 H 7.207496 1.775238 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254974 0.0643550 0.0619745 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7116207805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6774696840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.015987 -0.006600 0.005527 Rot= 1.000000 0.000125 0.000125 -0.000366 Ang= 0.05 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 3.11D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2249 2166. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 500. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1956 1833. Error on total polarization charges = 0.00982 SCF Done: E(RwB97XD) = -1754.31447692 A.U. after 12 cycles NFock= 12 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 0.000110052 0.000116981 -0.000067953 2 9 0.000745991 0.000329675 0.000116024 3 9 0.000972838 0.000153273 -0.000181535 4 8 0.000007774 0.000182039 0.000447520 5 1 0.000094574 -0.000044222 -0.000460331 6 7 -0.000087102 -0.000208495 0.001208102 7 7 0.000037944 -0.000228380 -0.000360998 8 7 -0.000099773 0.000365920 0.001070000 9 7 0.000064882 -0.000257205 -0.000429578 10 7 -0.000002087 -0.000353422 -0.000161890 11 6 -0.000115470 -0.000007925 -0.000505629 12 6 0.000273160 0.000177804 -0.001172023 13 6 0.000315834 -0.000173234 -0.000314198 14 6 -0.000364899 0.000138855 0.000040632 15 6 -0.000341645 0.000009875 -0.000011085 16 6 0.000599885 -0.000252446 0.000133471 17 6 -0.001262470 -0.000029924 -0.000333394 18 6 0.000380855 -0.000330685 0.000165343 19 6 0.000190365 -0.000187804 -0.000322920 20 6 -0.001159395 0.000185823 0.000373406 21 6 0.000157412 -0.000079197 -0.000117965 22 6 -0.000014464 0.000353993 0.000243053 23 6 -0.000012270 -0.000110373 0.000034099 24 6 -0.000166299 -0.000056508 0.000114612 25 6 -0.000003594 -0.000332371 0.000017898 26 6 -0.000065127 0.000193258 0.000201556 27 6 0.000166401 -0.000160159 -0.000496900 28 6 -0.000143544 -0.000033218 0.000370285 29 6 0.000074271 -0.000400710 -0.000359128 30 6 -0.000045155 0.000488037 0.000242112 31 6 0.000083660 0.000591797 0.000034186 32 1 -0.000006410 -0.000041112 -0.000051431 33 1 -0.000050924 0.000107100 -0.000005945 34 1 -0.000087004 -0.000006152 0.000138797 35 1 -0.000125059 0.000034519 0.000042316 36 1 0.000040537 0.000003748 0.000068969 37 1 -0.000091457 0.000038173 0.000171467 38 1 0.000024727 -0.000112867 -0.000061046 39 1 -0.000039734 -0.000014936 0.000102978 40 1 -0.000012232 0.000114205 0.000078840 41 1 0.000029483 -0.000055354 -0.000035257 42 1 0.000012345 0.000035572 0.000008475 43 1 -0.000086876 -0.000143945 0.000025062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262470 RMS 0.000329603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982834 RMS 0.000158918 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.57D-05 DEPred=-2.98D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 5.0454D-01 1.9398D-01 Trust test= 8.64D-01 RLast= 6.47D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00291 0.00973 0.01064 0.01089 0.01132 Eigenvalues --- 0.01445 0.01574 0.01577 0.01612 0.01654 Eigenvalues --- 0.01781 0.01787 0.01838 0.01968 0.02046 Eigenvalues --- 0.02098 0.02105 0.02126 0.02152 0.02158 Eigenvalues --- 0.02187 0.02187 0.02213 0.02213 0.02217 Eigenvalues --- 0.02232 0.02347 0.02383 0.02431 0.02459 Eigenvalues --- 0.02517 0.02558 0.02564 0.02620 0.02756 Eigenvalues --- 0.03230 0.03883 0.04636 0.05127 0.05612 Eigenvalues --- 0.06576 0.09164 0.09238 0.10833 0.12375 Eigenvalues --- 0.12787 0.15807 0.15883 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16069 Eigenvalues --- 0.16288 0.17560 0.17943 0.20401 0.20912 Eigenvalues --- 0.21993 0.22696 0.22925 0.23181 0.23420 Eigenvalues --- 0.23737 0.23996 0.24271 0.24511 0.24617 Eigenvalues --- 0.24881 0.24983 0.24999 0.25000 0.25617 Eigenvalues --- 0.28661 0.29881 0.30508 0.30869 0.31738 Eigenvalues --- 0.32782 0.33268 0.33504 0.34451 0.34952 Eigenvalues --- 0.34998 0.35079 0.35156 0.35310 0.35349 Eigenvalues --- 0.35407 0.35427 0.35446 0.35566 0.35700 Eigenvalues --- 0.35913 0.35920 0.36047 0.37701 0.40215 Eigenvalues --- 0.40673 0.41929 0.42547 0.45764 0.46214 Eigenvalues --- 0.46785 0.47870 0.48001 0.48931 0.49003 Eigenvalues --- 0.49911 0.51022 0.51916 0.52600 0.54221 Eigenvalues --- 0.54874 0.56579 0.57770 0.58013 0.61609 Eigenvalues --- 0.62547 0.65356 1.28199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.11297891D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80993 0.80514 -0.37603 -0.12015 -0.27989 RFO-DIIS coefs: 0.16100 Iteration 1 RMS(Cart)= 0.00491758 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29203 0.00002 -0.00033 0.00008 -0.00024 3.29179 R2 3.23901 0.00013 0.00005 0.00031 0.00036 3.23937 R3 2.54043 -0.00082 0.00043 -0.00105 -0.00063 2.53981 R4 2.54747 0.00098 -0.00030 0.00130 0.00100 2.54846 R5 1.84690 0.00047 0.00064 0.00036 0.00100 1.84790 R6 2.60073 -0.00016 -0.00057 -0.00004 -0.00061 2.60012 R7 2.56110 -0.00023 -0.00049 -0.00008 -0.00057 2.56052 R8 2.50230 -0.00064 -0.00048 -0.00035 -0.00083 2.50146 R9 2.55829 0.00059 -0.00117 0.00153 0.00036 2.55865 R10 2.49626 0.00001 0.00032 -0.00015 0.00018 2.49644 R11 2.53084 0.00051 0.00023 0.00041 0.00064 2.53148 R12 2.74722 -0.00019 0.00030 -0.00088 -0.00059 2.74663 R13 2.46077 -0.00040 0.00007 -0.00047 -0.00040 2.46037 R14 2.60200 0.00016 -0.00095 0.00059 -0.00036 2.60164 R15 2.19221 -0.00028 -0.00009 -0.00014 -0.00023 2.19198 R16 2.04124 0.00007 -0.00009 0.00027 0.00018 2.04143 R17 2.04002 0.00006 0.00005 0.00017 0.00023 2.04024 R18 2.86689 0.00019 0.00000 0.00002 0.00002 2.86691 R19 2.05302 0.00004 0.00028 -0.00012 0.00016 2.05319 R20 2.06502 0.00006 0.00050 0.00002 0.00051 2.06553 R21 2.96907 -0.00009 0.00226 -0.00103 0.00123 2.97031 R22 2.77606 0.00000 -0.00040 0.00007 -0.00034 2.77572 R23 2.79647 -0.00016 -0.00077 0.00004 -0.00074 2.79573 R24 2.77562 0.00003 -0.00140 0.00090 -0.00049 2.77513 R25 2.99654 -0.00003 0.00129 0.00004 0.00135 2.99788 R26 2.54321 0.00036 -0.00005 0.00043 0.00037 2.54358 R27 2.04472 0.00003 -0.00004 0.00014 0.00010 2.04482 R28 2.73847 -0.00014 -0.00103 -0.00010 -0.00113 2.73734 R29 2.55307 -0.00002 0.00118 -0.00052 0.00065 2.55372 R30 2.05653 0.00013 0.00011 0.00023 0.00034 2.05687 R31 2.52800 -0.00038 0.00135 -0.00090 0.00046 2.52846 R32 2.79126 0.00001 -0.00019 0.00013 -0.00006 2.79119 R33 2.05027 0.00005 0.00020 0.00007 0.00027 2.05054 R34 2.58419 -0.00009 0.00024 -0.00024 0.00000 2.58420 R35 2.04087 0.00009 0.00001 0.00023 0.00025 2.04111 R36 2.78941 -0.00010 0.00014 -0.00029 -0.00014 2.78927 R37 2.64702 -0.00010 -0.00024 -0.00009 -0.00033 2.64669 R38 2.64508 0.00023 -0.00078 0.00057 -0.00021 2.64488 R39 2.61871 -0.00024 0.00050 -0.00053 -0.00003 2.61868 R40 2.04864 0.00012 0.00018 0.00021 0.00039 2.04903 R41 2.64494 0.00015 -0.00056 0.00038 -0.00017 2.64477 R42 2.04803 0.00010 0.00008 0.00018 0.00027 2.04830 R43 2.64390 0.00001 -0.00033 0.00013 -0.00020 2.64370 R44 2.71240 -0.00004 0.00050 -0.00020 0.00030 2.71271 R45 2.61993 -0.00028 0.00061 -0.00059 0.00002 2.61995 R46 2.04816 0.00012 -0.00000 0.00026 0.00026 2.04842 R47 2.04716 0.00001 0.00024 -0.00005 0.00019 2.04735 A1 1.55417 0.00011 -0.00125 0.00094 -0.00031 1.55387 A2 1.86493 -0.00011 -0.00036 0.00022 -0.00015 1.86479 A3 1.79225 0.00066 -0.00279 0.00344 0.00065 1.79289 A4 1.79314 0.00016 -0.00178 0.00189 0.00011 1.79325 A5 1.91128 -0.00032 0.00008 -0.00047 -0.00040 1.91088 A6 2.09792 0.00001 0.00051 -0.00062 -0.00012 2.09781 A7 2.27374 0.00031 -0.00059 0.00111 0.00053 2.27426 A8 1.94911 0.00014 -0.00034 0.00058 0.00024 1.94934 A9 2.00136 -0.00033 0.00284 -0.00311 -0.00026 2.00110 A10 2.15851 0.00016 -0.00170 0.00161 -0.00009 2.15842 A11 2.12331 0.00017 -0.00114 0.00150 0.00035 2.12367 A12 1.92672 -0.00016 0.00165 -0.00175 -0.00010 1.92662 A13 2.21254 0.00006 -0.00140 0.00102 -0.00038 2.21217 A14 2.14392 0.00010 -0.00026 0.00073 0.00047 2.14439 A15 1.92601 -0.00003 0.00202 -0.00256 -0.00055 1.92546 A16 1.88806 0.00001 -0.00125 0.00140 0.00015 1.88822 A17 1.90595 0.00004 -0.00014 -0.00014 -0.00028 1.90567 A18 1.96047 -0.00000 -0.00132 0.00118 -0.00013 1.96034 A19 1.87860 -0.00006 0.00064 -0.00058 0.00006 1.87866 A20 1.90421 0.00005 0.00007 0.00068 0.00075 1.90496 A21 1.97873 -0.00011 0.00061 -0.00152 -0.00091 1.97783 A22 2.00631 -0.00004 0.00254 -0.00232 0.00022 2.00654 A23 2.00705 0.00003 -0.00131 0.00200 0.00069 2.00773 A24 2.11279 0.00012 -0.00289 0.00251 -0.00037 2.11242 A25 2.10751 0.00006 0.00064 0.00008 0.00073 2.10823 A26 2.03204 -0.00008 -0.00017 -0.00108 -0.00123 2.03081 A27 2.17035 -0.00006 -0.00057 0.00028 -0.00029 2.17006 A28 1.94711 0.00014 0.00116 0.00029 0.00143 1.94854 A29 2.07224 -0.00007 0.00042 -0.00048 -0.00005 2.07219 A30 2.09188 -0.00004 -0.00113 0.00072 -0.00041 2.09148 A31 2.09771 -0.00009 -0.00097 0.00032 -0.00069 2.09702 A32 2.08169 0.00008 0.00084 -0.00010 0.00076 2.08245 A33 2.10365 0.00000 0.00013 -0.00023 -0.00008 2.10357 A34 2.10790 0.00021 -0.00110 0.00106 -0.00002 2.10787 A35 2.07484 0.00001 -0.00040 0.00009 -0.00030 2.07454 A36 2.08489 -0.00021 0.00123 -0.00098 0.00021 2.08510 A37 2.03407 0.00023 0.00256 -0.00009 0.00247 2.03654 A38 2.06440 -0.00015 -0.00113 0.00002 -0.00109 2.06331 A39 2.16995 -0.00006 -0.00168 0.00055 -0.00111 2.16884 A40 2.12787 -0.00006 -0.00363 0.00100 -0.00266 2.12521 A41 2.06415 -0.00017 -0.00146 0.00058 -0.00087 2.06328 A42 2.11459 0.00016 -0.00091 0.00012 -0.00077 2.11381 A43 2.09912 0.00001 0.00258 -0.00071 0.00185 2.10096 A44 2.19342 -0.00003 0.00037 -0.00021 0.00015 2.19357 A45 2.02767 0.00004 0.00055 0.00005 0.00060 2.02827 A46 2.13059 -0.00006 -0.00007 -0.00040 -0.00047 2.13012 A47 1.92892 0.00009 -0.00188 0.00124 -0.00065 1.92826 A48 1.94573 -0.00001 0.00004 -0.00010 -0.00007 1.94566 A49 1.99239 -0.00010 0.00115 -0.00094 0.00021 1.99259 A50 2.19613 -0.00005 -0.00021 0.00028 0.00007 2.19620 A51 2.09457 0.00015 -0.00094 0.00065 -0.00028 2.09429 A52 1.93205 -0.00018 0.00110 -0.00094 0.00015 1.93221 A53 2.10048 0.00027 -0.00100 0.00142 0.00042 2.10089 A54 2.25061 -0.00009 -0.00011 -0.00046 -0.00057 2.25003 A55 1.99702 0.00002 -0.00063 0.00034 -0.00029 1.99673 A56 2.07820 0.00001 -0.00030 0.00016 -0.00014 2.07806 A57 2.20792 -0.00003 0.00093 -0.00050 0.00043 2.20835 A58 2.11826 -0.00003 0.00078 -0.00040 0.00037 2.11863 A59 2.08807 -0.00001 -0.00028 0.00009 -0.00019 2.08788 A60 2.07685 0.00004 -0.00050 0.00031 -0.00019 2.07667 A61 2.10757 -0.00003 0.00027 -0.00015 0.00011 2.10769 A62 2.10297 -0.00004 -0.00028 -0.00013 -0.00040 2.10257 A63 2.07258 0.00007 0.00001 0.00028 0.00029 2.07287 A64 2.08827 0.00007 0.00033 0.00008 0.00041 2.08868 A65 2.09859 0.00002 0.00029 0.00006 0.00035 2.09894 A66 2.09631 -0.00009 -0.00062 -0.00014 -0.00076 2.09555 A67 2.09767 -0.00011 -0.00071 -0.00010 -0.00081 2.09686 A68 2.09232 0.00015 0.00040 0.00003 0.00043 2.09275 A69 2.09319 -0.00004 0.00031 0.00007 0.00038 2.09357 A70 2.08774 0.00010 0.00045 0.00021 0.00066 2.08840 A71 2.09635 -0.00012 -0.00055 -0.00026 -0.00081 2.09554 A72 2.09909 0.00002 0.00010 0.00005 0.00015 2.09924 A73 2.10823 -0.00008 0.00017 -0.00035 -0.00019 2.10805 A74 2.08046 -0.00003 -0.00051 0.00002 -0.00049 2.07998 A75 2.09449 0.00011 0.00034 0.00033 0.00067 2.09516 A76 3.14847 -0.00058 -0.00420 -0.00480 -0.00900 3.13948 A77 3.14159 0.00000 0.00001 -0.00001 -0.00000 3.14159 D1 0.00686 -0.00000 -0.00096 0.00119 0.00023 0.00708 D2 3.13343 -0.00002 -0.00083 0.00066 -0.00017 3.13327 D3 -0.00789 -0.00000 0.00128 -0.00154 -0.00026 -0.00814 D4 3.12409 -0.00000 -0.00037 -0.00017 -0.00054 3.12355 D5 -0.86022 -0.00001 -0.00388 0.00168 -0.00219 -0.86242 D6 1.67358 -0.00001 -0.00456 0.00072 -0.00384 1.66974 D7 2.89759 -0.00000 -0.00407 0.00090 -0.00317 2.89442 D8 -0.00709 -0.00003 -0.00088 0.00076 -0.00012 -0.00721 D9 3.13415 0.00001 -0.00039 0.00063 0.00024 3.13439 D10 0.00635 0.00001 0.00096 -0.00091 0.00004 0.00640 D11 -3.13530 0.00006 0.00140 0.00089 0.00229 -3.13301 D12 -0.00052 -0.00003 0.00021 -0.00031 -0.00011 -0.00062 D13 3.11960 0.00001 -0.00016 0.00060 0.00044 3.12003 D14 0.00482 0.00004 0.00043 -0.00029 0.00014 0.00496 D15 -3.13643 -0.00001 -0.00004 -0.00017 -0.00021 -3.13664 D16 -0.00390 0.00001 -0.00078 0.00082 0.00004 -0.00386 D17 3.13775 -0.00003 -0.00120 -0.00090 -0.00210 3.13564 D18 -3.12117 -0.00003 -0.00037 -0.00019 -0.00056 -3.12173 D19 0.02049 -0.00007 -0.00080 -0.00191 -0.00271 0.01778 D20 -0.81577 -0.00005 0.00194 -0.00200 -0.00006 -0.81582 D21 -2.96686 -0.00004 0.00312 -0.00277 0.00036 -2.96650 D22 1.24588 -0.00012 0.00384 -0.00431 -0.00048 1.24540 D23 2.29929 -0.00001 0.00149 -0.00089 0.00060 2.29989 D24 0.14820 0.00000 0.00267 -0.00166 0.00101 0.14921 D25 -1.92225 -0.00008 0.00339 -0.00321 0.00018 -1.92207 D26 -0.00378 0.00001 0.00035 -0.00048 -0.00013 -0.00391 D27 -3.13131 0.00002 0.00022 0.00001 0.00024 -3.13107 D28 -0.00257 -0.00001 0.00068 -0.00076 -0.00008 -0.00264 D29 -3.13433 -0.00003 0.00103 -0.00121 -0.00019 -3.13452 D30 1.17193 0.00000 0.00154 -0.00203 -0.00048 1.17145 D31 -1.32070 0.00007 0.00009 0.00099 0.00107 -1.31963 D32 -2.62512 -0.00002 0.00097 -0.00049 0.00049 -2.62463 D33 -3.00288 -0.00001 0.00046 -0.00123 -0.00076 -3.00364 D34 0.78767 0.00006 -0.00098 0.00179 0.00079 0.78846 D35 -0.51676 -0.00003 -0.00010 0.00031 0.00021 -0.51654 D36 -0.90642 0.00001 0.00018 -0.00005 0.00013 -0.90628 D37 2.88414 0.00007 -0.00127 0.00297 0.00168 2.88582 D38 1.57971 -0.00002 -0.00039 0.00149 0.00110 1.58082 D39 -0.02607 0.00009 -0.00291 0.00329 0.00037 -0.02570 D40 -2.58823 0.00004 -0.00413 0.00425 0.00014 -2.58809 D41 2.45709 -0.00001 -0.00212 0.00054 -0.00160 2.45549 D42 -0.10507 -0.00005 -0.00334 0.00150 -0.00183 -0.10690 D43 0.07697 -0.00003 -0.00334 0.00274 -0.00059 0.07637 D44 2.67371 -0.00002 -0.00129 0.00214 0.00086 2.67457 D45 -2.39928 0.00005 -0.00345 0.00242 -0.00103 -2.40031 D46 0.19746 0.00005 -0.00140 0.00182 0.00042 0.19788 D47 -2.91699 0.00006 0.00280 0.00162 0.00442 -2.91257 D48 0.24191 0.00008 0.00272 0.00238 0.00509 0.24700 D49 -0.28297 0.00004 0.00335 0.00084 0.00419 -0.27878 D50 2.87592 0.00006 0.00327 0.00160 0.00486 2.88079 D51 2.26166 0.00008 0.00365 0.00192 0.00557 2.26722 D52 -0.86263 0.00010 0.00357 0.00267 0.00624 -0.85639 D53 0.08201 -0.00008 -0.00378 -0.00309 -0.00687 0.07515 D54 3.11411 -0.00007 -0.00168 -0.00315 -0.00484 3.10927 D55 -2.50425 -0.00006 -0.00459 -0.00177 -0.00636 -2.51061 D56 0.52784 -0.00005 -0.00249 -0.00183 -0.00433 0.52351 D57 1.24186 -0.00009 -0.00551 -0.00240 -0.00790 1.23396 D58 -2.00923 -0.00008 -0.00341 -0.00246 -0.00587 -2.01510 D59 -0.21961 -0.00003 -0.00153 -0.00069 -0.00220 -0.22182 D60 -2.56019 -0.00006 0.00085 -0.00160 -0.00075 -2.56095 D61 2.27497 0.00008 -0.00035 0.00028 -0.00007 2.27490 D62 -0.06561 0.00005 0.00203 -0.00063 0.00138 -0.06423 D63 3.13410 -0.00001 0.00214 -0.00221 -0.00009 3.13401 D64 -0.19826 0.00002 0.00042 -0.00118 -0.00078 -0.19903 D65 -0.02502 -0.00003 0.00223 -0.00297 -0.00076 -0.02578 D66 2.92581 0.00000 0.00050 -0.00194 -0.00145 2.92436 D67 -2.84069 0.00009 -0.00589 0.00338 -0.00253 -2.84322 D68 0.47665 0.00001 -0.00455 0.00054 -0.00402 0.47263 D69 0.48804 0.00004 -0.00412 0.00227 -0.00188 0.48616 D70 -2.47780 -0.00005 -0.00278 -0.00057 -0.00337 -2.48117 D71 -0.24818 -0.00012 0.00478 -0.00328 0.00150 -0.24668 D72 2.70586 -0.00004 0.00346 -0.00031 0.00312 2.70898 D73 2.75900 0.00009 0.00087 0.00304 0.00392 2.76291 D74 -0.26989 0.00010 -0.00124 0.00307 0.00183 -0.26806 D75 -0.06364 0.00005 0.00531 -0.00046 0.00486 -0.05878 D76 3.06213 0.00004 0.00547 -0.00102 0.00445 3.06658 D77 1.26750 -0.00004 0.00636 -0.00137 0.00499 1.27249 D78 -1.88991 -0.00005 0.00652 -0.00194 0.00458 -1.88534 D79 -2.68180 0.00003 0.00322 0.00008 0.00329 -2.67851 D80 0.44396 0.00002 0.00337 -0.00049 0.00288 0.44685 D81 0.00768 0.00001 -0.00139 0.00164 0.00024 0.00793 D82 3.13859 0.00003 -0.00178 0.00214 0.00036 3.13895 D83 -3.12324 0.00001 0.00045 0.00011 0.00056 -3.12268 D84 0.00766 0.00003 0.00006 0.00061 0.00067 0.00834 D85 -2.95746 0.00001 0.00061 -0.00001 0.00060 -2.95686 D86 0.18437 0.00002 0.00032 0.00041 0.00072 0.18509 D87 0.19527 -0.00001 0.00101 -0.00053 0.00048 0.19575 D88 -2.94609 -0.00001 0.00072 -0.00011 0.00060 -2.94549 D89 -3.13287 0.00000 -0.00010 0.00036 0.00026 -3.13260 D90 0.02042 0.00001 0.00015 0.00042 0.00057 0.02099 D91 0.00849 0.00000 0.00019 -0.00005 0.00014 0.00864 D92 -3.12140 0.00001 0.00044 0.00001 0.00045 -3.12095 D93 3.13480 -0.00000 0.00003 -0.00033 -0.00030 3.13450 D94 -0.00520 -0.00001 0.00015 -0.00068 -0.00054 -0.00574 D95 -0.00657 -0.00000 -0.00025 0.00007 -0.00018 -0.00674 D96 3.13662 -0.00001 -0.00014 -0.00028 -0.00042 3.13620 D97 -0.00473 0.00000 -0.00005 0.00007 0.00003 -0.00471 D98 -3.14024 0.00000 0.00011 -0.00003 0.00008 -3.14016 D99 3.12536 -0.00001 -0.00030 0.00002 -0.00028 3.12508 D100 -0.01014 -0.00001 -0.00014 -0.00009 -0.00023 -0.01037 D101 -0.00106 -0.00000 -0.00004 -0.00012 -0.00016 -0.00122 D102 -3.13934 -0.00000 0.00017 -0.00030 -0.00013 -3.13947 D103 3.13446 -0.00000 -0.00020 -0.00001 -0.00021 3.13425 D104 -0.00382 -0.00000 0.00001 -0.00019 -0.00017 -0.00400 D105 0.00296 0.00000 -0.00002 0.00015 0.00013 0.00309 D106 -3.14028 0.00000 0.00012 0.00005 0.00016 -3.14012 D107 3.14124 0.00001 -0.00023 0.00032 0.00009 3.14133 D108 -0.00200 0.00000 -0.00009 0.00022 0.00012 -0.00187 D109 0.00091 -0.00000 0.00017 -0.00013 0.00004 0.00095 D110 3.14090 0.00001 0.00006 0.00023 0.00029 3.14119 D111 -3.13904 -0.00000 0.00003 -0.00002 0.00001 -3.13903 D112 0.00095 0.00001 -0.00008 0.00033 0.00026 0.00121 Item Value Threshold Converged? Maximum Force 0.000983 0.000002 NO RMS Force 0.000159 0.000001 NO Maximum Displacement 0.024555 0.000006 NO RMS Displacement 0.004919 0.000004 NO Predicted change in Energy=-1.338855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.716255 5.244883 7.302838 2 9 0 -1.105044 8.020240 3.932656 3 9 0 3.906862 9.705153 3.998066 4 8 0 3.120982 5.631219 4.844823 5 1 0 3.285412 5.419071 3.904514 6 7 0 5.252651 7.465246 0.927812 7 7 0 4.353774 6.053099 2.435256 8 7 0 4.969392 7.083194 3.062298 9 7 0 2.062847 7.506123 8.466094 10 7 0 -0.529285 9.411797 15.372586 11 6 0 4.548815 6.330632 1.158490 12 6 0 5.494280 7.912084 2.150177 13 6 0 4.959365 7.166785 4.513312 14 6 0 3.560399 6.919533 5.045631 15 6 0 2.446918 8.024060 4.941747 16 6 0 1.083885 7.553542 4.610865 17 6 0 0.134851 8.434841 4.244303 18 6 0 0.376106 9.853144 4.413057 19 6 0 1.664384 10.258954 4.369955 20 6 0 2.679416 9.391923 4.460617 21 6 0 3.111887 7.541037 6.298658 22 6 0 2.331031 6.873727 7.360070 23 6 0 1.057759 5.469409 8.869511 24 6 0 1.340685 6.722653 9.337896 25 6 0 0.939959 7.284085 10.642826 26 6 0 0.400884 6.474613 11.650666 27 6 0 0.019179 7.017249 12.867278 28 6 0 0.178901 8.388921 13.094747 29 6 0 0.722634 9.207485 12.099019 30 6 0 1.098745 8.653394 10.885069 31 6 0 -0.212394 8.955886 14.354155 32 1 0 4.169429 5.691409 0.374617 33 1 0 6.030878 8.810699 2.415123 34 1 0 0.855556 6.498307 4.683150 35 1 0 -0.454584 10.482792 4.726452 36 1 0 3.752434 8.317009 6.704873 37 1 0 0.498737 4.677287 9.345617 38 1 0 0.285034 5.407696 11.495829 39 1 0 -0.395905 6.383019 13.642083 40 1 0 0.847061 10.269482 12.277015 41 1 0 1.520131 9.281556 10.109424 42 1 0 5.343338 8.142059 4.799469 43 1 0 5.611356 6.390698 4.922355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.198122 0.000000 3 F 5.967771 5.287949 0.000000 4 O 2.857333 4.939511 4.234566 0.000000 5 H 3.747159 5.103232 4.331911 0.977868 0.000000 6 N 7.620831 7.053892 4.031723 4.821892 4.113103 7 N 5.594916 5.992541 3.997450 2.739302 1.924087 8 N 5.651944 6.207605 2.979816 2.949957 2.512851 9 N 2.566417 5.554449 5.310310 4.212899 5.163183 10 N 9.355557 11.538628 12.212500 11.766521 12.728333 11 C 6.852391 6.520498 4.456758 4.014591 3.157179 12 C 6.923681 6.836666 3.024845 4.253940 3.764560 13 C 4.689662 6.151634 2.795810 2.418164 2.495448 14 C 3.361593 4.921039 2.996182 1.375923 1.905033 15 C 3.719200 3.692522 2.418273 2.487860 2.926584 16 C 3.602294 2.338629 3.601965 2.810663 3.146684 17 C 4.693753 1.344008 3.987780 4.139795 4.374513 18 C 5.602045 2.405021 3.558139 5.054248 5.327634 19 C 5.809079 3.587869 2.339594 4.874742 5.125313 20 C 5.118969 4.059851 1.348588 3.805981 4.057097 21 C 2.868535 4.859023 3.257009 2.400234 3.203869 22 C 1.741941 4.986810 4.669399 2.914501 3.868816 23 C 1.714203 5.962969 7.056195 4.525614 5.442074 24 C 2.542895 6.073051 6.632824 4.954633 5.916327 25 C 3.989549 7.053393 7.669220 6.411370 7.374570 26 C 4.705958 8.014017 9.016128 7.377652 8.332919 27 C 6.081475 9.060759 10.049967 8.712178 9.672311 28 C 6.767173 9.258960 9.918657 9.182701 10.145481 29 C 6.300225 8.452185 8.718510 8.435941 9.384552 30 C 4.983136 7.320766 7.511493 7.050359 7.998157 31 C 8.198311 10.501424 11.170419 10.610947 11.573189 32 H 7.363267 6.775187 5.413730 4.591907 3.649086 33 H 7.431068 7.338195 2.795926 4.947730 4.610750 34 H 3.028967 2.592967 4.479249 2.431077 2.770420 35 H 6.227840 2.667840 4.489708 6.027972 6.348576 36 H 3.733838 5.600746 3.045915 3.327459 4.056866 37 H 2.444884 6.561067 8.092654 5.295592 6.158035 38 H 4.433517 8.121533 9.370284 7.233840 8.162748 39 H 6.778097 9.871998 11.070567 9.503972 10.454738 40 H 7.123520 8.859917 8.844312 9.051060 9.978518 41 H 4.920378 6.828977 6.574543 6.603311 7.519037 42 H 5.274109 6.507522 2.269135 3.353393 3.528550 43 H 4.706528 6.981758 3.839951 2.604761 2.718469 6 7 8 9 10 6 N 0.000000 7 N 2.252670 0.000000 8 N 2.186831 1.353980 0.000000 9 N 8.185488 6.612914 6.150438 0.000000 10 N 15.680285 14.230237 13.682143 7.619080 0.000000 11 C 1.354971 1.321059 2.089909 7.807874 15.405233 12 C 1.323716 2.199511 1.339601 7.199329 14.607004 13 C 3.609835 2.434206 1.453455 4.912173 12.372921 14 C 4.485304 2.862553 2.438372 3.779725 11.383449 15 C 4.929106 3.715277 3.283357 3.582846 10.935538 16 C 5.563388 4.204376 4.209092 3.977865 11.039478 17 C 6.175039 5.171524 5.157216 4.733202 11.190809 18 C 6.452107 5.845844 5.531316 4.978022 11.005716 19 C 5.703404 5.353979 4.766393 4.951283 11.251122 20 C 4.776435 4.248918 3.539706 4.469926 11.373971 21 C 5.782266 4.322282 3.759518 2.408211 9.954599 22 C 7.089408 5.386903 5.047343 1.301974 8.878266 23 C 9.200601 7.252865 7.185325 2.306763 7.768598 24 C 9.305076 7.561313 7.258143 1.376729 6.866278 25 C 10.630787 8.974056 8.587264 2.459338 5.390405 26 C 11.811037 10.036274 9.746882 3.737330 4.831661 27 C 13.043802 11.337786 10.983925 4.877090 3.508738 28 C 13.214780 11.683765 11.193916 5.074742 2.595449 29 C 12.179996 10.794612 10.208325 4.229533 3.510739 30 C 10.854197 9.421045 8.868100 2.845552 4.833577 31 C 14.572420 13.089547 12.564391 6.476712 1.159946 32 H 2.150789 2.100246 3.130596 8.555868 16.151107 33 H 2.151273 3.227606 2.128347 7.352648 14.535917 34 H 5.862762 4.181958 4.460146 4.096817 11.165583 35 H 7.490513 6.927630 6.614091 5.402123 10.700130 36 H 6.029144 4.869962 4.033812 2.571797 9.729385 37 H 10.061404 8.031641 8.078072 3.349973 7.732838 38 H 11.857222 9.953149 9.791575 4.091859 5.632512 39 H 13.954572 12.176259 11.883119 5.839323 3.490835 40 H 12.493093 11.266550 10.585701 4.861832 3.494640 41 H 10.076343 8.794619 8.148140 2.479362 5.649597 42 H 3.931415 3.306432 2.068525 4.960864 12.161034 43 H 4.152071 2.807338 2.086020 5.137526 12.491671 11 12 13 14 15 11 C 0.000000 12 C 2.092448 0.000000 13 C 3.481744 2.534958 0.000000 14 C 4.053842 3.620595 1.517103 0.000000 15 C 4.647441 4.134225 2.689027 1.571818 0.000000 16 C 5.041839 5.063114 3.895952 2.593089 1.479436 17 C 5.782129 5.777726 4.995625 3.830491 2.449658 18 C 6.357028 5.923179 5.313458 4.375608 2.813063 19 C 5.836537 5.010321 4.520946 3.899121 2.435992 20 C 4.875469 3.930841 3.186249 2.689068 1.468533 21 C 5.472766 4.798267 2.596285 1.468846 1.586411 22 C 6.608564 6.182824 3.885621 2.621083 2.680482 23 C 8.508174 8.414204 6.089341 4.794593 4.887058 24 C 8.794797 8.386322 6.047206 4.836262 4.716305 25 C 10.192426 9.657190 7.330779 6.190978 5.943130 26 C 11.283254 10.875123 8.497098 7.335324 7.183080 27 C 12.573177 12.067880 9.706521 8.586499 8.349948 28 C 12.876604 12.176380 9.898862 8.853355 8.470444 29 C 11.941990 11.109731 8.925093 7.939642 7.456553 30 C 10.578495 9.806559 7.596952 6.570012 6.126721 31 C 14.271883 13.512688 11.260114 10.248382 9.825155 32 H 1.080276 3.136757 4.464250 4.868015 5.409897 33 H 3.150615 1.079650 2.872802 4.074230 4.455042 34 H 5.107985 5.471058 4.161365 2.761340 2.219737 35 H 7.416521 6.973859 6.352336 5.377618 3.809255 36 H 5.944937 4.893183 2.753658 2.177820 2.213324 37 H 9.282549 9.337757 7.031783 5.735095 5.864330 38 H 11.220170 10.988604 8.584830 7.390448 7.380724 39 H 13.427327 13.003700 10.612618 9.478353 9.298952 40 H 12.362813 11.388890 9.317342 8.418865 7.836302 41 H 9.899500 9.001051 6.900511 5.948433 5.398621 42 H 4.143581 2.663535 1.086499 2.175785 2.902312 43 H 3.911430 3.164379 1.093032 2.121624 3.561167 16 17 18 19 20 16 C 0.000000 17 C 1.346002 0.000000 18 C 2.414177 1.448539 0.000000 19 C 2.777458 2.383830 1.351370 0.000000 20 C 2.438840 2.727198 2.349516 1.338003 0.000000 21 C 2.638484 3.725856 4.047941 3.633487 2.644088 22 C 3.094455 4.119258 4.624234 4.565629 3.856100 23 C 4.741346 5.571185 6.288224 6.599526 6.119986 24 C 4.806365 5.507297 5.914763 6.106607 5.718833 25 C 6.039692 6.550843 6.762250 6.980226 6.759320 26 C 7.154676 7.665996 7.987369 8.302194 8.086978 27 C 8.342037 8.739488 8.924324 9.242286 9.131697 28 C 8.572812 8.850673 8.806507 9.045754 9.044710 29 C 7.677140 7.914482 7.720813 7.856902 7.887217 30 C 6.369893 6.713914 6.621823 6.733831 6.657141 31 C 9.928677 10.129224 9.998842 10.242292 10.316724 32 H 5.561827 6.227255 6.929527 6.565093 5.710459 33 H 5.556480 6.184683 6.087272 4.998507 3.969151 34 H 1.082072 2.112385 3.399670 3.859373 3.427682 35 H 3.310703 2.184949 1.088447 2.160375 3.329057 36 H 3.476911 4.376665 4.360244 3.685505 2.709888 37 H 5.570738 6.346261 7.150852 7.567757 7.130664 38 H 7.255725 7.859440 8.362772 8.730142 8.432161 39 H 9.226202 9.633792 9.890030 10.258656 10.139547 40 H 8.136479 8.270285 7.889041 7.949197 8.076120 41 H 5.780182 6.085686 5.838159 5.823883 5.767594 42 H 4.304053 5.246167 5.267877 4.266196 2.962003 43 H 4.684787 5.884758 6.297282 5.554019 4.220998 21 22 23 24 25 21 C 0.000000 22 C 1.477036 0.000000 23 C 3.888492 2.423168 0.000000 24 C 3.611631 2.217071 1.367498 0.000000 25 C 4.863651 3.588866 2.539995 1.476019 0.000000 26 C 6.093504 4.721649 3.029314 2.508716 1.400566 27 C 7.279146 5.974496 4.410964 3.780173 2.422235 28 C 7.450378 6.309833 5.210428 4.270845 2.794957 29 C 6.490745 5.521865 4.951287 3.765658 2.422229 30 C 5.130814 4.136588 3.768543 2.485969 1.399608 31 C 8.828572 7.727977 6.621944 5.706334 4.230461 32 H 6.295536 7.319436 9.049585 9.455455 10.881278 33 H 5.021393 6.472498 8.806546 8.618737 9.795055 34 H 2.964487 3.079589 4.315685 4.685333 6.011848 35 H 4.883182 5.265068 6.677284 6.215066 6.868767 36 H 1.085101 2.129022 4.478366 3.910411 4.948174 37 H 4.930880 3.481960 1.080111 2.211890 2.944966 38 H 6.289104 4.841472 2.738331 2.738646 2.162724 39 H 8.220189 6.865906 5.072008 4.653721 3.404702 40 H 6.950871 6.157083 5.890347 4.632719 3.404674 41 H 4.481633 3.743547 4.035299 2.678702 2.147327 42 H 2.754663 4.152029 6.486485 6.215567 7.366865 43 H 3.076497 4.115374 6.096233 6.151896 7.439347 26 27 28 29 30 26 C 0.000000 27 C 1.385748 0.000000 28 C 2.408157 1.399549 0.000000 29 C 2.788033 2.425326 1.398987 0.000000 30 C 2.412516 2.787757 2.408056 1.386416 0.000000 31 C 3.720441 2.454128 1.435504 2.454225 3.720907 32 H 11.914891 13.230609 13.601565 12.716319 11.343371 33 H 11.065685 12.190346 12.185150 11.050463 9.802585 34 H 6.982376 8.243105 8.647962 7.896355 6.570186 35 H 8.046245 8.860445 8.649506 7.574100 6.609697 36 H 6.252054 7.321326 7.321598 6.250556 4.962788 37 H 2.924587 4.255290 5.285310 5.306039 4.305735 38 H 1.084301 2.131246 3.384598 3.872173 3.401427 39 H 2.146859 1.083912 2.157226 3.407313 3.871655 40 H 3.872004 3.407466 2.156764 1.083976 2.147696 41 H 3.392207 3.871138 3.392322 2.144755 1.083411 42 H 8.610873 9.731466 9.774660 8.704566 7.437242 43 H 8.510360 9.735852 10.014612 9.128986 7.812644 31 32 33 34 35 31 C 0.000000 32 H 15.009486 0.000000 33 H 13.473678 4.166369 0.000000 34 H 10.035365 5.495116 6.105331 0.000000 35 H 9.751039 7.954704 7.085150 4.194575 0.000000 36 H 8.639418 6.865843 4.882314 3.973279 5.128720 37 H 6.625525 9.745833 9.783732 5.018170 7.479932 38 H 4.583352 11.783479 11.271840 6.922970 8.492826 39 H 2.675887 14.047998 13.162135 9.046653 9.813259 40 H 2.676283 13.178163 11.236411 8.478716 7.664906 41 H 4.596243 10.708613 8.931450 6.134540 5.858229 42 H 11.082442 5.192597 2.569999 4.780758 6.253020 43 H 11.377834 4.821833 3.509788 4.763028 7.319784 36 37 38 39 40 36 H 0.000000 37 H 5.550464 0.000000 38 H 6.590920 2.280916 0.000000 39 H 8.311072 4.708453 2.453842 0.000000 40 H 6.580435 6.323534 4.956117 4.302671 0.000000 41 H 4.183838 4.777650 4.295856 4.955037 2.475373 42 H 2.488403 7.492814 8.826348 10.687608 8.980877 43 H 3.216152 6.974231 8.517427 10.588716 9.583032 41 42 43 41 H 0.000000 42 H 6.641611 0.000000 43 H 7.211163 1.776006 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256564 0.0643795 0.0619818 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8578949638 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8237429259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-128776.chk" B after Tr= 0.003407 0.000627 -0.000662 Rot= 1.000000 -0.000042 0.000077 -0.000018 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 896 855. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2498 1745. Error on total polarization charges = 0.00982 SCF Done: E(RwB97XD) = -1754.31448774 A.U. after 11 cycles NFock= 11 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 0.000003096 0.000123213 0.000024127 2 9 0.000518408 0.000224708 0.000045433 3 9 0.000695850 0.000097163 -0.000095205 4 8 -0.000167729 0.000015397 0.000199923 5 1 0.000097286 -0.000001963 -0.000062845 6 7 -0.000026590 -0.000093417 0.000713647 7 7 0.000115735 -0.000141165 -0.000440161 8 7 -0.000045787 0.000410329 0.000587559 9 7 0.000113753 -0.000046728 -0.000327555 10 7 0.000022260 0.000074776 -0.000034059 11 6 -0.000185729 -0.000214151 -0.000368420 12 6 0.000153827 0.000274338 -0.000658816 13 6 0.000446498 -0.000132920 -0.000101463 14 6 -0.000178215 0.000208538 0.000099931 15 6 -0.000331198 -0.000117683 0.000104359 16 6 0.000559157 -0.000056377 0.000133982 17 6 -0.000991566 -0.000079308 -0.000291426 18 6 0.000120451 -0.000097132 0.000238532 19 6 0.000258326 -0.000233348 -0.000381612 20 6 -0.000863173 0.000121107 0.000278546 21 6 0.000156423 -0.000026992 -0.000244042 22 6 0.000067630 0.000334982 0.000063722 23 6 -0.000079524 -0.000237866 0.000114689 24 6 -0.000172501 -0.000170263 0.000070711 25 6 -0.000019942 -0.000277169 -0.000014634 26 6 -0.000099228 -0.000058874 0.000220490 27 6 0.000013555 -0.000326703 -0.000181991 28 6 0.000002098 0.000308238 0.000146614 29 6 0.000131437 -0.000085101 -0.000347553 30 6 -0.000008082 0.000560765 0.000216953 31 6 -0.000011420 -0.000255268 -0.000099360 32 1 -0.000004560 -0.000016096 0.000030825 33 1 -0.000025280 -0.000025035 0.000040074 34 1 -0.000032621 0.000030354 0.000124514 35 1 -0.000074027 -0.000017975 0.000038046 36 1 0.000030361 -0.000079659 -0.000019520 37 1 -0.000023934 0.000066993 0.000099466 38 1 0.000005614 0.000020267 0.000005899 39 1 -0.000000587 -0.000026491 -0.000007200 40 1 0.000006860 0.000045557 -0.000003275 41 1 -0.000020116 -0.000032520 0.000059805 42 1 0.000043506 -0.000083108 0.000003047 43 1 -0.000200321 0.000016586 0.000018246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991566 RMS 0.000241678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689180 RMS 0.000123705 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= -1.08D-05 DEPred=-1.34D-05 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3209D-02 Trust test= 8.08D-01 RLast= 2.77D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00964 0.01087 0.01093 0.01117 Eigenvalues --- 0.01446 0.01576 0.01612 0.01647 0.01657 Eigenvalues --- 0.01786 0.01791 0.01845 0.01997 0.02086 Eigenvalues --- 0.02102 0.02104 0.02124 0.02153 0.02158 Eigenvalues --- 0.02187 0.02187 0.02212 0.02214 0.02217 Eigenvalues --- 0.02247 0.02369 0.02382 0.02462 0.02502 Eigenvalues --- 0.02523 0.02546 0.02566 0.02725 0.02926 Eigenvalues --- 0.03559 0.04613 0.05140 0.05628 0.06091 Eigenvalues --- 0.06578 0.09160 0.09214 0.10752 0.12474 Eigenvalues --- 0.12857 0.15704 0.15833 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16126 Eigenvalues --- 0.16369 0.17518 0.17935 0.20470 0.20919 Eigenvalues --- 0.21879 0.22305 0.22926 0.23219 0.23293 Eigenvalues --- 0.23775 0.24075 0.24257 0.24528 0.24664 Eigenvalues --- 0.24884 0.24976 0.24999 0.25543 0.26171 Eigenvalues --- 0.28843 0.29855 0.30525 0.30804 0.32162 Eigenvalues --- 0.32853 0.33302 0.33734 0.34611 0.34945 Eigenvalues --- 0.34991 0.35113 0.35209 0.35321 0.35391 Eigenvalues --- 0.35409 0.35438 0.35441 0.35690 0.35758 Eigenvalues --- 0.35911 0.35928 0.36120 0.37924 0.40359 Eigenvalues --- 0.41197 0.41951 0.42532 0.45727 0.46167 Eigenvalues --- 0.46776 0.46859 0.47963 0.49044 0.49108 Eigenvalues --- 0.49970 0.50466 0.51357 0.52481 0.54015 Eigenvalues --- 0.54644 0.56674 0.57006 0.57890 0.61515 Eigenvalues --- 0.63573 0.64692 1.28380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.36504714D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26002 0.04444 -0.10909 -0.35581 -0.01514 RFO-DIIS coefs: 0.05211 0.12347 Iteration 1 RMS(Cart)= 0.00358345 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29179 0.00008 -0.00027 0.00025 -0.00002 3.29177 R2 3.23937 0.00003 0.00069 -0.00042 0.00027 3.23964 R3 2.53981 -0.00056 -0.00113 0.00024 -0.00089 2.53892 R4 2.54846 0.00069 0.00139 -0.00017 0.00121 2.54968 R5 1.84790 0.00008 0.00191 -0.00124 0.00068 1.84858 R6 2.60012 -0.00001 -0.00053 0.00018 -0.00035 2.59977 R7 2.56052 -0.00002 -0.00112 0.00071 -0.00041 2.56011 R8 2.50146 -0.00028 -0.00160 0.00077 -0.00083 2.50063 R9 2.55865 0.00048 0.00024 0.00034 0.00058 2.55923 R10 2.49644 -0.00008 0.00039 -0.00034 0.00005 2.49649 R11 2.53148 0.00028 0.00120 -0.00049 0.00071 2.53219 R12 2.74663 0.00009 -0.00090 0.00068 -0.00022 2.74641 R13 2.46037 -0.00020 -0.00064 0.00025 -0.00039 2.45998 R14 2.60164 0.00034 -0.00099 0.00107 0.00008 2.60172 R15 2.19198 -0.00001 -0.00041 0.00027 -0.00014 2.19184 R16 2.04143 -0.00001 0.00030 -0.00023 0.00007 2.04150 R17 2.04024 -0.00003 0.00040 -0.00032 0.00008 2.04032 R18 2.86691 0.00030 0.00004 0.00053 0.00057 2.86748 R19 2.05319 -0.00006 0.00036 -0.00032 0.00005 2.05323 R20 2.06553 -0.00012 0.00110 -0.00097 0.00013 2.06566 R21 2.97031 -0.00005 0.00088 -0.00022 0.00066 2.97096 R22 2.77572 -0.00015 0.00029 -0.00074 -0.00044 2.77528 R23 2.79573 -0.00021 -0.00006 -0.00061 -0.00066 2.79507 R24 2.77513 -0.00004 0.00036 -0.00063 -0.00028 2.77485 R25 2.99788 -0.00009 0.00094 -0.00026 0.00067 2.99856 R26 2.54358 0.00032 0.00026 0.00024 0.00050 2.54408 R27 2.04482 -0.00001 0.00020 -0.00017 0.00003 2.04485 R28 2.73734 -0.00005 -0.00081 0.00008 -0.00073 2.73661 R29 2.55372 0.00010 -0.00011 0.00053 0.00042 2.55414 R30 2.05687 0.00006 0.00043 -0.00015 0.00028 2.05715 R31 2.52846 -0.00029 -0.00024 0.00023 -0.00001 2.52845 R32 2.79119 0.00003 -0.00017 0.00016 -0.00001 2.79118 R33 2.05054 -0.00005 0.00057 -0.00047 0.00010 2.05064 R34 2.58420 -0.00007 0.00006 -0.00009 -0.00004 2.58416 R35 2.04111 0.00001 0.00040 -0.00026 0.00015 2.04126 R36 2.78927 -0.00006 -0.00017 0.00002 -0.00015 2.78912 R37 2.64669 0.00007 -0.00066 0.00054 -0.00013 2.64656 R38 2.64488 0.00037 -0.00073 0.00098 0.00025 2.64513 R39 2.61868 -0.00028 0.00024 -0.00052 -0.00028 2.61840 R40 2.04903 -0.00002 0.00072 -0.00052 0.00020 2.04923 R41 2.64477 0.00025 -0.00060 0.00074 0.00014 2.64490 R42 2.04830 0.00001 0.00048 -0.00030 0.00018 2.04847 R43 2.64370 0.00014 -0.00046 0.00049 0.00002 2.64373 R44 2.71271 -0.00019 0.00073 -0.00077 -0.00004 2.71267 R45 2.61995 -0.00033 0.00035 -0.00066 -0.00031 2.61964 R46 2.04842 0.00005 0.00042 -0.00020 0.00022 2.04863 R47 2.04735 -0.00007 0.00043 -0.00041 0.00002 2.04737 A1 1.55387 0.00021 -0.00115 0.00127 0.00012 1.55399 A2 1.86479 -0.00008 0.00054 -0.00103 -0.00049 1.86430 A3 1.79289 0.00044 -0.00006 0.00090 0.00084 1.79374 A4 1.79325 0.00021 -0.00038 0.00075 0.00036 1.79362 A5 1.91088 -0.00025 -0.00083 0.00027 -0.00056 1.91033 A6 2.09781 0.00014 -0.00001 -0.00004 -0.00005 2.09776 A7 2.27426 0.00011 0.00085 -0.00020 0.00064 2.27490 A8 1.94934 0.00004 0.00032 -0.00012 0.00019 1.94954 A9 2.00110 -0.00029 0.00064 -0.00116 -0.00052 2.00058 A10 2.15842 0.00018 -0.00084 0.00106 0.00022 2.15864 A11 2.12367 0.00011 0.00020 0.00010 0.00030 2.12397 A12 1.92662 -0.00011 0.00063 -0.00076 -0.00013 1.92649 A13 2.21217 0.00010 -0.00119 0.00111 -0.00009 2.21208 A14 2.14439 0.00001 0.00056 -0.00034 0.00022 2.14461 A15 1.92546 0.00016 0.00026 -0.00003 0.00023 1.92570 A16 1.88822 -0.00011 -0.00055 0.00054 -0.00001 1.88821 A17 1.90567 0.00007 -0.00075 0.00079 0.00004 1.90571 A18 1.96034 -0.00002 -0.00068 0.00059 -0.00009 1.96025 A19 1.87866 -0.00014 0.00053 -0.00114 -0.00061 1.87805 A20 1.90496 0.00004 0.00119 -0.00075 0.00044 1.90540 A21 1.97783 0.00005 -0.00161 0.00099 -0.00060 1.97723 A22 2.00654 -0.00014 0.00180 -0.00165 0.00015 2.00668 A23 2.00773 -0.00010 0.00003 -0.00017 -0.00013 2.00760 A24 2.11242 0.00012 0.00016 0.00010 0.00026 2.11268 A25 2.10823 0.00003 0.00049 0.00005 0.00054 2.10878 A26 2.03081 -0.00001 -0.00131 0.00023 -0.00107 2.02974 A27 2.17006 -0.00004 0.00008 -0.00064 -0.00056 2.16949 A28 1.94854 0.00005 0.00133 -0.00017 0.00115 1.94969 A29 2.07219 -0.00005 0.00020 -0.00017 0.00003 2.07222 A30 2.09148 0.00004 -0.00103 0.00102 -0.00001 2.09147 A31 2.09702 0.00006 -0.00077 0.00064 -0.00012 2.09690 A32 2.08245 -0.00003 0.00102 -0.00069 0.00032 2.08277 A33 2.10357 -0.00003 -0.00026 0.00006 -0.00021 2.10337 A34 2.10787 0.00018 -0.00009 0.00045 0.00035 2.10823 A35 2.07454 0.00004 -0.00038 0.00028 -0.00009 2.07445 A36 2.08510 -0.00022 0.00014 -0.00042 -0.00029 2.08481 A37 2.03654 0.00006 0.00211 -0.00055 0.00158 2.03811 A38 2.06331 -0.00008 -0.00105 0.00018 -0.00085 2.06246 A39 2.16884 0.00003 -0.00134 0.00078 -0.00053 2.16831 A40 2.12521 0.00002 -0.00148 0.00013 -0.00137 2.12384 A41 2.06328 -0.00015 -0.00045 -0.00047 -0.00089 2.06239 A42 2.11381 0.00013 -0.00049 0.00022 -0.00025 2.11357 A43 2.10096 0.00002 0.00097 0.00028 0.00126 2.10222 A44 2.19357 -0.00005 0.00031 -0.00065 -0.00034 2.19322 A45 2.02827 -0.00002 0.00138 -0.00118 0.00020 2.02847 A46 2.13012 -0.00013 0.00024 -0.00066 -0.00042 2.12970 A47 1.92826 0.00009 -0.00108 0.00114 0.00005 1.92831 A48 1.94566 0.00006 -0.00083 0.00106 0.00023 1.94589 A49 1.99259 -0.00014 0.00081 -0.00091 -0.00010 1.99249 A50 2.19620 -0.00013 0.00023 -0.00050 -0.00027 2.19593 A51 2.09429 0.00028 -0.00103 0.00140 0.00037 2.09466 A52 1.93221 -0.00021 0.00086 -0.00110 -0.00024 1.93197 A53 2.10089 0.00023 0.00022 0.00057 0.00079 2.10168 A54 2.25003 -0.00002 -0.00110 0.00054 -0.00056 2.24947 A55 1.99673 0.00010 -0.00082 0.00086 0.00004 1.99676 A56 2.07806 0.00006 -0.00044 0.00043 -0.00000 2.07806 A57 2.20835 -0.00016 0.00126 -0.00129 -0.00002 2.20833 A58 2.11863 -0.00014 0.00107 -0.00109 -0.00002 2.11861 A59 2.08788 0.00004 -0.00044 0.00039 -0.00005 2.08783 A60 2.07667 0.00010 -0.00062 0.00070 0.00007 2.07674 A61 2.10769 -0.00004 0.00039 -0.00040 -0.00001 2.10768 A62 2.10257 0.00002 -0.00084 0.00064 -0.00020 2.10237 A63 2.07287 0.00002 0.00044 -0.00023 0.00021 2.07308 A64 2.08868 -0.00004 0.00082 -0.00065 0.00017 2.08884 A65 2.09894 -0.00000 0.00077 -0.00057 0.00020 2.09914 A66 2.09555 0.00004 -0.00159 0.00122 -0.00037 2.09518 A67 2.09686 0.00009 -0.00174 0.00140 -0.00034 2.09652 A68 2.09275 -0.00011 0.00069 -0.00063 0.00006 2.09281 A69 2.09357 0.00002 0.00105 -0.00077 0.00028 2.09385 A70 2.08840 -0.00003 0.00137 -0.00100 0.00037 2.08877 A71 2.09554 0.00003 -0.00168 0.00122 -0.00046 2.09508 A72 2.09924 0.00000 0.00031 -0.00021 0.00009 2.09934 A73 2.10805 -0.00008 -0.00022 -0.00004 -0.00026 2.10779 A74 2.07998 0.00005 -0.00115 0.00094 -0.00021 2.07976 A75 2.09516 0.00003 0.00137 -0.00090 0.00047 2.09563 A76 3.13948 0.00019 -0.00090 0.00143 0.00053 3.14001 A77 3.14159 -0.00000 0.00002 -0.00027 -0.00025 3.14134 D1 0.00708 -0.00003 -0.00125 -0.00004 -0.00128 0.00580 D2 3.13327 -0.00003 -0.00030 -0.00126 -0.00156 3.13170 D3 -0.00814 0.00002 0.00126 0.00003 0.00129 -0.00685 D4 3.12355 0.00001 -0.00061 0.00086 0.00025 3.12380 D5 -0.86242 0.00001 -0.00263 0.00165 -0.00099 -0.86340 D6 1.66974 0.00009 -0.00205 0.00089 -0.00117 1.66857 D7 2.89442 0.00002 -0.00133 0.00039 -0.00092 2.89350 D8 -0.00721 -0.00002 -0.00002 -0.00093 -0.00095 -0.00816 D9 3.13439 0.00001 0.00016 0.00027 0.00043 3.13482 D10 0.00640 0.00001 -0.00011 0.00022 0.00011 0.00651 D11 -3.13301 0.00000 0.00413 -0.00276 0.00137 -3.13164 D12 -0.00062 -0.00003 -0.00020 -0.00101 -0.00120 -0.00183 D13 3.12003 0.00001 0.00010 0.00050 0.00060 3.12063 D14 0.00496 0.00003 0.00013 0.00121 0.00135 0.00631 D15 -3.13664 -0.00000 -0.00004 0.00004 -0.00000 -3.13664 D16 -0.00386 0.00001 0.00020 0.00051 0.00071 -0.00315 D17 3.13564 0.00002 -0.00385 0.00336 -0.00049 3.13515 D18 -3.12173 -0.00003 -0.00012 -0.00120 -0.00132 -3.12305 D19 0.01778 -0.00003 -0.00417 0.00165 -0.00252 0.01526 D20 -0.81582 -0.00006 -0.00110 -0.00216 -0.00326 -0.81908 D21 -2.96650 -0.00007 -0.00006 -0.00323 -0.00329 -2.96980 D22 1.24540 -0.00010 -0.00075 -0.00309 -0.00384 1.24157 D23 2.29989 -0.00002 -0.00076 -0.00029 -0.00105 2.29884 D24 0.14921 -0.00003 0.00028 -0.00136 -0.00108 0.14813 D25 -1.92207 -0.00005 -0.00041 -0.00122 -0.00163 -1.92370 D26 -0.00391 0.00002 0.00085 0.00003 0.00089 -0.00302 D27 -3.13107 0.00003 -0.00004 0.00120 0.00116 -3.12991 D28 -0.00264 -0.00000 0.00015 -0.00001 0.00014 -0.00250 D29 -3.13452 -0.00003 0.00002 -0.00083 -0.00081 -3.13532 D30 1.17145 0.00010 0.00286 -0.00083 0.00203 1.17348 D31 -1.31963 0.00012 0.00167 0.00063 0.00229 -1.31734 D32 -2.62463 0.00005 0.00122 0.00045 0.00166 -2.62297 D33 -3.00364 0.00007 0.00188 0.00024 0.00213 -3.00152 D34 0.78846 0.00009 0.00069 0.00169 0.00239 0.79085 D35 -0.51654 0.00001 0.00025 0.00152 0.00176 -0.51478 D36 -0.90628 0.00001 0.00329 -0.00108 0.00222 -0.90407 D37 2.88582 0.00003 0.00210 0.00037 0.00248 2.88830 D38 1.58082 -0.00005 0.00166 0.00020 0.00185 1.58266 D39 -0.02570 0.00001 -0.00157 0.00089 -0.00067 -0.02637 D40 -2.58809 0.00000 -0.00216 0.00207 -0.00007 -2.58816 D41 2.45549 0.00006 -0.00151 0.00033 -0.00119 2.45430 D42 -0.10690 0.00005 -0.00210 0.00151 -0.00059 -0.10750 D43 0.07637 -0.00000 -0.00187 0.00126 -0.00061 0.07576 D44 2.67457 -0.00000 -0.00023 -0.00011 -0.00034 2.67422 D45 -2.40031 0.00001 0.00036 -0.00044 -0.00009 -2.40040 D46 0.19788 0.00001 0.00200 -0.00181 0.00018 0.19807 D47 -2.91257 0.00004 0.00361 0.00122 0.00482 -2.90775 D48 0.24700 0.00005 0.00448 0.00095 0.00543 0.25243 D49 -0.27878 0.00002 0.00384 0.00001 0.00384 -0.27494 D50 2.88079 0.00003 0.00471 -0.00026 0.00445 2.88524 D51 2.26722 0.00009 0.00426 0.00142 0.00567 2.27289 D52 -0.85639 0.00011 0.00513 0.00114 0.00628 -0.85011 D53 0.07515 -0.00006 -0.00480 -0.00245 -0.00725 0.06790 D54 3.10927 -0.00005 -0.00398 -0.00202 -0.00601 3.10325 D55 -2.51061 -0.00005 -0.00463 -0.00144 -0.00607 -2.51668 D56 0.52351 -0.00005 -0.00381 -0.00100 -0.00483 0.51868 D57 1.23396 -0.00009 -0.00554 -0.00240 -0.00794 1.22602 D58 -2.01510 -0.00009 -0.00472 -0.00197 -0.00671 -2.02181 D59 -0.22182 0.00001 -0.00219 0.00087 -0.00133 -0.22314 D60 -2.56095 -0.00005 0.00023 -0.00153 -0.00130 -2.56224 D61 2.27490 0.00009 -0.00088 0.00194 0.00105 2.27595 D62 -0.06423 0.00002 0.00154 -0.00045 0.00108 -0.06315 D63 3.13401 -0.00003 0.00123 -0.00208 -0.00084 3.13317 D64 -0.19903 0.00001 -0.00082 -0.00019 -0.00100 -0.20003 D65 -0.02578 -0.00004 0.00036 -0.00182 -0.00145 -0.02722 D66 2.92436 -0.00001 -0.00168 0.00008 -0.00161 2.92276 D67 -2.84322 0.00008 -0.00377 0.00297 -0.00079 -2.84401 D68 0.47263 0.00001 -0.00236 0.00044 -0.00190 0.47073 D69 0.48616 0.00003 -0.00179 0.00109 -0.00069 0.48547 D70 -2.48117 -0.00004 -0.00039 -0.00143 -0.00180 -2.48297 D71 -0.24668 -0.00014 0.00169 -0.00226 -0.00055 -0.24723 D72 2.70898 -0.00007 0.00024 0.00035 0.00062 2.70960 D73 2.76291 0.00009 0.00213 0.00255 0.00468 2.76760 D74 -0.26806 0.00010 0.00131 0.00215 0.00345 -0.26461 D75 -0.05878 0.00002 0.00363 -0.00111 0.00251 -0.05627 D76 3.06658 0.00001 0.00464 -0.00242 0.00221 3.06878 D77 1.27249 -0.00005 0.00402 -0.00166 0.00236 1.27485 D78 -1.88534 -0.00006 0.00503 -0.00298 0.00206 -1.88328 D79 -2.67851 0.00003 0.00148 0.00077 0.00225 -2.67626 D80 0.44685 0.00002 0.00249 -0.00054 0.00195 0.44880 D81 0.00793 -0.00002 -0.00108 -0.00002 -0.00111 0.00682 D82 3.13895 0.00001 -0.00095 0.00088 -0.00007 3.13888 D83 -3.12268 -0.00000 0.00098 -0.00094 0.00004 -3.12265 D84 0.00834 0.00002 0.00111 -0.00004 0.00107 0.00941 D85 -2.95686 0.00002 0.00068 0.00036 0.00104 -2.95581 D86 0.18509 0.00002 0.00081 0.00027 0.00108 0.18617 D87 0.19575 -0.00001 0.00055 -0.00059 -0.00004 0.19572 D88 -2.94549 -0.00001 0.00068 -0.00068 -0.00000 -2.94549 D89 -3.13260 0.00000 0.00040 -0.00024 0.00017 -3.13243 D90 0.02099 0.00000 0.00096 -0.00057 0.00039 0.02138 D91 0.00864 0.00000 0.00028 -0.00015 0.00013 0.00877 D92 -3.12095 0.00000 0.00083 -0.00048 0.00035 -3.12060 D93 3.13450 0.00000 -0.00048 0.00033 -0.00015 3.13436 D94 -0.00574 -0.00000 -0.00077 0.00037 -0.00040 -0.00614 D95 -0.00674 0.00000 -0.00036 0.00024 -0.00011 -0.00686 D96 3.13620 -0.00000 -0.00064 0.00028 -0.00037 3.13583 D97 -0.00471 -0.00000 0.00002 -0.00003 -0.00001 -0.00471 D98 -3.14016 -0.00000 0.00014 -0.00012 0.00002 -3.14014 D99 3.12508 -0.00000 -0.00053 0.00031 -0.00023 3.12486 D100 -0.01037 -0.00000 -0.00041 0.00022 -0.00019 -0.01057 D101 -0.00122 -0.00000 -0.00025 0.00011 -0.00014 -0.00136 D102 -3.13947 -0.00000 -0.00011 -0.00005 -0.00017 -3.13963 D103 3.13425 -0.00000 -0.00036 0.00019 -0.00017 3.13408 D104 -0.00400 -0.00000 -0.00022 0.00003 -0.00020 -0.00419 D105 0.00309 0.00000 0.00018 -0.00002 0.00016 0.00324 D106 -3.14012 0.00000 0.00026 -0.00015 0.00011 -3.14000 D107 3.14133 0.00001 0.00003 0.00015 0.00019 3.14152 D108 -0.00187 0.00000 0.00012 0.00002 0.00014 -0.00173 D109 0.00095 -0.00000 0.00013 -0.00016 -0.00003 0.00092 D110 3.14119 0.00000 0.00042 -0.00020 0.00022 3.14141 D111 -3.13903 -0.00000 0.00004 -0.00003 0.00001 -3.13901 D112 0.00121 0.00001 0.00033 -0.00007 0.00027 0.00147 Item Value Threshold Converged? Maximum Force 0.000689 0.000002 NO RMS Force 0.000124 0.000001 NO Maximum Displacement 0.026045 0.000006 NO RMS Displacement 0.003583 0.000004 NO Predicted change in Energy=-8.594446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718097 5.244512 7.304335 2 9 0 -1.102550 8.021388 3.927702 3 9 0 3.912439 9.705215 4.006910 4 8 0 3.119279 5.631503 4.846321 5 1 0 3.282301 5.419852 3.905283 6 7 0 5.249701 7.466862 0.927800 7 7 0 4.352173 6.053297 2.433911 8 7 0 4.967373 7.083404 3.062003 9 7 0 2.062021 7.506346 8.466666 10 7 0 -0.531262 9.411641 15.372714 11 6 0 4.545811 6.332287 1.157223 12 6 0 5.492004 7.912990 2.149815 13 6 0 4.958888 7.164639 4.513044 14 6 0 3.559774 6.919315 5.046726 15 6 0 2.447039 8.025131 4.943317 16 6 0 1.084410 7.554592 4.612360 17 6 0 0.136712 8.435505 4.240479 18 6 0 0.379018 9.853744 4.404883 19 6 0 1.667462 10.260031 4.364399 20 6 0 2.681369 9.392441 4.461952 21 6 0 3.112651 7.540945 6.299914 22 6 0 2.331445 6.873893 7.361220 23 6 0 1.060180 5.468264 8.871519 24 6 0 1.340933 6.722335 9.338939 25 6 0 0.940036 7.283689 10.643760 26 6 0 0.403302 6.473745 11.652373 27 6 0 0.021232 7.016277 12.868748 28 6 0 0.178134 8.388468 13.095493 29 6 0 0.719730 9.207338 12.098837 30 6 0 1.096284 8.653595 10.885052 31 6 0 -0.213821 8.955279 14.354742 32 1 0 4.166456 5.693648 0.372807 33 1 0 6.027937 8.812059 2.414740 34 1 0 0.854486 6.500011 4.689229 35 1 0 -0.452789 10.484936 4.712670 36 1 0 3.754095 8.316268 6.706094 37 1 0 0.502199 4.675918 9.348648 38 1 0 0.289868 5.406375 11.498121 39 1 0 -0.392083 6.381775 13.644404 40 1 0 0.842028 10.269766 12.276442 41 1 0 1.516227 9.281868 10.108698 42 1 0 5.345131 8.138683 4.800424 43 1 0 5.609279 6.386166 4.920283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.202763 0.000000 3 F 5.965402 5.290715 0.000000 4 O 2.855680 4.937535 4.234246 0.000000 5 H 3.745802 5.098569 4.332637 0.978225 0.000000 6 N 7.620451 7.046844 4.034775 4.823074 4.114161 7 N 5.595849 5.988221 4.000524 2.741835 1.926348 8 N 5.651257 6.202678 2.979870 2.950807 2.513563 9 N 2.566163 5.557155 5.305515 4.211856 5.162244 10 N 9.355390 11.543287 12.207135 11.765238 12.727121 11 C 6.853190 6.514031 4.460776 4.016907 3.159246 12 C 6.923311 6.830869 3.025871 4.255132 3.765660 13 C 4.688382 6.149608 2.793878 2.417797 2.494915 14 C 3.360587 4.919761 2.994466 1.375739 1.904803 15 C 3.719893 3.692028 2.418044 2.488126 2.926202 16 C 3.603438 2.338685 3.604094 2.809573 3.144487 17 C 4.697918 1.343538 3.990342 4.138258 4.370498 18 C 5.607583 2.404221 3.558863 5.052842 5.323350 19 C 5.813881 3.588202 2.339987 4.874760 5.123068 20 C 5.119800 4.059958 1.349230 3.805806 4.056164 21 C 2.868318 4.860672 3.252935 2.399780 3.203447 22 C 1.741929 4.989802 4.665546 2.913577 3.868057 23 C 1.714346 5.969688 7.053478 4.524240 5.440924 24 C 2.542799 6.077799 6.628782 4.953387 5.915234 25 C 3.989408 7.058455 7.664642 6.410079 7.373409 26 C 4.705862 8.020807 9.011634 7.376195 8.331670 27 C 6.081216 9.067273 10.045100 8.710615 9.670927 28 C 6.767087 9.264087 9.913688 9.181505 10.144383 29 C 6.299840 8.455450 8.713240 8.434656 9.383291 30 C 4.982974 7.323885 7.506362 7.049242 7.997058 31 C 8.198191 10.506434 11.165395 10.609764 11.572091 32 H 7.364936 6.768905 5.418847 4.594864 3.651724 33 H 7.430360 7.331989 2.794291 4.948617 4.611649 34 H 3.026695 2.593164 4.482183 2.430693 2.770487 35 H 6.236306 2.665977 4.490131 6.027714 6.344907 36 H 3.733479 5.602983 3.039710 3.327116 4.056643 37 H 2.445592 6.569174 8.090594 5.294638 6.157322 38 H 4.433270 8.129476 9.365965 7.232060 8.161251 39 H 6.778104 9.879645 11.065959 9.502570 10.453557 40 H 7.123378 8.862170 8.839191 9.050196 9.977619 41 H 4.919903 6.830192 6.569084 6.602086 7.517748 42 H 5.272682 6.507534 2.266339 3.352980 3.528256 43 H 4.704081 6.979099 3.837916 2.602900 2.716398 6 7 8 9 10 6 N 0.000000 7 N 2.252131 0.000000 8 N 2.186680 1.354286 0.000000 9 N 8.185192 6.614400 6.150637 0.000000 10 N 15.679835 14.231621 13.682444 7.618974 0.000000 11 C 1.354753 1.321085 2.090474 7.808687 15.405820 12 C 1.323277 2.199633 1.339977 7.199497 14.607215 13 C 3.609693 2.434333 1.453338 4.913220 12.374296 14 C 4.485667 2.864382 2.438726 3.779400 11.383070 15 C 4.928586 3.716825 3.283029 3.582090 10.934578 16 C 5.561774 4.204498 4.207497 3.976648 11.038308 17 C 6.168854 5.168047 5.152889 4.736118 11.194896 18 C 6.442892 5.840727 5.525497 4.984061 11.014417 19 C 5.696001 5.350800 4.761995 4.956516 11.257760 20 C 4.774349 4.249049 3.537983 4.469752 11.373922 21 C 5.782048 4.323828 3.759442 2.408285 9.954562 22 C 7.089198 5.388422 5.047304 1.301767 8.878023 23 C 9.200497 7.254121 7.185075 2.306810 7.768427 24 C 9.304840 7.562711 7.258193 1.376772 6.866143 25 C 10.630458 8.975419 8.587350 2.459301 5.390353 26 C 11.810602 10.037450 9.746635 3.737157 4.831726 27 C 13.043241 11.338880 10.983672 4.876813 3.508969 28 C 13.214496 11.685246 11.194237 5.074762 2.595353 29 C 12.179571 10.795990 10.208718 4.229395 3.510697 30 C 10.853850 9.422534 8.868536 2.845596 4.833492 31 C 14.572173 13.091066 12.564817 6.476750 1.159872 32 H 2.150750 2.100474 3.131241 8.557166 16.152066 33 H 2.150859 3.227897 2.128847 7.352495 14.535875 34 H 5.865241 4.185669 4.461395 4.091441 11.159514 35 H 7.480134 6.922415 6.608576 5.411909 10.714227 36 H 6.028848 4.871373 4.033781 2.572684 9.730079 37 H 10.061750 8.033247 8.078098 3.349964 7.732043 38 H 11.856527 9.953931 9.790790 4.091470 5.632840 39 H 13.954180 12.177480 11.882898 5.839200 3.490919 40 H 12.493018 11.268324 10.586654 4.862022 3.494167 41 H 10.075810 8.795943 8.148592 2.479241 5.649683 42 H 3.931624 3.306839 2.068434 4.961854 12.162472 43 H 4.151761 2.805916 2.085999 5.139521 12.494521 11 12 13 14 15 11 C 0.000000 12 C 2.092641 0.000000 13 C 3.482094 2.535565 0.000000 14 C 4.055257 3.621187 1.517406 0.000000 15 C 4.648127 4.133769 2.689790 1.572165 0.000000 16 C 5.041161 5.061567 3.895319 2.592234 1.479087 17 C 5.776690 5.772612 4.994274 3.829650 2.449489 18 C 6.349026 5.915613 5.312080 4.374934 2.812552 19 C 5.830784 5.004008 4.520733 3.899589 2.436732 20 C 4.874621 3.928666 3.186346 2.688849 1.468387 21 C 5.473763 4.798235 2.596749 1.468613 1.586767 22 C 6.609564 6.182847 3.885884 2.620637 2.680479 23 C 8.509202 8.414217 6.088835 4.794013 4.887915 24 C 8.795673 8.386451 6.047685 4.835819 4.716168 25 C 10.193192 9.657304 7.331509 6.190523 5.942713 26 C 11.283997 10.874968 8.497101 7.334604 7.182972 27 C 12.573762 12.067682 9.706711 8.585727 8.349537 28 C 12.877375 12.176665 9.900091 8.853053 8.469824 29 C 11.942518 11.110039 8.926776 7.939343 7.455379 30 C 10.579148 9.806896 7.598631 6.569822 6.125661 31 C 14.272656 13.513069 11.261542 10.248137 9.824473 32 H 1.080314 3.136928 4.464675 4.869892 5.411264 33 H 3.150764 1.079691 2.873976 4.074513 4.453739 34 H 5.111661 5.472815 4.161596 2.760834 2.219634 35 H 7.407544 6.965895 6.352202 5.378281 3.809572 36 H 5.945836 4.893121 2.754495 2.177782 2.213716 37 H 9.284062 9.338093 7.031278 5.734817 5.865711 38 H 11.220720 10.988001 8.583854 7.389302 7.380835 39 H 13.428140 13.003564 10.612611 9.477668 9.298932 40 H 12.363607 11.389698 9.319908 8.419053 7.835123 41 H 9.899865 9.001358 6.902602 5.948218 5.396939 42 H 4.144261 2.664252 1.086523 2.176010 2.903834 43 H 3.910817 3.165508 1.093102 2.121487 3.561811 16 17 18 19 20 16 C 0.000000 17 C 1.346267 0.000000 18 C 2.413861 1.448151 0.000000 19 C 2.778638 2.384836 1.351590 0.000000 20 C 2.439383 2.727647 2.348804 1.337997 0.000000 21 C 2.638520 3.727965 4.051288 3.637061 2.644266 22 C 3.094299 4.122441 4.629408 4.570311 3.856331 23 C 4.742762 5.577083 6.296607 6.606357 6.121413 24 C 4.806143 5.511751 5.922493 6.112934 5.719374 25 C 6.039207 6.555457 6.770784 6.986997 6.759721 26 C 7.154993 7.671751 7.996944 8.309551 8.087678 27 C 8.341946 8.744974 8.933994 9.249646 9.132179 28 C 8.572062 8.855237 8.815560 9.052782 9.045009 29 C 7.675409 7.917666 7.728574 7.863071 7.886971 30 C 6.368251 6.717046 6.629286 6.739867 6.656922 31 C 9.927806 10.133674 10.007916 10.249320 10.317002 32 H 5.562008 6.222179 6.921613 6.559697 5.710312 33 H 5.554207 6.179129 6.079150 4.991145 3.965783 34 H 1.082088 2.112514 3.399183 3.860594 3.428601 35 H 3.310582 2.184180 1.088595 2.160403 3.328566 36 H 3.477224 4.379376 4.364694 3.689957 2.710177 37 H 5.572985 6.353068 7.160019 7.575149 7.132613 38 H 7.256711 7.865905 8.372639 8.737605 8.433012 39 H 9.226774 9.640085 9.900400 10.266503 10.140397 40 H 8.134437 8.272768 7.896132 7.954990 8.075836 41 H 5.777515 6.087314 5.844125 5.828949 5.766760 42 H 4.304680 5.246834 5.268792 4.267960 2.963461 43 H 4.683426 5.883104 6.296457 5.554615 4.221423 21 22 23 24 25 21 C 0.000000 22 C 1.477028 0.000000 23 C 3.888675 2.423409 0.000000 24 C 3.611756 2.217083 1.367480 0.000000 25 C 4.863685 3.588735 2.539890 1.475938 0.000000 26 C 6.093300 4.721424 3.029131 2.508571 1.400498 27 C 7.278854 5.974129 4.410624 3.779889 2.422041 28 C 7.450475 6.309721 5.210332 4.270808 2.795001 29 C 6.490797 5.521558 4.950977 3.765391 2.422026 30 C 5.131005 4.136466 3.768548 2.485977 1.399742 31 C 8.828703 7.727865 6.621789 5.706275 4.230483 32 H 6.297112 7.321077 9.051401 9.456919 10.882577 33 H 5.020876 6.472110 8.806223 8.618555 9.794867 34 H 2.962627 3.075831 4.312582 4.680371 6.006489 35 H 4.888638 5.273179 6.689701 6.227116 6.882279 36 H 1.085153 2.129217 4.478545 3.910990 4.948773 37 H 4.931289 3.482399 1.080188 2.211649 2.944399 38 H 6.288550 4.841033 2.737929 2.738350 2.162629 39 H 8.219998 6.865725 5.071884 4.653639 3.404682 40 H 6.951336 6.157087 5.890290 4.632719 3.404689 41 H 4.481765 3.743201 4.035117 2.678518 2.147325 42 H 2.754946 4.152068 6.485811 6.215928 7.367526 43 H 3.077344 4.115853 6.095006 6.152748 7.440803 26 27 28 29 30 26 C 0.000000 27 C 1.385599 0.000000 28 C 2.408207 1.399621 0.000000 29 C 2.787829 2.425162 1.398999 0.000000 30 C 2.412624 2.787758 2.408182 1.386253 0.000000 31 C 3.720437 2.454212 1.435482 2.454416 3.721039 32 H 11.916313 13.231809 13.602777 12.717143 11.344362 33 H 11.065175 12.189816 12.185160 11.050567 9.802678 34 H 6.977796 8.238044 8.642280 7.889872 6.563888 35 H 8.061143 8.875691 8.664004 7.586997 6.622065 36 H 6.252070 7.321376 7.322372 6.251644 4.964014 37 H 2.923887 4.254376 5.284591 5.305151 4.305275 38 H 1.084408 2.131330 3.384814 3.872075 3.401559 39 H 2.146924 1.084004 2.157144 3.407157 3.871747 40 H 3.871914 3.407304 2.156590 1.084090 2.147701 41 H 3.392210 3.871148 3.392581 2.144905 1.083423 42 H 8.610627 9.731472 9.775911 8.706503 7.439122 43 H 8.510634 9.736601 10.017016 9.132269 7.815806 31 32 33 34 35 31 C 0.000000 32 H 15.010649 0.000000 33 H 13.473815 4.166424 0.000000 34 H 10.029544 5.500079 6.106018 0.000000 35 H 9.765577 7.945331 7.076638 4.193941 0.000000 36 H 8.640284 6.867219 4.881791 3.971682 5.135634 37 H 6.624696 9.748245 9.783686 5.016135 7.493262 38 H 4.583525 11.784867 11.270845 6.919238 8.507977 39 H 2.675683 14.049523 13.161622 9.042294 9.829318 40 H 2.676196 13.179120 11.237069 8.472131 7.676816 41 H 4.596587 10.709184 8.931586 6.127583 5.868690 42 H 11.083942 5.193387 2.571215 4.781579 6.255276 43 H 11.380590 4.820878 3.512546 4.761764 7.320634 36 37 38 39 40 36 H 0.000000 37 H 5.550681 0.000000 38 H 6.590286 2.280107 0.000000 39 H 8.311029 4.707782 2.454178 0.000000 40 H 6.582178 6.322863 4.956131 4.302421 0.000000 41 H 4.185469 4.777102 4.295800 4.955139 2.475803 42 H 2.488877 7.492067 8.824984 10.687298 8.983890 43 H 3.218092 6.972634 8.516107 10.588987 9.587601 41 42 43 41 H 0.000000 42 H 6.644181 0.000000 43 H 7.215109 1.776360 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256672 0.0643743 0.0619719 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8004838661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.7663354905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-128776.chk" B after Tr= -0.000125 0.001843 -0.001301 Rot= 1.000000 -0.000045 0.000049 0.000064 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2304 1549. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2508 1732. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31449711 A.U. after 11 cycles NFock= 11 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 0.000023573 -0.000030464 0.000129520 2 9 0.000237620 0.000076288 0.000006805 3 9 0.000335272 0.000044211 -0.000000695 4 8 -0.000152554 -0.000089189 -0.000323263 5 1 0.000046047 -0.000011843 0.000255680 6 7 -0.000004524 0.000098781 0.000167095 7 7 -0.000075308 -0.000038425 -0.000184677 8 7 0.000037445 0.000234314 0.000122488 9 7 0.000127338 0.000080395 -0.000119043 10 7 -0.000026469 0.000123587 0.000134836 11 6 -0.000046389 -0.000347492 -0.000075165 12 6 0.000019522 0.000265069 -0.000154710 13 6 0.000359579 -0.000061500 -0.000009305 14 6 0.000111818 0.000221919 0.000124220 15 6 -0.000331145 -0.000125149 0.000193295 16 6 0.000404023 0.000098160 0.000101201 17 6 -0.000534917 -0.000052809 -0.000233114 18 6 -0.000081899 -0.000018495 0.000233127 19 6 0.000281693 -0.000103231 -0.000358263 20 6 -0.000477392 0.000003879 0.000148698 21 6 0.000108231 0.000038531 -0.000258014 22 6 0.000014545 0.000222945 -0.000053807 23 6 -0.000158870 -0.000163037 0.000032855 24 6 -0.000050942 -0.000182312 0.000058878 25 6 -0.000014286 -0.000136526 -0.000030789 26 6 -0.000072974 -0.000192666 0.000122275 27 6 -0.000067646 -0.000264800 0.000056532 28 6 0.000017078 0.000158449 0.000047687 29 6 0.000102668 0.000168140 -0.000174961 30 6 0.000008449 0.000349071 0.000120687 31 6 0.000048986 -0.000273619 -0.000290930 32 1 -0.000008973 0.000005126 0.000065736 33 1 -0.000007396 -0.000080342 0.000060375 34 1 -0.000008068 0.000038604 0.000083054 35 1 -0.000012538 -0.000041718 0.000033651 36 1 -0.000003107 -0.000078794 -0.000059556 37 1 0.000013250 0.000071983 0.000010112 38 1 -0.000005780 0.000093024 0.000037504 39 1 0.000024236 -0.000017083 -0.000069013 40 1 0.000011245 -0.000018190 -0.000041578 41 1 -0.000040183 -0.000009497 0.000086772 42 1 0.000053445 -0.000133853 0.000004758 43 1 -0.000204703 0.000078557 -0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534917 RMS 0.000157120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317059 RMS 0.000084901 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= -9.37D-06 DEPred=-8.59D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6073D-02 Trust test= 1.09D+00 RLast= 2.54D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00247 0.00867 0.01032 0.01090 0.01115 Eigenvalues --- 0.01446 0.01558 0.01587 0.01612 0.01667 Eigenvalues --- 0.01787 0.01817 0.01834 0.01999 0.02071 Eigenvalues --- 0.02101 0.02105 0.02131 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02213 0.02217 Eigenvalues --- 0.02251 0.02362 0.02386 0.02442 0.02471 Eigenvalues --- 0.02504 0.02556 0.02679 0.02700 0.02877 Eigenvalues --- 0.03868 0.04639 0.05193 0.05615 0.05898 Eigenvalues --- 0.06601 0.09175 0.09182 0.10826 0.12396 Eigenvalues --- 0.12916 0.15736 0.15861 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16319 Eigenvalues --- 0.16639 0.17573 0.17957 0.20514 0.20970 Eigenvalues --- 0.22020 0.22862 0.23004 0.23208 0.23358 Eigenvalues --- 0.23805 0.24237 0.24425 0.24622 0.24814 Eigenvalues --- 0.24890 0.24999 0.25050 0.25503 0.26303 Eigenvalues --- 0.28788 0.30043 0.30600 0.30808 0.31214 Eigenvalues --- 0.32920 0.33433 0.34046 0.34617 0.34966 Eigenvalues --- 0.35055 0.35125 0.35195 0.35316 0.35390 Eigenvalues --- 0.35416 0.35435 0.35530 0.35693 0.35804 Eigenvalues --- 0.35916 0.35960 0.36686 0.38196 0.40101 Eigenvalues --- 0.41387 0.42022 0.42546 0.45820 0.46542 Eigenvalues --- 0.46751 0.47878 0.47970 0.48813 0.49218 Eigenvalues --- 0.50314 0.50831 0.52207 0.52755 0.54046 Eigenvalues --- 0.54798 0.56633 0.57712 0.58533 0.61720 Eigenvalues --- 0.63136 0.65823 1.29506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.81068745D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06512 -0.54877 -0.22045 -0.45699 -0.03473 RFO-DIIS coefs: 0.10979 0.09461 -0.00856 Iteration 1 RMS(Cart)= 0.00661185 RMS(Int)= 0.00001778 Iteration 2 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29177 0.00013 -0.00018 0.00034 0.00016 3.29193 R2 3.23964 -0.00005 0.00071 -0.00052 0.00019 3.23984 R3 2.53892 -0.00024 -0.00177 0.00067 -0.00110 2.53781 R4 2.54968 0.00032 0.00241 -0.00078 0.00163 2.55131 R5 1.84858 -0.00024 0.00177 -0.00122 0.00054 1.84912 R6 2.59977 0.00014 -0.00076 0.00042 -0.00035 2.59942 R7 2.56011 0.00019 -0.00100 0.00073 -0.00026 2.55985 R8 2.50063 -0.00000 -0.00171 0.00077 -0.00094 2.49969 R9 2.55923 0.00020 0.00128 -0.00063 0.00065 2.55988 R10 2.49649 -0.00012 0.00019 -0.00021 -0.00002 2.49647 R11 2.53219 0.00004 0.00142 -0.00061 0.00082 2.53301 R12 2.74641 -0.00001 -0.00099 0.00056 -0.00043 2.74598 R13 2.45998 -0.00000 -0.00088 0.00047 -0.00040 2.45958 R14 2.60172 0.00029 -0.00018 0.00040 0.00022 2.60194 R15 2.19184 0.00017 -0.00040 0.00031 -0.00008 2.19176 R16 2.04150 -0.00005 0.00032 -0.00032 0.00001 2.04150 R17 2.04032 -0.00006 0.00035 -0.00034 0.00001 2.04033 R18 2.86748 0.00011 0.00057 0.00013 0.00070 2.86819 R19 2.05323 -0.00010 0.00017 -0.00031 -0.00014 2.05309 R20 2.06566 -0.00018 0.00068 -0.00073 -0.00005 2.06561 R21 2.97096 0.00002 0.00108 0.00081 0.00189 2.97285 R22 2.77528 -0.00012 -0.00048 -0.00046 -0.00093 2.77434 R23 2.79507 -0.00022 -0.00097 -0.00052 -0.00149 2.79357 R24 2.77485 -0.00007 -0.00010 -0.00057 -0.00068 2.77417 R25 2.99856 -0.00009 0.00154 -0.00046 0.00107 2.99963 R26 2.54408 0.00018 0.00084 -0.00010 0.00075 2.54482 R27 2.04485 -0.00003 0.00018 -0.00019 -0.00001 2.04484 R28 2.73661 -0.00001 -0.00146 0.00011 -0.00134 2.73527 R29 2.55414 0.00018 0.00050 0.00060 0.00110 2.55524 R30 2.05715 -0.00001 0.00061 -0.00027 0.00034 2.05748 R31 2.52845 -0.00015 -0.00015 0.00046 0.00030 2.52875 R32 2.79118 0.00007 -0.00005 0.00013 0.00009 2.79127 R33 2.05064 -0.00008 0.00040 -0.00038 0.00002 2.05066 R34 2.58416 -0.00003 -0.00009 0.00009 -0.00001 2.58415 R35 2.04126 -0.00006 0.00044 -0.00037 0.00007 2.04133 R36 2.78912 -0.00000 -0.00035 0.00022 -0.00013 2.78899 R37 2.64656 0.00013 -0.00049 0.00046 -0.00003 2.64653 R38 2.64513 0.00029 0.00012 0.00036 0.00047 2.64560 R39 2.61840 -0.00016 -0.00038 0.00001 -0.00037 2.61804 R40 2.04923 -0.00010 0.00064 -0.00055 0.00009 2.04932 R41 2.64490 0.00020 -0.00000 0.00028 0.00028 2.64518 R42 2.04847 -0.00005 0.00048 -0.00036 0.00012 2.04859 R43 2.64373 0.00014 -0.00016 0.00028 0.00013 2.64385 R44 2.71267 -0.00020 0.00024 -0.00048 -0.00023 2.71243 R45 2.61964 -0.00022 -0.00037 -0.00009 -0.00046 2.61918 R46 2.04863 -0.00002 0.00052 -0.00033 0.00019 2.04882 R47 2.04737 -0.00008 0.00021 -0.00027 -0.00006 2.04731 A1 1.55399 0.00016 -0.00005 0.00023 0.00018 1.55417 A2 1.86430 0.00005 -0.00020 0.00016 -0.00004 1.86426 A3 1.79374 0.00014 0.00218 -0.00128 0.00091 1.79464 A4 1.79362 0.00007 0.00094 -0.00069 0.00025 1.79387 A5 1.91033 0.00000 -0.00114 0.00071 -0.00043 1.90990 A6 2.09776 -0.00009 -0.00016 -0.00037 -0.00053 2.09723 A7 2.27490 0.00009 0.00134 -0.00035 0.00099 2.27589 A8 1.94954 -0.00003 0.00056 -0.00044 0.00012 1.94966 A9 2.00058 -0.00012 -0.00146 0.00099 -0.00048 2.00010 A10 2.15864 0.00011 0.00047 -0.00014 0.00033 2.15897 A11 2.12397 0.00001 0.00099 -0.00084 0.00015 2.12412 A12 1.92649 -0.00010 -0.00053 0.00028 -0.00025 1.92624 A13 2.21208 0.00013 -0.00026 0.00041 0.00015 2.21222 A14 2.14461 -0.00003 0.00079 -0.00068 0.00010 2.14471 A15 1.92570 -0.00016 -0.00069 0.00004 -0.00065 1.92505 A16 1.88821 0.00002 0.00009 0.00036 0.00044 1.88865 A17 1.90571 0.00014 -0.00011 0.00038 0.00027 1.90598 A18 1.96025 0.00009 -0.00011 0.00062 0.00051 1.96076 A19 1.87805 -0.00006 -0.00046 -0.00067 -0.00113 1.87692 A20 1.90540 -0.00003 0.00130 -0.00074 0.00057 1.90596 A21 1.97723 -0.00001 -0.00180 0.00070 -0.00110 1.97613 A22 2.00668 -0.00012 0.00002 -0.00036 -0.00035 2.00634 A23 2.00760 -0.00003 0.00084 -0.00048 0.00036 2.00796 A24 2.11268 0.00013 0.00089 -0.00023 0.00065 2.11333 A25 2.10878 0.00004 0.00084 0.00012 0.00096 2.10974 A26 2.02974 0.00004 -0.00221 0.00039 -0.00181 2.02793 A27 2.16949 -0.00005 -0.00070 -0.00012 -0.00082 2.16868 A28 1.94969 -0.00001 0.00219 -0.00047 0.00171 1.95140 A29 2.07222 0.00001 -0.00012 0.00027 0.00015 2.07237 A30 2.09147 0.00004 -0.00013 0.00041 0.00028 2.09175 A31 2.09690 0.00012 -0.00058 0.00062 0.00004 2.09694 A32 2.08277 -0.00007 0.00092 -0.00057 0.00035 2.08311 A33 2.10337 -0.00005 -0.00036 -0.00004 -0.00040 2.10297 A34 2.10823 0.00008 0.00064 -0.00032 0.00031 2.10854 A35 2.07445 0.00007 -0.00028 0.00028 0.00000 2.07445 A36 2.08481 -0.00016 -0.00047 -0.00000 -0.00047 2.08434 A37 2.03811 -0.00001 0.00317 -0.00055 0.00263 2.04074 A38 2.06246 -0.00002 -0.00157 0.00021 -0.00136 2.06110 A39 2.16831 0.00004 -0.00119 0.00029 -0.00091 2.16740 A40 2.12384 -0.00001 -0.00264 -0.00019 -0.00284 2.12100 A41 2.06239 -0.00011 -0.00121 -0.00025 -0.00145 2.06094 A42 2.11357 0.00006 -0.00068 -0.00028 -0.00094 2.11263 A43 2.10222 0.00006 0.00206 0.00059 0.00264 2.10486 A44 2.19322 -0.00002 -0.00024 -0.00018 -0.00042 2.19280 A45 2.02847 -0.00005 0.00087 -0.00080 0.00007 2.02853 A46 2.12970 -0.00012 -0.00065 -0.00021 -0.00086 2.12884 A47 1.92831 0.00006 -0.00018 0.00002 -0.00016 1.92815 A48 1.94589 0.00005 -0.00009 0.00060 0.00052 1.94640 A49 1.99249 -0.00011 -0.00008 -0.00006 -0.00013 1.99236 A50 2.19593 -0.00007 -0.00006 -0.00039 -0.00045 2.19548 A51 2.09466 0.00018 0.00013 0.00044 0.00057 2.09523 A52 1.93197 -0.00011 -0.00021 -0.00009 -0.00030 1.93167 A53 2.10168 0.00010 0.00144 -0.00048 0.00097 2.10265 A54 2.24947 0.00000 -0.00124 0.00057 -0.00068 2.24880 A55 1.99676 0.00009 -0.00022 0.00035 0.00013 1.99689 A56 2.07806 0.00005 -0.00014 0.00018 0.00005 2.07811 A57 2.20833 -0.00014 0.00037 -0.00054 -0.00017 2.20815 A58 2.11861 -0.00012 0.00032 -0.00047 -0.00015 2.11846 A59 2.08783 0.00004 -0.00023 0.00020 -0.00002 2.08781 A60 2.07674 0.00008 -0.00009 0.00027 0.00018 2.07691 A61 2.10768 -0.00004 0.00011 -0.00018 -0.00007 2.10761 A62 2.10237 0.00005 -0.00065 0.00053 -0.00012 2.10225 A63 2.07308 -0.00001 0.00053 -0.00035 0.00018 2.07326 A64 2.08884 -0.00008 0.00059 -0.00053 0.00006 2.08891 A65 2.09914 -0.00002 0.00059 -0.00043 0.00016 2.09930 A66 2.09518 0.00010 -0.00118 0.00096 -0.00022 2.09496 A67 2.09652 0.00016 -0.00121 0.00108 -0.00013 2.09639 A68 2.09281 -0.00011 0.00040 -0.00046 -0.00006 2.09275 A69 2.09385 -0.00004 0.00081 -0.00062 0.00019 2.09404 A70 2.08877 -0.00009 0.00111 -0.00087 0.00023 2.08900 A71 2.09508 0.00009 -0.00136 0.00103 -0.00033 2.09474 A72 2.09934 0.00001 0.00025 -0.00015 0.00010 2.09944 A73 2.10779 -0.00002 -0.00051 0.00023 -0.00028 2.10751 A74 2.07976 0.00006 -0.00074 0.00060 -0.00013 2.07963 A75 2.09563 -0.00004 0.00125 -0.00084 0.00041 2.09604 A76 3.14001 0.00014 -0.00145 0.00135 -0.00010 3.13991 A77 3.14134 0.00001 -0.00021 0.00058 0.00037 3.14170 D1 0.00580 0.00004 -0.00083 0.00064 -0.00019 0.00561 D2 3.13170 0.00002 -0.00123 0.00017 -0.00106 3.13064 D3 -0.00685 -0.00004 0.00071 -0.00053 0.00018 -0.00667 D4 3.12380 -0.00001 -0.00034 -0.00008 -0.00042 3.12338 D5 -0.86340 0.00006 -0.00190 0.00207 0.00016 -0.86324 D6 1.66857 0.00010 -0.00285 0.00213 -0.00071 1.66786 D7 2.89350 0.00003 -0.00203 0.00152 -0.00050 2.89300 D8 -0.00816 0.00004 -0.00052 0.00117 0.00065 -0.00750 D9 3.13482 -0.00001 0.00068 -0.00074 -0.00006 3.13476 D10 0.00651 -0.00001 -0.00022 -0.00028 -0.00050 0.00601 D11 -3.13164 -0.00004 0.00375 -0.00310 0.00065 -3.13099 D12 -0.00183 0.00004 -0.00109 0.00127 0.00018 -0.00165 D13 3.12063 0.00004 0.00108 0.00074 0.00181 3.12244 D14 0.00631 -0.00005 0.00100 -0.00153 -0.00053 0.00578 D15 -3.13664 0.00000 -0.00018 0.00035 0.00017 -3.13647 D16 -0.00315 -0.00002 0.00086 -0.00064 0.00022 -0.00293 D17 3.13515 0.00001 -0.00293 0.00205 -0.00088 3.13428 D18 -3.12305 -0.00002 -0.00157 -0.00004 -0.00161 -3.12466 D19 0.01526 0.00001 -0.00536 0.00266 -0.00271 0.01255 D20 -0.81908 -0.00000 -0.00439 0.00093 -0.00346 -0.82254 D21 -2.96980 -0.00003 -0.00387 -0.00010 -0.00397 -2.97377 D22 1.24157 -0.00008 -0.00542 0.00036 -0.00506 1.23651 D23 2.29884 -0.00000 -0.00174 0.00028 -0.00146 2.29738 D24 0.14813 -0.00003 -0.00122 -0.00075 -0.00197 0.14615 D25 -1.92370 -0.00008 -0.00277 -0.00028 -0.00306 -1.92676 D26 -0.00302 -0.00003 0.00070 -0.00055 0.00015 -0.00287 D27 -3.12991 -0.00001 0.00108 -0.00010 0.00097 -3.12894 D28 -0.00250 -0.00001 -0.00013 0.00013 -0.00001 -0.00250 D29 -3.13532 -0.00000 -0.00117 0.00063 -0.00054 -3.13586 D30 1.17348 0.00004 0.00408 -0.00038 0.00370 1.17719 D31 -1.31734 0.00009 0.00551 -0.00043 0.00509 -1.31225 D32 -2.62297 0.00004 0.00414 -0.00002 0.00412 -2.61885 D33 -3.00152 0.00001 0.00363 0.00052 0.00416 -2.99736 D34 0.79085 0.00006 0.00506 0.00047 0.00554 0.79639 D35 -0.51478 0.00001 0.00370 0.00088 0.00457 -0.51021 D36 -0.90407 -0.00000 0.00488 -0.00046 0.00442 -0.89965 D37 2.88830 0.00005 0.00631 -0.00051 0.00580 2.89410 D38 1.58266 -0.00000 0.00494 -0.00010 0.00484 1.58750 D39 -0.02637 0.00003 0.00023 -0.00056 -0.00033 -0.02670 D40 -2.58816 0.00007 0.00100 -0.00003 0.00098 -2.58718 D41 2.45430 0.00002 -0.00184 -0.00015 -0.00198 2.45231 D42 -0.10750 0.00006 -0.00106 0.00039 -0.00068 -0.10817 D43 0.07576 0.00003 -0.00050 0.00041 -0.00008 0.07568 D44 2.67422 0.00002 0.00070 -0.00027 0.00043 2.67466 D45 -2.40040 0.00002 0.00036 -0.00037 -0.00001 -2.40040 D46 0.19807 0.00001 0.00156 -0.00105 0.00051 0.19858 D47 -2.90775 0.00005 0.00817 0.00071 0.00886 -2.89889 D48 0.25243 0.00005 0.00954 -0.00003 0.00952 0.26195 D49 -0.27494 0.00000 0.00676 0.00031 0.00705 -0.26788 D50 2.88524 0.00001 0.00813 -0.00043 0.00771 2.89295 D51 2.27289 0.00007 0.00976 0.00076 0.01051 2.28340 D52 -0.85011 0.00007 0.01113 0.00003 0.01116 -0.83895 D53 0.06790 -0.00004 -0.01206 -0.00133 -0.01340 0.05450 D54 3.10325 -0.00004 -0.01005 -0.00069 -0.01076 3.09250 D55 -2.51668 -0.00003 -0.01011 -0.00105 -0.01117 -2.52785 D56 0.51868 -0.00003 -0.00810 -0.00041 -0.00853 0.51015 D57 1.22602 -0.00008 -0.01316 -0.00146 -0.01462 1.21140 D58 -2.02181 -0.00008 -0.01115 -0.00082 -0.01198 -2.03379 D59 -0.22314 0.00000 -0.00297 0.00019 -0.00278 -0.22593 D60 -2.56224 -0.00003 -0.00190 -0.00057 -0.00246 -2.56470 D61 2.27595 0.00005 0.00106 0.00037 0.00143 2.27737 D62 -0.06315 0.00002 0.00214 -0.00039 0.00175 -0.06140 D63 3.13317 -0.00002 -0.00117 -0.00013 -0.00128 3.13190 D64 -0.20003 -0.00001 -0.00186 -0.00036 -0.00221 -0.20224 D65 -0.02722 -0.00002 -0.00255 0.00061 -0.00193 -0.02916 D66 2.92276 -0.00001 -0.00324 0.00038 -0.00286 2.91990 D67 -2.84401 0.00005 -0.00179 0.00008 -0.00169 -2.84570 D68 0.47073 0.00000 -0.00411 0.00034 -0.00376 0.46697 D69 0.48547 0.00004 -0.00121 0.00037 -0.00081 0.48466 D70 -2.48297 -0.00001 -0.00354 0.00064 -0.00289 -2.48586 D71 -0.24723 -0.00012 -0.00054 -0.00060 -0.00113 -0.24836 D72 2.70960 -0.00008 0.00194 -0.00090 0.00106 2.71066 D73 2.76760 0.00007 0.00752 0.00122 0.00873 2.77632 D74 -0.26461 0.00008 0.00548 0.00056 0.00603 -0.25858 D75 -0.05627 -0.00000 0.00550 -0.00080 0.00470 -0.05157 D76 3.06878 -0.00002 0.00508 -0.00130 0.00378 3.07256 D77 1.27485 -0.00001 0.00523 -0.00032 0.00491 1.27976 D78 -1.88328 -0.00003 0.00481 -0.00082 0.00399 -1.87929 D79 -2.67626 0.00003 0.00410 0.00021 0.00431 -2.67195 D80 0.44880 0.00001 0.00367 -0.00029 0.00338 0.45218 D81 0.00682 0.00004 -0.00049 0.00035 -0.00014 0.00668 D82 3.13888 0.00003 0.00063 -0.00019 0.00044 3.13932 D83 -3.12265 0.00001 0.00065 -0.00014 0.00051 -3.12214 D84 0.00941 0.00000 0.00177 -0.00068 0.00109 0.01049 D85 -2.95581 -0.00000 0.00139 -0.00010 0.00129 -2.95452 D86 0.18617 0.00000 0.00165 -0.00035 0.00130 0.18747 D87 0.19572 0.00000 0.00022 0.00047 0.00068 0.19640 D88 -2.94549 0.00001 0.00048 0.00021 0.00070 -2.94479 D89 -3.13243 -0.00000 0.00051 -0.00035 0.00016 -3.13227 D90 0.02138 -0.00000 0.00103 -0.00065 0.00038 0.02176 D91 0.00877 -0.00000 0.00025 -0.00010 0.00015 0.00892 D92 -3.12060 -0.00000 0.00076 -0.00040 0.00037 -3.12023 D93 3.13436 0.00000 -0.00052 0.00039 -0.00014 3.13422 D94 -0.00614 0.00000 -0.00106 0.00069 -0.00037 -0.00651 D95 -0.00686 0.00000 -0.00026 0.00014 -0.00012 -0.00698 D96 3.13583 0.00000 -0.00080 0.00044 -0.00036 3.13547 D97 -0.00471 0.00000 0.00004 -0.00005 -0.00001 -0.00473 D98 -3.14014 -0.00000 0.00008 -0.00007 0.00002 -3.14012 D99 3.12486 0.00000 -0.00048 0.00025 -0.00023 3.12463 D100 -0.01057 0.00000 -0.00043 0.00023 -0.00020 -0.01076 D101 -0.00136 0.00000 -0.00031 0.00016 -0.00015 -0.00151 D102 -3.13963 -0.00000 -0.00035 0.00011 -0.00023 -3.13987 D103 3.13408 0.00000 -0.00036 0.00017 -0.00018 3.13390 D104 -0.00419 -0.00000 -0.00039 0.00013 -0.00026 -0.00446 D105 0.00324 0.00000 0.00030 -0.00012 0.00018 0.00342 D106 -3.14000 -0.00000 0.00027 -0.00016 0.00011 -3.13989 D107 3.14152 0.00000 0.00034 -0.00008 0.00026 -3.14141 D108 -0.00173 0.00000 0.00030 -0.00011 0.00019 -0.00154 D109 0.00092 -0.00000 -0.00001 -0.00003 -0.00004 0.00088 D110 3.14141 -0.00000 0.00053 -0.00033 0.00019 -3.14158 D111 -3.13901 0.00000 0.00003 0.00001 0.00003 -3.13898 D112 0.00147 0.00000 0.00057 -0.00030 0.00027 0.00174 Item Value Threshold Converged? Maximum Force 0.000317 0.000002 NO RMS Force 0.000085 0.000001 NO Maximum Displacement 0.044147 0.000006 NO RMS Displacement 0.006609 0.000004 NO Predicted change in Energy=-8.007121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723924 5.242724 7.308109 2 9 0 -1.097319 8.020896 3.920365 3 9 0 3.921952 9.705301 4.022981 4 8 0 3.117580 5.631371 4.847916 5 1 0 3.279090 5.420210 3.906209 6 7 0 5.240729 7.472488 0.927711 7 7 0 4.345308 6.056378 2.431980 8 7 0 4.963289 7.084414 3.061473 9 7 0 2.062846 7.506255 8.468163 10 7 0 -0.536736 9.411556 15.371764 11 6 0 4.536471 6.337979 1.155503 12 6 0 5.486855 7.915621 2.149513 13 6 0 4.959458 7.160225 4.512599 14 6 0 3.560327 6.918144 5.048772 15 6 0 2.448322 8.026227 4.946573 16 6 0 1.086564 7.555485 4.615854 17 6 0 0.140909 8.435160 4.234532 18 6 0 0.384320 9.853351 4.391290 19 6 0 1.673036 10.261113 4.355028 20 6 0 2.685070 9.392529 4.464627 21 6 0 3.115711 7.539923 6.302201 22 6 0 2.334205 6.873392 7.363677 23 6 0 1.064716 5.466502 8.874857 24 6 0 1.342773 6.721667 9.340942 25 6 0 0.940586 7.283297 10.645168 26 6 0 0.406378 6.472789 11.654649 27 6 0 0.022873 7.015426 12.870304 28 6 0 0.175713 8.388455 13.095656 29 6 0 0.714992 9.207783 12.098024 30 6 0 1.093038 8.654156 10.884927 31 6 0 -0.218082 8.955301 14.354174 32 1 0 4.154488 5.701766 0.370387 33 1 0 6.023853 8.813907 2.414957 34 1 0 0.854273 6.502047 4.700767 35 1 0 -0.449558 10.486801 4.689308 36 1 0 3.758717 8.314227 6.707880 37 1 0 0.507543 4.674181 9.353049 38 1 0 0.296359 5.404862 11.501448 39 1 0 -0.388500 6.380636 13.646844 40 1 0 0.834155 10.270808 12.274786 41 1 0 1.511355 9.282546 10.107838 42 1 0 5.350735 8.131302 4.802910 43 1 0 5.606679 6.376797 4.915285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.210994 0.000000 3 F 5.961375 5.295360 0.000000 4 O 2.854098 4.933108 4.233726 0.000000 5 H 3.744725 5.090848 4.334619 0.978513 0.000000 6 N 7.619006 7.030476 4.037986 4.823430 4.114769 7 N 5.595563 5.974681 4.003143 2.743118 1.927403 8 N 5.649710 6.192388 2.979586 2.951161 2.513897 9 N 2.565963 5.561831 5.296388 4.211157 5.161614 10 N 9.354799 11.549143 12.196764 11.764149 12.725971 11 C 6.853070 6.497405 4.465302 4.018266 3.160647 12 C 6.922077 6.818970 3.026840 4.255895 3.766602 13 C 4.686189 6.146222 2.791694 2.417094 2.493792 14 C 3.359168 4.917625 2.991866 1.375556 1.904824 15 C 3.721491 3.691166 2.417415 2.488568 2.926407 16 C 3.606012 2.338730 3.607303 2.807328 3.141682 17 C 4.705790 1.342953 3.994283 4.134978 4.364161 18 C 5.617850 2.403106 3.559832 5.050181 5.316741 19 C 5.823014 3.589202 2.340257 4.874849 5.120077 20 C 5.121530 4.060057 1.350095 3.805296 4.055121 21 C 2.868108 4.863548 3.245571 2.399482 3.203225 22 C 1.742012 4.994849 4.658423 2.912961 3.867639 23 C 1.714447 5.978822 7.047830 4.523017 5.439950 24 C 2.542628 6.084792 6.620796 4.952369 5.914342 25 C 3.989175 7.065414 7.655587 6.409079 7.372467 26 C 4.705464 8.029750 9.002819 7.374972 8.330590 27 C 6.080630 9.075638 10.035605 8.709278 9.669678 28 C 6.766704 9.270473 9.903627 9.180486 10.143342 29 C 6.299438 8.459745 8.702783 8.433695 9.382225 30 C 4.982922 7.328288 7.496264 7.048510 7.996233 31 C 8.197661 10.512399 11.155085 10.608680 11.570957 32 H 7.365483 6.749977 5.424372 4.596564 3.653441 33 H 7.428707 7.321627 2.792546 4.949167 4.612455 34 H 3.023312 2.593192 4.486745 2.429462 2.771540 35 H 6.251598 2.662998 4.490527 6.027008 6.339275 36 H 3.732933 5.606904 3.028270 3.326896 4.056444 37 H 2.446344 6.579523 8.085789 5.293838 6.156793 38 H 4.432643 8.139950 9.357680 7.230497 8.159938 39 H 6.777665 9.889250 11.056769 9.501323 10.452446 40 H 7.123286 8.865046 8.828736 9.049685 9.976928 41 H 4.919738 6.832405 6.558596 6.601349 7.516830 42 H 5.270072 6.509107 2.264329 3.352411 3.527862 43 H 4.699736 6.973989 3.835812 2.599194 2.711266 6 7 8 9 10 6 N 0.000000 7 N 2.251660 0.000000 8 N 2.186439 1.354629 0.000000 9 N 8.182818 6.614173 6.150026 0.000000 10 N 15.677046 14.231289 13.682439 7.618904 0.000000 11 C 1.354613 1.321074 2.090946 7.807604 15.404102 12 C 1.322779 2.199932 1.340410 7.198386 14.606485 13 C 3.609438 2.434057 1.453110 4.914935 12.377322 14 C 4.484885 2.864688 2.438300 3.778963 11.382758 15 C 4.924978 3.715109 3.281108 3.580582 10.932261 16 C 5.555752 4.199529 4.203214 3.974398 11.034931 17 C 6.153858 5.156042 5.143534 4.741344 11.200468 18 C 6.422585 5.826262 5.513836 4.994718 11.027889 19 C 5.679029 5.340314 4.752943 4.965790 11.268243 20 C 4.767361 4.244755 3.533627 4.469171 11.373039 21 C 5.779740 4.323358 3.758105 2.408537 9.954916 22 C 7.087204 5.388291 5.046343 1.301553 8.877727 23 C 9.198923 7.254026 7.184145 2.307001 7.767747 24 C 9.302701 7.562511 7.257510 1.376890 6.865776 25 C 10.628076 8.975184 8.586858 2.459375 5.390053 26 C 11.808368 10.037240 9.745881 3.737062 4.831435 27 C 13.040723 11.338511 10.982971 4.876602 3.508832 28 C 13.211824 11.684952 11.194028 5.074765 2.595185 29 C 12.176594 10.795506 10.208623 4.229397 3.510800 30 C 10.851076 9.422209 8.868448 2.845866 4.833376 31 C 14.569395 13.090721 12.564709 6.476688 1.159827 32 H 2.150810 2.100554 3.131743 8.555999 16.149657 33 H 2.150486 3.228277 2.129302 7.351248 14.535383 34 H 5.866746 4.187283 4.462113 4.081955 11.147660 35 H 7.457551 6.907599 6.597348 5.429142 10.736787 36 H 6.026213 4.870861 4.032334 2.574373 9.732314 37 H 10.060810 8.033685 8.077550 3.350019 7.730341 38 H 11.854358 9.953578 9.789500 4.091106 5.632672 39 H 13.951944 12.177326 11.882216 5.839080 3.490530 40 H 12.490181 11.268117 10.587162 4.862388 3.494127 41 H 10.072700 8.795353 8.148552 2.479493 5.649800 42 H 3.932342 3.307190 2.068501 4.963363 12.165608 43 H 4.151531 2.803663 2.085975 5.143673 12.501570 11 12 13 14 15 11 C 0.000000 12 C 2.092902 0.000000 13 C 3.482111 2.536326 0.000000 14 C 4.055489 3.621074 1.517778 0.000000 15 C 4.645724 4.131399 2.691485 1.573164 0.000000 16 C 5.035693 5.057183 3.894380 2.590970 1.478296 17 C 5.761905 5.761629 4.992113 3.828413 2.449160 18 C 6.329969 5.900527 5.310322 4.374327 2.811908 19 C 5.816115 4.991077 4.521161 3.901101 2.438382 20 C 4.869113 3.923138 3.187212 2.688843 1.468026 21 C 5.472816 4.796696 2.597354 1.468119 1.587333 22 C 6.608938 6.181663 3.886242 2.619955 2.680382 23 C 8.508876 8.413308 6.088268 4.793147 4.888555 24 C 8.794790 8.385439 6.048606 4.835170 4.715358 25 C 10.192044 9.656322 7.333136 6.189994 5.941313 26 C 11.283080 10.873851 8.497763 7.333713 7.181991 27 C 12.572512 12.066517 9.707836 8.584836 8.348056 28 C 12.875866 12.175790 9.902608 8.852671 8.467794 29 C 11.940613 11.109151 8.930098 7.939164 7.452769 30 C 10.577504 9.806046 7.601816 6.569776 6.123328 31 C 14.270986 13.512253 11.264360 10.247774 9.822212 32 H 1.080318 3.137140 4.464639 4.870307 5.408844 33 H 3.150991 1.079697 2.875362 4.074293 4.451285 34 H 5.114137 5.474295 4.161868 2.759886 2.219130 35 H 7.386541 6.950002 6.352542 5.379935 3.810292 36 H 5.944690 4.891223 2.755496 2.177394 2.214109 37 H 9.284408 9.337634 7.030641 5.734253 5.866845 38 H 11.219975 10.986531 8.583112 7.387864 7.380305 39 H 13.427240 13.002485 10.613334 9.476761 9.297863 40 H 12.361745 11.389279 9.324452 8.419480 7.832394 41 H 9.897782 9.000446 6.906544 5.948346 5.393969 42 H 4.145191 2.665627 1.086448 2.176639 2.907865 43 H 3.909323 3.167307 1.093074 2.120951 3.563259 16 17 18 19 20 16 C 0.000000 17 C 1.346662 0.000000 18 C 2.413248 1.447442 0.000000 19 C 2.780720 2.386637 1.352174 0.000000 20 C 2.439840 2.728049 2.347591 1.338156 0.000000 21 C 2.638455 3.731776 4.057589 3.643854 2.644670 22 C 3.093928 4.128101 4.638673 4.578839 3.856637 23 C 4.743778 5.585603 6.309497 6.617189 6.122855 24 C 4.804930 5.518692 5.935076 6.123405 5.719590 25 C 6.037220 6.562204 6.784217 6.997837 6.759524 26 C 7.153986 7.679812 8.011558 8.321075 8.087875 27 C 8.340207 8.752493 8.948639 9.261071 9.131994 28 C 8.569162 8.861316 8.829237 9.063521 9.044319 29 C 7.671442 7.922186 7.740792 7.872823 7.885689 30 C 6.364621 6.721776 6.641361 6.749688 6.655826 31 C 9.924538 10.139358 10.021399 10.259843 10.316132 32 H 5.556296 6.205794 6.900542 6.543899 5.704711 33 H 5.550171 6.169549 6.065531 4.978744 3.960231 34 H 1.082081 2.112626 3.398215 3.862704 3.429645 35 H 3.310239 2.182820 1.088773 2.160575 3.327733 36 H 3.477451 4.384132 4.372876 3.698153 2.710652 37 H 5.574781 6.362279 7.173425 7.586329 7.134500 38 H 7.256791 7.874957 8.387559 8.749270 8.433521 39 H 9.225772 9.648470 9.915760 10.278418 10.140584 40 H 8.129941 8.276224 7.907347 7.964068 8.074394 41 H 5.772787 6.090313 5.854481 5.837684 5.765026 42 H 4.306937 5.249540 5.272585 4.273425 2.968316 43 H 4.680855 5.880045 6.295556 5.556559 4.222977 21 22 23 24 25 21 C 0.000000 22 C 1.477074 0.000000 23 C 3.888986 2.423758 0.000000 24 C 3.612035 2.217100 1.367475 0.000000 25 C 4.863989 3.588646 2.539715 1.475869 0.000000 26 C 6.093272 4.721169 3.028740 2.508389 1.400483 27 C 7.278786 5.973723 4.410011 3.779528 2.421814 28 C 7.450815 6.309524 5.209922 4.270608 2.794870 29 C 6.491285 5.521347 4.950585 3.765154 2.421844 30 C 5.131677 4.136523 3.768596 2.486116 1.399993 31 C 8.829028 7.727584 6.621193 5.705952 4.230228 32 H 6.296371 7.320672 9.051411 9.456045 10.881247 33 H 5.019063 6.470621 8.805025 8.617381 9.793812 34 H 2.959033 3.069069 4.305771 4.670984 5.996141 35 H 4.898639 5.287562 6.709340 6.247110 6.904144 36 H 1.085163 2.129627 4.479170 3.912294 4.950446 37 H 4.931804 3.482932 1.080223 2.211324 2.943566 38 H 6.288037 4.840511 2.737363 2.738019 2.162583 39 H 8.219929 6.865430 5.071424 4.653430 3.404604 40 H 6.952339 6.157238 5.890164 4.632768 3.404733 41 H 4.482585 3.743197 4.035085 2.678554 2.147439 42 H 2.755527 4.152026 6.484741 6.216474 7.368887 43 H 3.079175 4.117076 6.093954 6.155182 7.444846 26 27 28 29 30 26 C 0.000000 27 C 1.385405 0.000000 28 C 2.408212 1.399769 0.000000 29 C 2.787833 2.425258 1.399068 0.000000 30 C 2.412951 2.787904 2.408196 1.386011 0.000000 31 C 3.720249 2.454189 1.435359 2.454503 3.720940 32 H 11.915426 13.230414 13.600788 12.714549 11.342162 33 H 11.063850 12.188543 12.184380 11.049929 9.801983 34 H 6.968353 8.227765 8.630941 7.877805 6.552284 35 H 8.084608 8.899569 8.686812 7.607966 6.642582 36 H 6.252967 7.322492 7.324419 6.254307 4.966802 37 H 2.922770 4.252930 5.283280 5.303910 4.304608 38 H 1.084455 2.131309 3.384949 3.872126 3.401868 39 H 2.146897 1.084067 2.157193 3.407242 3.871955 40 H 3.872017 3.407394 2.156532 1.084190 2.147625 41 H 3.392393 3.871257 3.392698 2.144907 1.083389 42 H 8.610671 9.732119 9.778375 8.710201 7.442599 43 H 8.513012 9.740075 10.023006 9.139739 7.822784 31 32 33 34 35 31 C 0.000000 32 H 15.008369 0.000000 33 H 13.473183 4.166559 0.000000 34 H 10.017817 5.503095 6.106896 0.000000 35 H 9.788192 7.921293 7.062315 4.192657 0.000000 36 H 8.642437 6.866251 4.879520 3.968411 5.148231 37 H 6.623124 9.749069 9.782849 5.010493 7.513525 38 H 4.583482 11.784474 11.268989 6.911176 8.531574 39 H 2.675492 14.048627 13.160334 9.032803 9.854023 40 H 2.676120 13.176322 11.237071 8.459889 7.696366 41 H 4.596674 10.706357 8.930996 6.115500 5.886924 42 H 11.086809 5.194316 2.573201 4.783625 6.261364 43 H 11.387236 4.818778 3.516416 4.758893 7.322650 36 37 38 39 40 36 H 0.000000 37 H 5.551304 0.000000 38 H 6.590191 2.279060 0.000000 39 H 8.311884 4.706545 2.454362 0.000000 40 H 6.585721 6.321824 4.956280 4.302426 0.000000 41 H 4.189032 4.776439 4.295905 4.955310 2.476071 42 H 2.489356 7.490791 8.823299 10.687321 8.989211 43 H 3.222111 6.970928 8.515968 10.591616 9.597008 41 42 43 41 H 0.000000 42 H 6.648944 0.000000 43 H 7.223411 1.776633 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258253 0.0643796 0.0619708 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9122125324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8780624637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-128776.chk" B after Tr= 0.003870 0.000743 -0.000631 Rot= 1.000000 -0.000032 0.000072 -0.000039 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2636 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2433 2005. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31450572 A.U. after 11 cycles NFock= 11 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 -0.000030953 -0.000135932 0.000155209 2 9 -0.000115227 -0.000108637 -0.000045326 3 9 -0.000075679 -0.000077711 0.000122088 4 8 -0.000139341 -0.000170222 -0.000601546 5 1 -0.000009557 0.000043335 0.000482591 6 7 0.000114399 0.000152587 -0.000431553 7 7 0.000045606 0.000016748 0.000017755 8 7 0.000114701 0.000085381 -0.000368757 9 7 0.000082104 0.000175598 0.000100892 10 7 -0.000072746 0.000173151 0.000230931 11 6 -0.000148726 -0.000289567 0.000179534 12 6 -0.000156505 0.000155980 0.000434089 13 6 0.000066872 0.000058846 0.000034299 14 6 0.000402828 0.000142815 0.000100810 15 6 -0.000249569 -0.000094044 0.000333368 16 6 0.000155016 0.000224592 0.000022818 17 6 0.000062299 -0.000013150 -0.000094509 18 6 -0.000248084 0.000098151 0.000168387 19 6 0.000203291 -0.000010276 -0.000256951 20 6 0.000054838 -0.000033257 -0.000032416 21 6 -0.000043927 0.000038055 -0.000236008 22 6 0.000020644 0.000048064 -0.000120566 23 6 -0.000124088 -0.000049186 -0.000023451 24 6 0.000033796 -0.000133553 0.000019835 25 6 -0.000006222 0.000050936 -0.000035808 26 6 -0.000011827 -0.000251915 -0.000025945 27 6 -0.000132065 -0.000102268 0.000286390 28 6 0.000026658 0.000001576 -0.000099002 29 6 0.000036069 0.000355401 0.000053986 30 6 0.000022806 0.000008718 -0.000018682 31 6 0.000099823 -0.000291429 -0.000325223 32 1 0.000003948 0.000014488 0.000068760 33 1 0.000015029 -0.000108852 0.000069063 34 1 0.000014290 0.000027462 0.000018771 35 1 0.000055306 -0.000049315 0.000023727 36 1 -0.000019734 -0.000049466 -0.000094792 37 1 0.000051534 0.000043214 -0.000071019 38 1 -0.000014307 0.000127090 0.000054421 39 1 0.000039387 -0.000003175 -0.000106478 40 1 0.000010931 -0.000076024 -0.000066211 41 1 -0.000045291 0.000017891 0.000080121 42 1 0.000057572 -0.000123442 0.000006616 43 1 -0.000145897 0.000111341 -0.000010220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601546 RMS 0.000155254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475401 RMS 0.000082619 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= -8.62D-06 DEPred=-8.01D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 5.0454D-01 1.3476D-01 Trust test= 1.08D+00 RLast= 4.49D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00772 0.01027 0.01090 0.01117 Eigenvalues --- 0.01449 0.01522 0.01594 0.01620 0.01665 Eigenvalues --- 0.01787 0.01811 0.01836 0.01968 0.02068 Eigenvalues --- 0.02100 0.02105 0.02130 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02263 0.02384 0.02400 0.02444 0.02468 Eigenvalues --- 0.02523 0.02581 0.02645 0.02731 0.02878 Eigenvalues --- 0.03794 0.04638 0.05202 0.05670 0.06248 Eigenvalues --- 0.06591 0.09169 0.09261 0.10951 0.12403 Eigenvalues --- 0.12877 0.15808 0.15897 0.15994 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16013 0.16273 Eigenvalues --- 0.16584 0.17700 0.17995 0.20518 0.20918 Eigenvalues --- 0.22039 0.22943 0.23070 0.23166 0.23315 Eigenvalues --- 0.23832 0.24211 0.24361 0.24621 0.24698 Eigenvalues --- 0.24909 0.25000 0.25064 0.25552 0.25981 Eigenvalues --- 0.28875 0.30136 0.30412 0.30966 0.31287 Eigenvalues --- 0.32977 0.33444 0.34167 0.34564 0.34972 Eigenvalues --- 0.35036 0.35144 0.35204 0.35315 0.35389 Eigenvalues --- 0.35421 0.35442 0.35552 0.35678 0.35733 Eigenvalues --- 0.35920 0.35958 0.36456 0.38493 0.40209 Eigenvalues --- 0.41914 0.42541 0.42955 0.45846 0.46415 Eigenvalues --- 0.46755 0.47940 0.48542 0.48658 0.49261 Eigenvalues --- 0.50293 0.51076 0.52186 0.53062 0.54240 Eigenvalues --- 0.55139 0.56685 0.57738 0.59564 0.61944 Eigenvalues --- 0.62665 0.68827 1.29614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.68744973D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34297 0.20922 -0.37328 -0.11631 -0.26963 RFO-DIIS coefs: 0.13073 0.06584 0.03878 -0.02833 Iteration 1 RMS(Cart)= 0.00431815 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29193 0.00014 0.00010 0.00022 0.00033 3.29225 R2 3.23984 -0.00011 0.00028 -0.00036 -0.00008 3.23976 R3 2.53781 0.00015 -0.00115 0.00071 -0.00044 2.53737 R4 2.55131 -0.00013 0.00154 -0.00079 0.00074 2.55205 R5 1.84912 -0.00048 0.00061 -0.00081 -0.00020 1.84892 R6 2.59942 0.00019 -0.00025 0.00028 0.00003 2.59945 R7 2.55985 0.00031 -0.00032 0.00051 0.00020 2.56004 R8 2.49969 0.00034 -0.00088 0.00074 -0.00014 2.49955 R9 2.55988 -0.00009 0.00091 -0.00064 0.00027 2.56014 R10 2.49647 -0.00013 -0.00003 -0.00011 -0.00013 2.49633 R11 2.53301 -0.00023 0.00078 -0.00061 0.00017 2.53318 R12 2.74598 0.00003 -0.00047 0.00029 -0.00018 2.74580 R13 2.45958 0.00018 -0.00046 0.00039 -0.00007 2.45951 R14 2.60194 0.00016 0.00030 -0.00002 0.00028 2.60222 R15 2.19176 0.00029 -0.00013 0.00021 0.00007 2.19183 R16 2.04150 -0.00006 0.00010 -0.00016 -0.00006 2.04144 R17 2.04033 -0.00007 0.00008 -0.00016 -0.00008 2.04025 R18 2.86819 -0.00003 0.00054 -0.00018 0.00036 2.86855 R19 2.05309 -0.00009 -0.00004 -0.00019 -0.00023 2.05286 R20 2.06561 -0.00017 0.00003 -0.00029 -0.00026 2.06535 R21 2.97285 0.00003 0.00038 0.00088 0.00126 2.97411 R22 2.77434 -0.00006 -0.00045 -0.00007 -0.00052 2.77383 R23 2.79357 -0.00018 -0.00074 -0.00030 -0.00105 2.79253 R24 2.77417 -0.00011 -0.00010 -0.00027 -0.00038 2.77379 R25 2.99963 -0.00011 0.00058 -0.00048 0.00010 2.99973 R26 2.54482 0.00000 0.00061 -0.00025 0.00037 2.54520 R27 2.04484 -0.00003 0.00004 -0.00007 -0.00003 2.04481 R28 2.73527 0.00007 -0.00071 0.00008 -0.00062 2.73465 R29 2.55524 0.00020 0.00034 0.00039 0.00073 2.55596 R30 2.05748 -0.00006 0.00030 -0.00023 0.00008 2.05756 R31 2.52875 0.00000 -0.00027 0.00039 0.00012 2.52887 R32 2.79127 0.00008 0.00007 0.00010 0.00017 2.79144 R33 2.05066 -0.00008 0.00007 -0.00016 -0.00010 2.05056 R34 2.58415 0.00001 -0.00009 0.00008 -0.00000 2.58415 R35 2.04133 -0.00009 0.00015 -0.00024 -0.00009 2.04124 R36 2.78899 0.00005 -0.00020 0.00019 -0.00000 2.78899 R37 2.64653 0.00014 -0.00009 0.00021 0.00012 2.64665 R38 2.64560 0.00011 0.00047 -0.00013 0.00034 2.64594 R39 2.61804 0.00002 -0.00042 0.00028 -0.00014 2.61790 R40 2.04932 -0.00013 0.00018 -0.00032 -0.00014 2.04918 R41 2.64518 0.00007 0.00028 -0.00007 0.00021 2.64539 R42 2.04859 -0.00009 0.00017 -0.00024 -0.00007 2.04852 R43 2.64385 0.00010 0.00010 0.00006 0.00016 2.64402 R44 2.71243 -0.00014 -0.00017 -0.00010 -0.00028 2.71216 R45 2.61918 -0.00002 -0.00049 0.00024 -0.00024 2.61894 R46 2.04882 -0.00008 0.00024 -0.00027 -0.00003 2.04880 R47 2.04731 -0.00006 -0.00003 -0.00008 -0.00012 2.04719 A1 1.55417 0.00006 0.00038 -0.00022 0.00015 1.55432 A2 1.86426 0.00006 -0.00026 0.00053 0.00027 1.86453 A3 1.79464 -0.00017 0.00156 -0.00119 0.00037 1.79502 A4 1.79387 0.00002 0.00071 -0.00050 0.00021 1.79407 A5 1.90990 0.00016 -0.00055 0.00049 -0.00006 1.90983 A6 2.09723 -0.00017 -0.00037 -0.00016 -0.00053 2.09670 A7 2.27589 0.00001 0.00096 -0.00035 0.00061 2.27650 A8 1.94966 -0.00008 0.00029 -0.00032 -0.00003 1.94963 A9 2.00010 0.00002 -0.00115 0.00083 -0.00033 1.99978 A10 2.15897 0.00003 0.00061 -0.00029 0.00032 2.15929 A11 2.12412 -0.00005 0.00054 -0.00053 0.00001 2.12412 A12 1.92624 -0.00002 -0.00056 0.00037 -0.00019 1.92605 A13 2.21222 0.00010 0.00026 0.00015 0.00042 2.21264 A14 2.14471 -0.00008 0.00030 -0.00052 -0.00022 2.14449 A15 1.92505 -0.00015 -0.00067 0.00008 -0.00058 1.92446 A16 1.88865 0.00005 0.00037 0.00013 0.00049 1.88914 A17 1.90598 0.00008 0.00021 0.00001 0.00022 1.90619 A18 1.96076 0.00008 0.00033 0.00026 0.00059 1.96135 A19 1.87692 -0.00001 -0.00082 0.00000 -0.00082 1.87611 A20 1.90596 -0.00004 0.00059 -0.00049 0.00010 1.90606 A21 1.97613 0.00002 -0.00097 0.00044 -0.00054 1.97560 A22 2.00634 -0.00006 -0.00056 -0.00012 -0.00068 2.00566 A23 2.00796 -0.00002 0.00053 -0.00009 0.00044 2.00841 A24 2.11333 0.00003 0.00085 -0.00037 0.00048 2.11381 A25 2.10974 0.00005 0.00059 0.00012 0.00071 2.11044 A26 2.02793 0.00011 -0.00125 0.00024 -0.00101 2.02691 A27 2.16868 -0.00011 -0.00084 -0.00013 -0.00096 2.16771 A28 1.95140 -0.00004 0.00117 -0.00040 0.00076 1.95216 A29 2.07237 0.00005 0.00002 0.00047 0.00048 2.07285 A30 2.09175 0.00002 0.00042 0.00018 0.00060 2.09235 A31 2.09694 0.00014 0.00005 0.00031 0.00037 2.09731 A32 2.08311 -0.00008 0.00023 -0.00026 -0.00003 2.08308 A33 2.10297 -0.00006 -0.00030 -0.00004 -0.00034 2.10263 A34 2.10854 -0.00005 0.00062 -0.00055 0.00007 2.10861 A35 2.07445 0.00011 0.00003 0.00026 0.00029 2.07473 A36 2.08434 -0.00006 -0.00066 0.00018 -0.00047 2.08387 A37 2.04074 -0.00010 0.00143 -0.00034 0.00109 2.04183 A38 2.06110 0.00005 -0.00080 0.00027 -0.00054 2.06056 A39 2.16740 0.00005 -0.00031 -0.00003 -0.00034 2.16706 A40 2.12100 -0.00002 -0.00108 -0.00028 -0.00137 2.11963 A41 2.06094 -0.00013 -0.00088 -0.00007 -0.00094 2.06000 A42 2.11263 0.00007 -0.00015 -0.00031 -0.00046 2.11217 A43 2.10486 0.00006 0.00110 0.00043 0.00153 2.10639 A44 2.19280 0.00006 -0.00040 0.00027 -0.00013 2.19267 A45 2.02853 -0.00011 0.00012 -0.00040 -0.00028 2.02825 A46 2.12884 -0.00003 -0.00045 0.00005 -0.00039 2.12845 A47 1.92815 -0.00003 0.00034 -0.00053 -0.00019 1.92796 A48 1.94640 0.00004 0.00023 0.00013 0.00036 1.94677 A49 1.99236 -0.00005 -0.00036 0.00022 -0.00014 1.99222 A50 2.19548 -0.00001 -0.00022 -0.00003 -0.00025 2.19523 A51 2.09523 0.00006 0.00057 -0.00019 0.00039 2.09561 A52 1.93167 0.00002 -0.00048 0.00034 -0.00014 1.93153 A53 2.10265 -0.00005 0.00112 -0.00075 0.00037 2.10302 A54 2.24880 0.00003 -0.00065 0.00041 -0.00023 2.24857 A55 1.99689 0.00005 0.00016 -0.00001 0.00015 1.99704 A56 2.07811 0.00003 0.00005 0.00003 0.00008 2.07819 A57 2.20815 -0.00008 -0.00021 -0.00003 -0.00023 2.20792 A58 2.11846 -0.00007 -0.00018 -0.00003 -0.00020 2.11826 A59 2.08781 0.00003 -0.00001 0.00006 0.00005 2.08786 A60 2.07691 0.00004 0.00019 -0.00003 0.00015 2.07707 A61 2.10761 -0.00003 -0.00007 -0.00001 -0.00008 2.10753 A62 2.10225 0.00006 -0.00017 0.00026 0.00009 2.10234 A63 2.07326 -0.00003 0.00023 -0.00025 -0.00001 2.07325 A64 2.08891 -0.00009 0.00012 -0.00025 -0.00014 2.08877 A65 2.09930 -0.00003 0.00017 -0.00022 -0.00005 2.09925 A66 2.09496 0.00011 -0.00029 0.00047 0.00019 2.09515 A67 2.09639 0.00017 -0.00022 0.00050 0.00027 2.09666 A68 2.09275 -0.00010 -0.00001 -0.00018 -0.00018 2.09256 A69 2.09404 -0.00007 0.00023 -0.00032 -0.00009 2.09396 A70 2.08900 -0.00013 0.00031 -0.00048 -0.00017 2.08884 A71 2.09474 0.00012 -0.00041 0.00055 0.00015 2.09489 A72 2.09944 0.00000 0.00009 -0.00007 0.00002 2.09946 A73 2.10751 0.00003 -0.00032 0.00028 -0.00004 2.10747 A74 2.07963 0.00005 -0.00014 0.00023 0.00009 2.07972 A75 2.09604 -0.00009 0.00047 -0.00051 -0.00004 2.09600 A76 3.13991 0.00014 -0.00018 0.00069 0.00051 3.14043 A77 3.14170 -0.00002 0.00001 -0.00075 -0.00074 3.14096 D1 0.00561 0.00005 0.00017 0.00026 0.00043 0.00605 D2 3.13064 0.00004 -0.00067 0.00076 0.00010 3.13073 D3 -0.00667 -0.00005 -0.00025 -0.00019 -0.00044 -0.00711 D4 3.12338 -0.00002 -0.00027 -0.00018 -0.00045 3.12294 D5 -0.86324 0.00008 0.00039 0.00171 0.00210 -0.86114 D6 1.66786 0.00007 -0.00028 0.00150 0.00122 1.66909 D7 2.89300 0.00000 -0.00002 0.00099 0.00097 2.89397 D8 -0.00750 -0.00000 0.00001 -0.00035 -0.00034 -0.00785 D9 3.13476 -0.00001 0.00027 -0.00027 -0.00000 3.13476 D10 0.00601 0.00001 -0.00023 0.00031 0.00008 0.00609 D11 -3.13099 -0.00004 0.00106 -0.00128 -0.00022 -3.13121 D12 -0.00165 0.00001 -0.00034 -0.00003 -0.00037 -0.00202 D13 3.12244 0.00000 0.00127 -0.00085 0.00042 3.12286 D14 0.00578 -0.00001 0.00020 0.00025 0.00045 0.00623 D15 -3.13647 -0.00000 -0.00005 0.00017 0.00012 -3.13636 D16 -0.00293 -0.00002 0.00038 -0.00018 0.00019 -0.00274 D17 3.13428 0.00003 -0.00085 0.00133 0.00047 3.13475 D18 -3.12466 -0.00000 -0.00143 0.00074 -0.00069 -3.12535 D19 0.01255 0.00005 -0.00266 0.00225 -0.00041 0.01214 D20 -0.82254 0.00000 -0.00408 0.00043 -0.00365 -0.82619 D21 -2.97377 -0.00003 -0.00430 -0.00003 -0.00434 -2.97810 D22 1.23651 -0.00005 -0.00535 0.00049 -0.00486 1.23165 D23 2.29738 -0.00001 -0.00211 -0.00057 -0.00268 2.29470 D24 0.14615 -0.00005 -0.00233 -0.00103 -0.00336 0.14279 D25 -1.92676 -0.00007 -0.00338 -0.00051 -0.00389 -1.93065 D26 -0.00287 -0.00004 -0.00004 -0.00025 -0.00030 -0.00317 D27 -3.12894 -0.00003 0.00076 -0.00073 0.00003 -3.12891 D28 -0.00250 -0.00000 -0.00016 0.00010 -0.00006 -0.00256 D29 -3.13586 0.00002 -0.00080 0.00089 0.00009 -3.13577 D30 1.17719 -0.00003 0.00219 -0.00054 0.00164 1.17883 D31 -1.31225 0.00001 0.00350 -0.00044 0.00306 -1.30919 D32 -2.61885 0.00002 0.00255 0.00015 0.00271 -2.61614 D33 -2.99736 -0.00002 0.00241 -0.00014 0.00226 -2.99510 D34 0.79639 0.00002 0.00372 -0.00005 0.00368 0.80007 D35 -0.51021 0.00003 0.00278 0.00055 0.00332 -0.50689 D36 -0.89965 -0.00004 0.00280 -0.00060 0.00220 -0.89745 D37 2.89410 0.00001 0.00412 -0.00050 0.00362 2.89772 D38 1.58750 0.00002 0.00317 0.00010 0.00326 1.59077 D39 -0.02670 -0.00001 0.00029 -0.00060 -0.00030 -0.02700 D40 -2.58718 0.00006 0.00175 0.00008 0.00183 -2.58536 D41 2.45231 -0.00003 -0.00118 -0.00051 -0.00168 2.45063 D42 -0.10817 0.00005 0.00028 0.00018 0.00045 -0.10773 D43 0.07568 0.00005 0.00041 0.00049 0.00090 0.07658 D44 2.67466 0.00004 0.00039 0.00051 0.00090 2.67555 D45 -2.40040 -0.00002 0.00055 -0.00040 0.00016 -2.40025 D46 0.19858 -0.00003 0.00054 -0.00039 0.00015 0.19873 D47 -2.89889 0.00007 0.00589 0.00063 0.00651 -2.89237 D48 0.26195 0.00006 0.00658 -0.00019 0.00640 0.26834 D49 -0.26788 -0.00002 0.00407 0.00008 0.00415 -0.26373 D50 2.89295 -0.00003 0.00477 -0.00073 0.00404 2.89699 D51 2.28340 0.00003 0.00674 0.00052 0.00726 2.29065 D52 -0.83895 0.00001 0.00743 -0.00029 0.00714 -0.83181 D53 0.05450 -0.00003 -0.00849 -0.00082 -0.00930 0.04519 D54 3.09250 -0.00003 -0.00756 -0.00031 -0.00788 3.08462 D55 -2.52785 -0.00001 -0.00643 -0.00033 -0.00677 -2.53461 D56 0.51015 -0.00000 -0.00550 0.00017 -0.00534 0.50481 D57 1.21140 -0.00007 -0.00898 -0.00089 -0.00986 1.20154 D58 -2.03379 -0.00007 -0.00805 -0.00038 -0.00844 -2.04223 D59 -0.22593 0.00000 -0.00142 -0.00053 -0.00195 -0.22788 D60 -2.56470 -0.00000 -0.00173 -0.00014 -0.00187 -2.56657 D61 2.27737 0.00004 0.00169 -0.00023 0.00145 2.27883 D62 -0.06140 0.00003 0.00138 0.00016 0.00154 -0.05986 D63 3.13190 -0.00001 -0.00141 0.00042 -0.00098 3.13092 D64 -0.20224 -0.00001 -0.00143 -0.00023 -0.00165 -0.20389 D65 -0.02916 -0.00000 -0.00210 0.00124 -0.00086 -0.03001 D66 2.91990 0.00001 -0.00213 0.00059 -0.00154 2.91836 D67 -2.84570 0.00002 0.00031 -0.00061 -0.00029 -2.84599 D68 0.46697 0.00000 -0.00148 -0.00001 -0.00148 0.46548 D69 0.48466 0.00003 0.00027 0.00011 0.00040 0.48506 D70 -2.48586 0.00001 -0.00152 0.00072 -0.00080 -2.48666 D71 -0.24836 -0.00008 -0.00199 0.00010 -0.00189 -0.25025 D72 2.71066 -0.00007 -0.00012 -0.00052 -0.00062 2.71004 D73 2.77632 0.00005 0.00565 0.00028 0.00592 2.78224 D74 -0.25858 0.00006 0.00474 -0.00026 0.00447 -0.25410 D75 -0.05157 -0.00004 0.00246 -0.00059 0.00187 -0.04970 D76 3.07256 -0.00005 0.00156 -0.00006 0.00150 3.07406 D77 1.27976 0.00004 0.00214 0.00020 0.00234 1.28210 D78 -1.87929 0.00002 0.00125 0.00073 0.00198 -1.87732 D79 -2.67195 0.00001 0.00249 -0.00046 0.00203 -2.66992 D80 0.45218 0.00000 0.00159 0.00007 0.00167 0.45385 D81 0.00668 0.00004 0.00029 0.00009 0.00038 0.00707 D82 3.13932 0.00002 0.00099 -0.00076 0.00022 3.13954 D83 -3.12214 0.00000 0.00030 0.00009 0.00038 -3.12176 D84 0.01049 -0.00002 0.00099 -0.00077 0.00022 0.01072 D85 -2.95452 -0.00001 0.00083 -0.00019 0.00065 -2.95387 D86 0.18747 -0.00001 0.00097 -0.00028 0.00068 0.18816 D87 0.19640 0.00001 0.00011 0.00071 0.00082 0.19722 D88 -2.94479 0.00001 0.00024 0.00061 0.00085 -2.94394 D89 -3.13227 -0.00000 0.00023 -0.00016 0.00007 -3.13220 D90 0.02176 -0.00001 0.00043 -0.00037 0.00006 0.02182 D91 0.00892 -0.00000 0.00010 -0.00006 0.00004 0.00896 D92 -3.12023 -0.00001 0.00029 -0.00027 0.00002 -3.12021 D93 3.13422 0.00000 -0.00020 0.00015 -0.00005 3.13417 D94 -0.00651 0.00001 -0.00051 0.00048 -0.00002 -0.00653 D95 -0.00698 0.00000 -0.00007 0.00006 -0.00002 -0.00700 D96 3.13547 0.00001 -0.00038 0.00039 0.00001 3.13549 D97 -0.00473 -0.00000 0.00002 -0.00005 -0.00003 -0.00476 D98 -3.14012 -0.00000 0.00001 -0.00003 -0.00002 -3.14014 D99 3.12463 0.00001 -0.00018 0.00016 -0.00001 3.12462 D100 -0.01076 0.00000 -0.00019 0.00018 -0.00000 -0.01076 D101 -0.00151 0.00000 -0.00015 0.00016 0.00000 -0.00151 D102 -3.13987 0.00000 -0.00024 0.00020 -0.00004 -3.13991 D103 3.13390 0.00000 -0.00015 0.00014 -0.00001 3.13389 D104 -0.00446 0.00000 -0.00024 0.00018 -0.00006 -0.00451 D105 0.00342 -0.00000 0.00018 -0.00016 0.00002 0.00344 D106 -3.13989 -0.00000 0.00010 -0.00013 -0.00002 -3.13992 D107 -3.14141 -0.00000 0.00027 -0.00020 0.00006 -3.14135 D108 -0.00154 -0.00000 0.00019 -0.00017 0.00003 -0.00152 D109 0.00088 0.00000 -0.00006 0.00005 -0.00001 0.00087 D110 -3.14158 -0.00001 0.00024 -0.00028 -0.00004 3.14156 D111 -3.13898 0.00000 0.00001 0.00002 0.00003 -3.13895 D112 0.00174 -0.00001 0.00031 -0.00032 -0.00000 0.00174 Item Value Threshold Converged? Maximum Force 0.000475 0.000002 NO RMS Force 0.000083 0.000001 NO Maximum Displacement 0.030004 0.000006 NO RMS Displacement 0.004317 0.000004 NO Predicted change in Energy=-4.033617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726917 5.241997 7.310592 2 9 0 -1.093482 8.019591 3.913984 3 9 0 3.928110 9.704630 4.032642 4 8 0 3.116436 5.631536 4.848393 5 1 0 3.278346 5.420297 3.906880 6 7 0 5.233339 7.476674 0.927601 7 7 0 4.342453 6.057494 2.431359 8 7 0 4.960708 7.085310 3.061246 9 7 0 2.064124 7.506286 8.469690 10 7 0 -0.540264 9.411473 15.371377 11 6 0 4.530342 6.341168 1.154928 12 6 0 5.481727 7.918370 2.149387 13 6 0 4.960020 7.157799 4.512452 14 6 0 3.560959 6.917567 5.050179 15 6 0 2.449206 8.026931 4.948905 16 6 0 1.088162 7.556136 4.617796 17 6 0 0.143873 8.434584 4.229625 18 6 0 0.387753 9.852902 4.381389 19 6 0 1.676778 10.261155 4.347343 20 6 0 2.687646 9.392257 4.465641 21 6 0 3.117622 7.539475 6.303676 22 6 0 2.336110 6.873278 7.365484 23 6 0 1.066693 5.466016 8.876831 24 6 0 1.344125 6.721456 9.342542 25 6 0 0.941108 7.283131 10.646491 26 6 0 0.407732 6.472132 11.656107 27 6 0 0.023324 7.014635 12.871455 28 6 0 0.174486 8.388053 13.096258 29 6 0 0.712952 9.207949 12.098532 30 6 0 1.091864 8.654438 10.885798 31 6 0 -0.220299 8.954682 14.354394 32 1 0 4.147197 5.705747 0.369780 33 1 0 6.018685 8.816492 2.415288 34 1 0 0.854563 6.503418 4.707681 35 1 0 -0.447180 10.487814 4.673431 36 1 0 3.761642 8.313144 6.708820 37 1 0 0.509466 4.673918 9.355222 38 1 0 0.299094 5.404090 11.503241 39 1 0 -0.387382 6.379548 13.648054 40 1 0 0.830734 10.271168 12.274970 41 1 0 1.509488 9.283093 10.108637 42 1 0 5.354663 8.126802 4.804676 43 1 0 5.605158 6.371360 4.912224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.215997 0.000000 3 F 5.958633 5.298097 0.000000 4 O 2.853932 4.929435 4.232536 0.000000 5 H 3.744861 5.086183 4.335150 0.978409 0.000000 6 N 7.617831 7.017258 4.038402 4.822698 4.114217 7 N 5.595800 5.966355 4.004672 2.743467 1.927564 8 N 5.649084 6.184922 2.978374 2.951049 2.513504 9 N 2.565975 5.566724 5.290989 4.211395 5.161873 10 N 9.354191 11.554879 12.190948 11.764037 12.725799 11 C 6.852705 6.485128 4.467303 4.018008 3.160495 12 C 6.920954 6.808629 3.025079 4.255449 3.766170 13 C 4.685386 6.143755 2.789517 2.416845 2.492721 14 C 3.358678 4.916220 2.989632 1.375571 1.904947 15 C 3.722247 3.690766 2.416893 2.488617 2.927086 16 C 3.607548 2.338742 3.608841 2.805558 3.140719 17 C 4.710733 1.342719 3.996533 4.132322 4.360621 18 C 5.624415 2.402823 3.560581 5.048142 5.313067 19 C 5.828834 3.589812 2.340354 4.874120 5.117904 20 C 5.122637 4.060230 1.350488 3.804390 4.054332 21 C 2.868161 4.865648 3.240739 2.399600 3.203339 22 C 1.742185 4.998898 4.653908 2.913173 3.867933 23 C 1.714405 5.984726 7.044127 4.522959 5.440029 24 C 2.542469 6.090675 6.615992 4.952413 5.914444 25 C 3.988978 7.071674 7.650414 6.409194 7.372598 26 C 4.704996 8.036712 8.997740 7.374867 8.330505 27 C 6.080104 9.082591 10.030356 8.709181 9.669576 28 C 6.766213 9.276726 9.898091 9.180454 10.143284 29 C 6.299307 8.465354 8.697270 8.433978 9.382469 30 C 4.982986 7.333823 7.490858 7.048908 7.996604 31 C 8.197001 10.518508 11.149453 10.608542 11.570781 32 H 7.365304 6.736466 5.427304 4.596297 3.653418 33 H 7.426997 7.311912 2.788391 4.948433 4.611773 34 H 3.021148 2.592993 4.488890 2.428178 2.772934 35 H 6.260984 2.662065 4.490786 6.026061 6.336157 36 H 3.732851 5.609769 3.020907 3.326936 4.056231 37 H 2.446510 6.585593 8.082392 5.293849 6.156964 38 H 4.432071 8.147203 9.352767 7.230225 8.159712 39 H 6.776998 9.896485 11.051506 9.501068 10.452186 40 H 7.123254 8.870078 8.823303 9.050120 9.977309 41 H 4.920039 6.837076 6.553254 6.601993 7.517436 42 H 5.268990 6.510253 2.262881 3.352301 3.527364 43 H 4.697700 6.970289 3.833647 2.597143 2.707267 6 7 8 9 10 6 N 0.000000 7 N 2.251452 0.000000 8 N 2.186306 1.354770 0.000000 9 N 8.180948 6.614471 6.149690 0.000000 10 N 15.674839 14.231450 13.682508 7.618782 0.000000 11 C 1.354717 1.321003 2.091174 7.806758 15.402766 12 C 1.322706 2.200071 1.340499 7.196948 14.605298 13 C 3.609368 2.433723 1.453015 4.916034 12.379354 14 C 4.483871 2.865078 2.437885 3.778911 11.382738 15 C 4.921897 3.714984 3.279870 3.579845 10.930773 16 C 5.550346 4.197243 4.200135 3.973925 11.033292 17 C 6.141956 5.149019 5.136881 4.746289 11.205400 18 C 6.407403 5.817852 5.505839 5.003103 11.037930 19 C 5.665431 5.333629 4.745971 4.973237 11.276814 20 C 4.761064 4.242326 3.530034 4.469684 11.373427 21 C 5.777749 4.323346 3.757204 2.408854 9.955285 22 C 7.085503 5.388553 5.045783 1.301518 8.877516 23 C 9.197496 7.254279 7.183766 2.307235 7.767114 24 C 9.300945 7.562755 7.257185 1.377036 6.865418 25 C 10.626266 8.975507 8.586749 2.459558 5.389698 26 C 11.806626 10.037427 9.745625 3.737159 4.831319 27 C 13.038918 11.338721 10.982848 4.876691 3.508856 28 C 13.209800 11.685184 11.194040 5.074778 2.595076 29 C 12.174600 10.795965 10.208896 4.229635 3.510482 30 C 10.849177 9.422738 8.868694 2.846247 4.832945 31 C 14.567273 13.090881 12.564736 6.476587 1.159866 32 H 2.151059 2.100467 3.131930 8.555097 16.147836 33 H 2.150603 3.228325 2.129218 7.349216 14.533893 34 H 5.865996 4.188779 4.462037 4.076947 11.140769 35 H 7.440867 6.898929 6.589494 5.441300 10.752358 36 H 6.023958 4.870521 4.031146 2.575509 9.734095 37 H 10.059583 8.034049 8.077283 3.350141 7.729197 38 H 11.852701 9.953629 9.788995 4.091086 5.632594 39 H 13.950129 12.177409 11.881947 5.839081 3.490815 40 H 12.488190 11.268713 10.587685 4.862712 3.493772 41 H 10.070830 8.796066 8.149042 2.480082 5.649283 42 H 3.933077 3.307452 2.068684 4.964374 12.167814 43 H 4.151769 2.801361 2.085943 5.146120 12.506093 11 12 13 14 15 11 C 0.000000 12 C 2.093239 0.000000 13 C 3.482022 2.536675 0.000000 14 C 4.055233 3.620158 1.517969 0.000000 15 C 4.644048 4.128592 2.692595 1.573830 0.000000 16 C 5.031520 5.052491 3.893719 2.590261 1.477741 17 C 5.751283 5.752091 4.990535 3.827679 2.449103 18 C 6.316911 5.888363 5.309085 4.374095 2.811732 19 C 5.805226 4.979688 4.520814 3.901756 2.439320 20 C 4.864719 3.917175 3.187267 2.688577 1.467826 21 C 5.471866 4.794859 2.597805 1.467846 1.587387 22 C 6.608236 6.180193 3.886598 2.619705 2.680216 23 C 8.508262 8.412197 6.088343 4.792873 4.888581 24 C 8.793953 8.384142 6.049369 4.834997 4.714818 25 C 10.191156 9.655129 7.334425 6.189990 5.940545 26 C 11.282190 10.872661 8.498545 7.333454 7.181335 27 C 12.571546 12.065390 9.708985 8.584675 8.347241 28 C 12.874726 12.174621 9.904372 8.852679 8.466647 29 C 11.939571 11.108092 8.932486 7.939539 7.451613 30 C 10.576586 9.804977 7.604084 6.570206 6.122323 31 C 14.269721 13.511079 11.266247 10.247740 9.820906 32 H 1.080286 3.137463 4.464400 4.870146 5.407353 33 H 3.151334 1.079653 2.875783 4.072957 4.447899 34 H 5.114658 5.473354 4.161863 2.759240 2.218596 35 H 7.372263 6.937203 6.352379 5.380872 3.810628 36 H 5.943510 4.889067 2.755896 2.176925 2.213980 37 H 9.283963 9.336697 7.030613 5.734019 5.866934 38 H 11.219142 10.985257 8.583172 7.387313 7.379809 39 H 13.426230 13.001298 10.614122 9.476409 9.297058 40 H 12.360717 11.388363 9.327419 8.420117 7.831173 41 H 9.896937 8.999489 6.909437 5.949138 5.392944 42 H 4.145920 2.666486 1.086326 2.177129 2.910748 43 H 3.908121 3.168871 1.092936 2.120406 3.564028 16 17 18 19 20 16 C 0.000000 17 C 1.346860 0.000000 18 C 2.412798 1.447113 0.000000 19 C 2.781499 2.387471 1.352558 0.000000 20 C 2.439844 2.728300 2.347083 1.338220 0.000000 21 C 2.638404 3.734447 4.061935 3.648399 2.645006 22 C 3.094100 4.132456 4.645329 4.584932 3.857191 23 C 4.744306 5.591111 6.317811 6.624335 6.123843 24 C 4.804730 5.524250 5.944211 6.131243 5.720349 25 C 6.036664 6.567922 6.794220 7.006361 6.760304 26 C 7.153732 7.685928 8.021941 8.329778 8.088754 27 C 8.339663 8.758539 8.959340 9.270074 9.132875 28 C 8.568034 8.866808 8.839695 9.072425 9.044996 29 C 7.670115 7.927272 7.750871 7.881568 7.886343 30 C 6.363500 6.726936 6.651273 6.758332 6.656525 31 C 9.923172 10.144658 10.031818 10.268731 10.316737 32 H 5.552232 6.194479 6.886605 6.532667 5.700590 33 H 5.545231 6.160445 6.053684 4.967096 3.953640 34 H 1.082064 2.112586 3.397561 3.863478 3.429893 35 H 3.309850 2.182215 1.088813 2.160765 3.327245 36 H 3.477490 4.387416 4.378461 3.703779 2.711053 37 H 5.575417 6.367732 7.181623 7.593332 7.135489 38 H 7.256947 7.881210 8.397652 8.757623 8.434362 39 H 9.225353 9.654647 9.926535 10.287412 10.141446 40 H 8.128344 8.280845 7.917057 7.972650 8.075037 41 H 5.771415 6.094888 5.863816 5.846118 5.765707 42 H 4.308550 5.251452 5.275300 4.276851 2.971414 43 H 4.679063 5.877795 6.294779 5.557137 4.223403 21 22 23 24 25 21 C 0.000000 22 C 1.477164 0.000000 23 C 3.889302 2.424041 0.000000 24 C 3.612361 2.217171 1.367473 0.000000 25 C 4.864460 3.588735 2.539562 1.475867 0.000000 26 C 6.093541 4.721124 3.028345 2.508302 1.400548 27 C 7.279138 5.973666 4.409519 3.779377 2.421752 28 C 7.451262 6.309432 5.209405 4.270361 2.794623 29 C 6.492041 5.521510 4.950409 3.765170 2.421859 30 C 5.132512 4.136822 3.768636 2.486302 1.400171 31 C 8.829416 7.727376 6.620486 5.705557 4.229834 32 H 6.295531 7.320044 9.050795 9.455123 10.880163 33 H 5.016622 6.468529 8.803377 8.615540 9.792123 34 H 2.956696 3.065240 4.301513 4.665742 5.990401 35 H 4.904918 5.297048 6.721520 6.260577 6.919160 36 H 1.085112 2.129920 4.479861 3.913355 4.951927 37 H 4.932122 3.483228 1.080176 2.211160 2.943075 38 H 6.288039 4.840349 2.736982 2.737912 2.162637 39 H 8.220120 6.865265 5.070842 4.653219 3.404516 40 H 6.953298 6.157505 5.890035 4.632835 3.404774 41 H 4.483751 3.743715 4.035280 2.678849 2.147601 42 H 2.756139 4.152194 6.484513 6.217044 7.370078 43 H 3.080335 4.117897 6.093884 6.156841 7.447584 26 27 28 29 30 26 C 0.000000 27 C 1.385333 0.000000 28 C 2.408151 1.399880 0.000000 29 C 2.788116 2.425618 1.399154 0.000000 30 C 2.413270 2.788111 2.408044 1.385882 0.000000 31 C 3.719977 2.454026 1.435211 2.454388 3.720628 32 H 11.914367 13.229187 13.599281 12.713107 11.340921 33 H 11.062167 12.186979 12.182829 11.048495 9.800478 34 H 6.962849 8.221892 8.624533 7.871418 6.546170 35 H 8.100268 8.915825 8.702843 7.623390 6.657585 36 H 6.254093 7.323879 7.326163 6.256530 4.969038 37 H 2.921986 4.251963 5.282269 5.303263 4.304230 38 H 1.084382 2.131177 3.384858 3.872337 3.402129 39 H 2.146772 1.084030 2.157375 3.407581 3.872125 40 H 3.872285 3.407743 2.156687 1.084176 2.147510 41 H 3.392644 3.871401 3.392522 2.144714 1.083327 42 H 8.611165 9.733088 9.780226 8.712903 7.445126 43 H 8.514890 9.742691 10.026847 9.144557 7.827251 31 32 33 34 35 31 C 0.000000 32 H 15.006667 0.000000 33 H 13.471684 4.166930 0.000000 34 H 10.011149 5.504099 6.105205 0.000000 35 H 9.804235 7.905560 7.049818 4.191791 0.000000 36 H 8.644202 6.865174 4.876681 3.966204 5.156179 37 H 6.621875 9.748637 9.781365 5.006576 7.525671 38 H 4.583181 11.783584 11.267168 6.906280 8.546781 39 H 2.675472 14.047383 13.158701 9.027072 9.870424 40 H 2.676156 13.174807 11.235846 8.453423 7.711251 41 H 4.596355 10.705151 8.929624 6.109488 5.900963 42 H 11.088855 5.194977 2.574058 4.784943 6.265220 43 H 11.391404 4.816897 3.519143 4.756830 7.323457 36 37 38 39 40 36 H 0.000000 37 H 5.551942 0.000000 38 H 6.590774 2.278463 0.000000 39 H 8.313011 4.705520 2.454178 0.000000 40 H 6.588330 6.321183 4.956476 4.302775 0.000000 41 H 4.191867 4.776210 4.296119 4.955418 2.475883 42 H 2.489619 7.490381 8.822851 10.687811 8.992748 43 H 3.224412 6.970482 8.516538 10.593645 9.602794 41 42 43 41 H 0.000000 42 H 6.652396 0.000000 43 H 7.228790 1.776482 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259610 0.0643769 0.0619677 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9865489112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9523968628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.002669 0.000088 -0.000211 Rot= 1.000000 -0.000011 0.000042 -0.000036 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1910 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2346 1945. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31451072 A.U. after 11 cycles NFock= 11 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 -0.000046758 -0.000124166 0.000085703 2 9 -0.000250702 -0.000168889 -0.000052675 3 9 -0.000234481 -0.000092854 0.000150944 4 8 -0.000081639 -0.000122756 -0.000409746 5 1 -0.000013179 0.000053504 0.000375306 6 7 0.000082044 0.000175867 -0.000590280 7 7 0.000001955 0.000055369 0.000139359 8 7 0.000185751 -0.000073525 -0.000487326 9 7 0.000023037 0.000137869 0.000162998 10 7 -0.000031645 0.000117522 0.000175094 11 6 -0.000008037 -0.000143468 0.000293358 12 6 -0.000219043 0.000005774 0.000521588 13 6 -0.000156210 0.000090410 0.000018229 14 6 0.000432472 0.000011289 0.000017189 15 6 -0.000173043 0.000012288 0.000355583 16 6 -0.000004359 0.000190830 -0.000028806 17 6 0.000338006 0.000049362 0.000008090 18 6 -0.000242510 0.000077478 0.000057526 19 6 0.000091719 0.000050611 -0.000132087 20 6 0.000278491 -0.000021814 -0.000098181 21 6 -0.000145504 -0.000029173 -0.000188304 22 6 0.000018494 -0.000056171 -0.000082184 23 6 -0.000039866 0.000041784 -0.000041310 24 6 0.000055975 -0.000046603 -0.000012034 25 6 -0.000000167 0.000131287 -0.000018449 26 6 0.000029123 -0.000160126 -0.000101283 27 6 -0.000101975 0.000043149 0.000279557 28 6 0.000048261 -0.000087153 -0.000134628 29 6 -0.000016223 0.000286312 0.000157424 30 6 0.000015080 -0.000190929 -0.000090102 31 6 0.000015519 -0.000165350 -0.000191584 32 1 0.000008972 0.000021707 0.000039199 33 1 0.000021708 -0.000076165 0.000035117 34 1 0.000010105 0.000011151 -0.000015324 35 1 0.000070043 -0.000026792 0.000017024 36 1 -0.000006296 -0.000007800 -0.000079748 37 1 0.000049605 0.000001590 -0.000079045 38 1 -0.000011527 0.000080388 0.000037424 39 1 0.000029422 0.000003532 -0.000075421 40 1 0.000005988 -0.000071722 -0.000048212 41 1 -0.000025610 0.000026552 0.000036842 42 1 0.000052457 -0.000072933 0.000003468 43 1 -0.000055454 0.000062766 -0.000010296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590280 RMS 0.000152415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374973 RMS 0.000074417 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= -4.99D-06 DEPred=-4.03D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 5.0454D-01 9.1251D-02 Trust test= 1.24D+00 RLast= 3.04D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00646 0.01048 0.01090 0.01122 Eigenvalues --- 0.01449 0.01526 0.01620 0.01649 0.01696 Eigenvalues --- 0.01787 0.01816 0.01837 0.01940 0.02066 Eigenvalues --- 0.02099 0.02105 0.02131 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02215 0.02217 Eigenvalues --- 0.02299 0.02378 0.02389 0.02474 0.02482 Eigenvalues --- 0.02526 0.02568 0.02621 0.02832 0.02930 Eigenvalues --- 0.03703 0.04638 0.05219 0.05698 0.06416 Eigenvalues --- 0.06724 0.09152 0.09360 0.10853 0.12585 Eigenvalues --- 0.12769 0.15838 0.15940 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16038 0.16078 Eigenvalues --- 0.16624 0.17633 0.17982 0.20425 0.20889 Eigenvalues --- 0.22017 0.22788 0.22996 0.23189 0.23342 Eigenvalues --- 0.23851 0.24140 0.24286 0.24343 0.24635 Eigenvalues --- 0.24919 0.24997 0.25000 0.25589 0.25922 Eigenvalues --- 0.29151 0.30071 0.30495 0.30984 0.32523 Eigenvalues --- 0.33048 0.33466 0.34231 0.34506 0.35006 Eigenvalues --- 0.35018 0.35162 0.35217 0.35316 0.35385 Eigenvalues --- 0.35427 0.35436 0.35563 0.35658 0.35722 Eigenvalues --- 0.35919 0.35964 0.36400 0.38488 0.40317 Eigenvalues --- 0.41937 0.42550 0.43203 0.45834 0.46372 Eigenvalues --- 0.46785 0.47923 0.48260 0.49280 0.49322 Eigenvalues --- 0.50293 0.51177 0.52089 0.53225 0.54286 Eigenvalues --- 0.55185 0.56788 0.57639 0.59364 0.61961 Eigenvalues --- 0.63455 0.72423 1.28712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.41214567D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30457 0.15331 -0.20043 -0.20529 -0.10467 RFO-DIIS coefs: -0.12293 0.19183 0.01732 -0.00517 -0.02853 Iteration 1 RMS(Cart)= 0.00441595 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29225 0.00007 0.00028 0.00005 0.00033 3.29258 R2 3.23976 -0.00009 0.00004 -0.00021 -0.00017 3.23959 R3 2.53737 0.00030 -0.00084 0.00065 -0.00020 2.53718 R4 2.55205 -0.00028 0.00119 -0.00069 0.00050 2.55255 R5 1.84892 -0.00037 0.00001 -0.00040 -0.00039 1.84853 R6 2.59945 0.00010 -0.00006 0.00009 0.00002 2.59948 R7 2.56004 0.00023 0.00005 0.00027 0.00032 2.56036 R8 2.49955 0.00033 -0.00047 0.00057 0.00010 2.49965 R9 2.56014 -0.00023 0.00065 -0.00053 0.00012 2.56026 R10 2.49633 -0.00007 -0.00014 -0.00002 -0.00016 2.49617 R11 2.53318 -0.00026 0.00046 -0.00049 -0.00003 2.53315 R12 2.74580 0.00005 -0.00024 0.00016 -0.00008 2.74573 R13 2.45951 0.00018 -0.00024 0.00027 0.00002 2.45953 R14 2.60222 0.00001 0.00049 -0.00022 0.00027 2.60249 R15 2.19183 0.00021 0.00001 0.00010 0.00011 2.19194 R16 2.04144 -0.00004 -0.00004 -0.00004 -0.00008 2.04136 R17 2.04025 -0.00005 -0.00007 -0.00004 -0.00011 2.04014 R18 2.86855 -0.00006 0.00057 -0.00028 0.00029 2.86883 R19 2.05286 -0.00005 -0.00018 -0.00008 -0.00026 2.05260 R20 2.06535 -0.00008 -0.00031 0.00001 -0.00030 2.06505 R21 2.97411 0.00010 0.00068 0.00088 0.00156 2.97567 R22 2.77383 -0.00002 -0.00062 0.00006 -0.00055 2.77327 R23 2.79253 -0.00010 -0.00100 -0.00011 -0.00111 2.79141 R24 2.77379 -0.00006 -0.00036 -0.00006 -0.00042 2.77337 R25 2.99973 -0.00010 0.00031 -0.00043 -0.00012 2.99960 R26 2.54520 -0.00008 0.00057 -0.00027 0.00030 2.54550 R27 2.04481 -0.00001 -0.00004 -0.00000 -0.00004 2.04477 R28 2.73465 0.00006 -0.00063 0.00002 -0.00061 2.73404 R29 2.55596 0.00014 0.00061 0.00021 0.00082 2.55678 R30 2.05756 -0.00007 0.00017 -0.00015 0.00002 2.05758 R31 2.52887 0.00008 -0.00009 0.00033 0.00024 2.52911 R32 2.79144 0.00004 0.00015 0.00002 0.00017 2.79161 R33 2.05056 -0.00004 -0.00011 -0.00001 -0.00011 2.05045 R34 2.58415 0.00002 -0.00006 0.00006 -0.00000 2.58415 R35 2.04124 -0.00006 -0.00002 -0.00010 -0.00012 2.04112 R36 2.78899 0.00004 -0.00010 0.00013 0.00003 2.78901 R37 2.64665 0.00007 0.00012 0.00003 0.00015 2.64680 R38 2.64594 -0.00005 0.00062 -0.00036 0.00026 2.64620 R39 2.61790 0.00011 -0.00040 0.00035 -0.00005 2.61785 R40 2.04918 -0.00008 -0.00007 -0.00011 -0.00019 2.04900 R41 2.64539 -0.00004 0.00040 -0.00024 0.00017 2.64556 R42 2.04852 -0.00007 0.00000 -0.00012 -0.00012 2.04840 R43 2.64402 0.00002 0.00023 -0.00008 0.00016 2.64418 R44 2.71216 -0.00003 -0.00039 0.00013 -0.00026 2.71190 R45 2.61894 0.00010 -0.00052 0.00036 -0.00016 2.61878 R46 2.04880 -0.00008 0.00008 -0.00017 -0.00009 2.04871 R47 2.04719 -0.00002 -0.00016 0.00004 -0.00012 2.04707 A1 1.55432 -0.00002 0.00050 -0.00036 0.00014 1.55446 A2 1.86453 0.00002 -0.00021 0.00043 0.00021 1.86475 A3 1.79502 -0.00031 0.00109 -0.00096 0.00013 1.79515 A4 1.79407 -0.00006 0.00049 -0.00036 0.00013 1.79421 A5 1.90983 0.00018 -0.00023 0.00029 0.00006 1.90989 A6 2.09670 -0.00015 -0.00057 0.00005 -0.00052 2.09618 A7 2.27650 -0.00003 0.00083 -0.00036 0.00047 2.27697 A8 1.94963 -0.00007 0.00011 -0.00020 -0.00009 1.94954 A9 1.99978 0.00014 -0.00084 0.00065 -0.00019 1.99959 A10 2.15929 -0.00006 0.00061 -0.00037 0.00025 2.15953 A11 2.12412 -0.00008 0.00022 -0.00028 -0.00006 2.12406 A12 1.92605 0.00005 -0.00050 0.00037 -0.00013 1.92592 A13 2.21264 0.00002 0.00052 -0.00008 0.00044 2.21308 A14 2.14449 -0.00007 -0.00002 -0.00029 -0.00031 2.14418 A15 1.92446 -0.00002 -0.00072 0.00032 -0.00040 1.92406 A16 1.88914 0.00002 0.00059 -0.00010 0.00050 1.88964 A17 1.90619 -0.00001 0.00036 -0.00022 0.00013 1.90633 A18 1.96135 0.00003 0.00063 -0.00004 0.00059 1.96194 A19 1.87611 0.00000 -0.00111 0.00035 -0.00076 1.87535 A20 1.90606 -0.00003 0.00026 -0.00033 -0.00007 1.90599 A21 1.97560 0.00001 -0.00065 0.00031 -0.00034 1.97525 A22 2.00566 0.00000 -0.00087 0.00016 -0.00071 2.00495 A23 2.00841 -0.00003 0.00046 -0.00017 0.00029 2.00869 A24 2.11381 -0.00001 0.00066 -0.00035 0.00031 2.11412 A25 2.11044 0.00006 0.00073 0.00011 0.00084 2.11128 A26 2.02691 0.00009 -0.00108 0.00005 -0.00102 2.02589 A27 2.16771 -0.00008 -0.00110 0.00002 -0.00107 2.16664 A28 1.95216 -0.00005 0.00096 -0.00027 0.00068 1.95284 A29 2.07285 0.00005 0.00023 0.00050 0.00072 2.07357 A30 2.09235 0.00002 0.00070 -0.00005 0.00065 2.09299 A31 2.09731 0.00009 0.00034 0.00008 0.00043 2.09774 A32 2.08308 -0.00005 -0.00003 -0.00004 -0.00006 2.08302 A33 2.10263 -0.00004 -0.00032 -0.00004 -0.00036 2.10227 A34 2.10861 -0.00011 0.00047 -0.00057 -0.00010 2.10850 A35 2.07473 0.00009 0.00021 0.00016 0.00037 2.07510 A36 2.08387 0.00002 -0.00069 0.00032 -0.00037 2.08350 A37 2.04183 -0.00009 0.00115 -0.00015 0.00100 2.04282 A38 2.06056 0.00007 -0.00067 0.00025 -0.00042 2.06014 A39 2.16706 0.00002 -0.00016 -0.00021 -0.00038 2.16667 A40 2.11963 -0.00003 -0.00115 -0.00026 -0.00141 2.11822 A41 2.06000 -0.00008 -0.00105 0.00007 -0.00098 2.05903 A42 2.11217 0.00004 -0.00019 -0.00029 -0.00048 2.11169 A43 2.10639 0.00005 0.00134 0.00027 0.00161 2.10799 A44 2.19267 0.00005 -0.00043 0.00038 -0.00006 2.19261 A45 2.02825 -0.00011 -0.00027 -0.00019 -0.00046 2.02779 A46 2.12845 0.00001 -0.00050 0.00017 -0.00033 2.12811 A47 1.92796 -0.00007 0.00032 -0.00067 -0.00034 1.92762 A48 1.94677 0.00004 0.00049 -0.00008 0.00041 1.94717 A49 1.99222 0.00001 -0.00042 0.00030 -0.00012 1.99210 A50 2.19523 0.00001 -0.00036 0.00011 -0.00025 2.19498 A51 2.09561 -0.00002 0.00076 -0.00040 0.00036 2.09598 A52 1.93153 0.00007 -0.00053 0.00044 -0.00009 1.93144 A53 2.10302 -0.00011 0.00091 -0.00074 0.00017 2.10319 A54 2.24857 0.00003 -0.00038 0.00030 -0.00008 2.24848 A55 1.99704 0.00001 0.00032 -0.00017 0.00015 1.99720 A56 2.07819 0.00000 0.00014 -0.00004 0.00010 2.07828 A57 2.20792 -0.00001 -0.00046 0.00021 -0.00025 2.20767 A58 2.11826 -0.00001 -0.00039 0.00018 -0.00021 2.11805 A59 2.08786 0.00001 0.00009 -0.00002 0.00007 2.08793 A60 2.07707 -0.00000 0.00031 -0.00016 0.00015 2.07721 A61 2.10753 -0.00000 -0.00015 0.00007 -0.00009 2.10744 A62 2.10234 0.00003 0.00008 0.00007 0.00015 2.10249 A63 2.07325 -0.00003 0.00008 -0.00014 -0.00006 2.07319 A64 2.08877 -0.00005 -0.00013 -0.00006 -0.00018 2.08859 A65 2.09925 -0.00002 -0.00004 -0.00008 -0.00011 2.09914 A66 2.09515 0.00007 0.00016 0.00013 0.00029 2.09544 A67 2.09666 0.00009 0.00027 0.00010 0.00037 2.09703 A68 2.09256 -0.00005 -0.00021 0.00001 -0.00020 2.09236 A69 2.09396 -0.00004 -0.00006 -0.00011 -0.00017 2.09379 A70 2.08884 -0.00008 -0.00010 -0.00018 -0.00028 2.08856 A71 2.09489 0.00008 0.00007 0.00021 0.00028 2.09517 A72 2.09946 0.00000 0.00002 -0.00003 -0.00000 2.09945 A73 2.10747 0.00005 -0.00021 0.00024 0.00003 2.10750 A74 2.07972 0.00002 0.00013 0.00002 0.00015 2.07987 A75 2.09600 -0.00007 0.00007 -0.00025 -0.00018 2.09582 A76 3.14043 0.00010 0.00015 0.00023 0.00038 3.14080 A77 3.14096 0.00003 -0.00012 0.00078 0.00066 3.14162 D1 0.00605 0.00003 0.00069 -0.00028 0.00042 0.00646 D2 3.13073 0.00002 -0.00038 0.00055 0.00017 3.13091 D3 -0.00711 -0.00002 -0.00073 0.00033 -0.00040 -0.00751 D4 3.12294 -0.00001 -0.00038 0.00004 -0.00034 3.12260 D5 -0.86114 0.00006 0.00161 0.00088 0.00249 -0.85865 D6 1.66909 0.00006 0.00064 0.00093 0.00157 1.67066 D7 2.89397 -0.00002 0.00060 0.00048 0.00108 2.89504 D8 -0.00785 0.00002 0.00009 0.00009 0.00018 -0.00767 D9 3.13476 -0.00001 0.00004 -0.00014 -0.00010 3.13466 D10 0.00609 -0.00000 -0.00013 0.00006 -0.00007 0.00602 D11 -3.13121 -0.00004 -0.00021 -0.00049 -0.00070 -3.13190 D12 -0.00202 0.00003 -0.00007 0.00022 0.00015 -0.00187 D13 3.12286 0.00001 0.00134 -0.00091 0.00042 3.12328 D14 0.00623 -0.00003 -0.00001 -0.00019 -0.00021 0.00602 D15 -3.13636 -0.00000 0.00003 0.00003 0.00006 -3.13630 D16 -0.00274 -0.00002 0.00014 -0.00019 -0.00005 -0.00279 D17 3.13475 0.00002 0.00021 0.00034 0.00055 3.13530 D18 -3.12535 0.00001 -0.00144 0.00110 -0.00035 -3.12570 D19 0.01214 0.00004 -0.00137 0.00162 0.00025 0.01240 D20 -0.82619 -0.00000 -0.00422 0.00004 -0.00417 -0.83037 D21 -2.97810 -0.00004 -0.00493 -0.00005 -0.00498 -2.98308 D22 1.23165 -0.00002 -0.00578 0.00053 -0.00525 1.22640 D23 2.29470 -0.00003 -0.00249 -0.00136 -0.00384 2.29085 D24 0.14279 -0.00006 -0.00320 -0.00145 -0.00465 0.13814 D25 -1.93065 -0.00004 -0.00405 -0.00087 -0.00492 -1.93557 D26 -0.00317 -0.00002 -0.00045 0.00013 -0.00031 -0.00348 D27 -3.12891 -0.00002 0.00057 -0.00065 -0.00008 -3.12899 D28 -0.00256 0.00000 -0.00014 0.00014 -0.00001 -0.00257 D29 -3.13577 0.00002 -0.00046 0.00070 0.00024 -3.13553 D30 1.17883 -0.00005 0.00132 -0.00029 0.00104 1.17987 D31 -1.30919 -0.00005 0.00300 -0.00056 0.00244 -1.30675 D32 -2.61614 0.00000 0.00225 0.00004 0.00229 -2.61385 D33 -2.99510 -0.00001 0.00200 -0.00021 0.00179 -2.99331 D34 0.80007 -0.00002 0.00367 -0.00049 0.00319 0.80325 D35 -0.50689 0.00004 0.00293 0.00011 0.00304 -0.50385 D36 -0.89745 -0.00003 0.00196 -0.00041 0.00155 -0.89589 D37 2.89772 -0.00003 0.00364 -0.00069 0.00295 2.90067 D38 1.59077 0.00002 0.00289 -0.00009 0.00281 1.59357 D39 -0.02700 -0.00006 0.00013 -0.00097 -0.00084 -0.02784 D40 -2.58536 0.00000 0.00221 -0.00050 0.00170 -2.58365 D41 2.45063 -0.00006 -0.00149 -0.00064 -0.00213 2.44850 D42 -0.10773 0.00001 0.00059 -0.00017 0.00041 -0.10731 D43 0.07658 0.00004 0.00085 0.00022 0.00107 0.07765 D44 2.67555 0.00002 0.00052 0.00042 0.00094 2.67650 D45 -2.40025 -0.00002 0.00028 -0.00028 0.00001 -2.40024 D46 0.19873 -0.00004 -0.00004 -0.00008 -0.00012 0.19861 D47 -2.89237 0.00006 0.00657 0.00035 0.00691 -2.88546 D48 0.26834 0.00004 0.00686 -0.00039 0.00647 0.27482 D49 -0.26373 -0.00002 0.00417 0.00001 0.00418 -0.25955 D50 2.89699 -0.00004 0.00446 -0.00072 0.00374 2.90072 D51 2.29065 0.00002 0.00738 0.00025 0.00763 2.29828 D52 -0.83181 -0.00000 0.00767 -0.00048 0.00719 -0.82462 D53 0.04519 -0.00003 -0.00946 -0.00046 -0.00992 0.03527 D54 3.08462 -0.00002 -0.00830 0.00004 -0.00826 3.07635 D55 -2.53461 -0.00001 -0.00691 -0.00010 -0.00701 -2.54162 D56 0.50481 -0.00000 -0.00575 0.00040 -0.00535 0.49946 D57 1.20154 -0.00005 -0.00998 -0.00055 -0.01053 1.19100 D58 -2.04223 -0.00005 -0.00882 -0.00005 -0.00888 -2.05110 D59 -0.22788 -0.00000 -0.00143 -0.00084 -0.00227 -0.23015 D60 -2.56657 0.00001 -0.00207 -0.00007 -0.00214 -2.56871 D61 2.27883 0.00002 0.00211 -0.00063 0.00148 2.28031 D62 -0.05986 0.00003 0.00147 0.00014 0.00161 -0.05826 D63 3.13092 -0.00001 -0.00156 0.00052 -0.00103 3.12989 D64 -0.20389 -0.00000 -0.00161 -0.00004 -0.00164 -0.20553 D65 -0.03001 0.00001 -0.00185 0.00126 -0.00058 -0.03059 D66 2.91836 0.00002 -0.00190 0.00070 -0.00119 2.91717 D67 -2.84599 -0.00001 0.00059 -0.00095 -0.00036 -2.84635 D68 0.46548 0.00000 -0.00125 -0.00023 -0.00148 0.46401 D69 0.48506 0.00001 0.00061 -0.00032 0.00029 0.48535 D70 -2.48666 0.00002 -0.00123 0.00040 -0.00083 -2.48748 D71 -0.25025 -0.00003 -0.00251 0.00077 -0.00175 -0.25200 D72 2.71004 -0.00004 -0.00059 0.00004 -0.00054 2.70950 D73 2.78224 0.00003 0.00634 -0.00025 0.00608 2.78832 D74 -0.25410 0.00003 0.00519 -0.00079 0.00439 -0.24971 D75 -0.04970 -0.00006 0.00207 -0.00045 0.00162 -0.04808 D76 3.07406 -0.00006 0.00093 0.00043 0.00136 3.07543 D77 1.28210 0.00006 0.00200 0.00041 0.00241 1.28451 D78 -1.87732 0.00006 0.00086 0.00129 0.00214 -1.87517 D79 -2.66992 -0.00000 0.00257 -0.00060 0.00197 -2.66795 D80 0.45385 -0.00000 0.00143 0.00028 0.00171 0.45555 D81 0.00707 0.00002 0.00066 -0.00034 0.00032 0.00739 D82 3.13954 -0.00000 0.00101 -0.00096 0.00005 3.13960 D83 -3.12176 -0.00000 0.00026 -0.00001 0.00025 -3.12151 D84 0.01072 -0.00002 0.00061 -0.00063 -0.00002 0.01070 D85 -2.95387 -0.00000 0.00076 -0.00005 0.00071 -2.95317 D86 0.18816 -0.00000 0.00081 -0.00006 0.00075 0.18891 D87 0.19722 0.00001 0.00039 0.00059 0.00098 0.19820 D88 -2.94394 0.00001 0.00045 0.00058 0.00103 -2.94291 D89 -3.13220 -0.00000 0.00010 -0.00003 0.00007 -3.13213 D90 0.02182 -0.00000 0.00014 -0.00015 -0.00001 0.02181 D91 0.00896 -0.00000 0.00004 -0.00002 0.00002 0.00898 D92 -3.12021 -0.00001 0.00009 -0.00014 -0.00005 -3.12026 D93 3.13417 0.00000 -0.00006 0.00001 -0.00005 3.13413 D94 -0.00653 0.00001 -0.00021 0.00027 0.00006 -0.00648 D95 -0.00700 0.00000 -0.00001 0.00001 -0.00000 -0.00700 D96 3.13549 0.00001 -0.00016 0.00026 0.00010 3.13559 D97 -0.00476 -0.00000 -0.00001 -0.00002 -0.00002 -0.00478 D98 -3.14014 -0.00000 -0.00002 -0.00002 -0.00004 -3.14018 D99 3.12462 0.00000 -0.00005 0.00010 0.00005 3.12467 D100 -0.01076 0.00000 -0.00007 0.00010 0.00004 -0.01073 D101 -0.00151 0.00000 -0.00007 0.00007 0.00000 -0.00150 D102 -3.13991 0.00000 -0.00018 0.00011 -0.00006 -3.13997 D103 3.13389 0.00000 -0.00005 0.00007 0.00002 3.13390 D104 -0.00451 0.00000 -0.00016 0.00011 -0.00005 -0.00457 D105 0.00344 -0.00000 0.00011 -0.00009 0.00002 0.00346 D106 -3.13992 -0.00000 0.00002 -0.00006 -0.00004 -3.13996 D107 -3.14135 -0.00000 0.00021 -0.00013 0.00008 -3.14126 D108 -0.00152 -0.00000 0.00013 -0.00010 0.00003 -0.00149 D109 0.00087 0.00000 -0.00007 0.00005 -0.00002 0.00085 D110 3.14156 -0.00001 0.00008 -0.00020 -0.00012 3.14144 D111 -3.13895 0.00000 0.00001 0.00002 0.00004 -3.13892 D112 0.00174 -0.00001 0.00017 -0.00023 -0.00007 0.00168 Item Value Threshold Converged? Maximum Force 0.000375 0.000002 NO RMS Force 0.000074 0.000001 NO Maximum Displacement 0.031216 0.000006 NO RMS Displacement 0.004415 0.000004 NO Predicted change in Energy=-2.983547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729739 5.241317 7.313072 2 9 0 -1.089371 8.018574 3.906834 3 9 0 3.934425 9.704226 4.043390 4 8 0 3.115138 5.631842 4.848948 5 1 0 3.277529 5.420504 3.907757 6 7 0 5.225178 7.480545 0.927131 7 7 0 4.340518 6.057604 2.430913 8 7 0 4.958114 7.085896 3.060805 9 7 0 2.065560 7.506295 8.471378 10 7 0 -0.542907 9.410908 15.371564 11 6 0 4.525029 6.343085 1.154480 12 6 0 5.475406 7.921259 2.148953 13 6 0 4.960425 7.155639 4.512103 14 6 0 3.561601 6.917076 5.051617 15 6 0 2.450046 8.027917 4.951526 16 6 0 1.089793 7.557255 4.619610 17 6 0 0.147083 8.434482 4.224353 18 6 0 0.391373 9.852923 4.371152 19 6 0 1.680789 10.261589 4.339784 20 6 0 2.690355 9.392248 4.467059 21 6 0 3.119496 7.539017 6.305189 22 6 0 2.338041 6.873136 7.367366 23 6 0 1.068650 5.465564 8.878817 24 6 0 1.345563 6.721223 9.344242 25 6 0 0.941639 7.282914 10.647919 26 6 0 0.409074 6.471374 11.657636 27 6 0 0.023687 7.013722 12.872709 28 6 0 0.173137 8.387512 13.096931 29 6 0 0.710787 9.208072 12.099194 30 6 0 1.090619 8.654628 10.886814 31 6 0 -0.222720 8.953927 14.354671 32 1 0 4.141353 5.707821 0.369522 33 1 0 6.011468 8.819741 2.415218 34 1 0 0.854842 6.505258 4.714070 35 1 0 -0.444597 10.489346 4.656912 36 1 0 3.764641 8.311977 6.709734 37 1 0 0.511426 4.673581 9.357262 38 1 0 0.301786 5.403246 11.505110 39 1 0 -0.386363 6.378272 13.649272 40 1 0 0.827159 10.271464 12.275242 41 1 0 1.507479 9.283659 10.109634 42 1 0 5.358217 8.122730 4.805873 43 1 0 5.603792 6.366632 4.909232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.221398 0.000000 3 F 5.955588 5.300811 0.000000 4 O 2.853725 4.925643 4.231367 0.000000 5 H 3.744854 5.081317 4.335918 0.978200 0.000000 6 N 7.616593 7.002973 4.040033 4.821890 4.113543 7 N 5.596246 5.958812 4.007849 2.744034 1.927929 8 N 5.648598 6.177194 2.978098 2.950982 2.513011 9 N 2.566043 5.572349 5.284944 4.211553 5.161979 10 N 9.353593 11.561889 12.184420 11.763846 12.725484 11 C 6.852430 6.473345 4.471229 4.017805 3.160371 12 C 6.919555 6.796757 3.023654 4.254676 3.765346 13 C 4.684804 6.140931 2.787053 2.416714 2.491599 14 C 3.358283 4.914811 2.987261 1.375584 1.904951 15 C 3.723021 3.690385 2.416217 2.488784 2.927932 16 C 3.609409 2.338722 3.610187 2.803895 3.139845 17 C 4.716068 1.342616 3.998619 4.129680 4.357062 18 C 5.631432 2.402713 3.561285 5.046256 5.309517 19 C 5.834892 3.590591 2.340380 4.873516 5.115890 20 C 5.123749 4.060439 1.350754 3.803543 4.053683 21 C 2.868218 4.867919 3.235426 2.399578 3.203241 22 C 1.742358 5.003445 4.648906 2.913265 3.868031 23 C 1.714317 5.991287 7.039906 4.522787 5.439909 24 C 2.542315 6.097330 6.610564 4.952354 5.914367 25 C 3.988787 7.078731 7.644562 6.409227 7.372566 26 C 4.704511 8.044507 8.992006 7.374674 8.330245 27 C 6.079605 9.090409 10.024449 8.709041 9.669343 28 C 6.765692 9.283746 9.891797 9.180322 10.143042 29 C 6.299236 8.471732 8.691029 8.434239 9.382616 30 C 4.983051 7.340099 7.484741 7.049236 7.996835 31 C 8.196321 10.525363 11.143039 10.608313 11.570429 32 H 7.365216 6.724034 5.432438 4.596102 3.653471 33 H 7.424775 7.299911 2.783409 4.947168 4.610520 34 H 3.019570 2.592628 4.490773 2.426929 2.774211 35 H 6.270944 2.661404 4.490953 6.025275 6.333137 36 H 3.732800 5.612822 3.012736 3.326785 4.055732 37 H 2.446492 6.592321 8.078462 5.293625 6.156811 38 H 4.431530 8.155309 9.347287 7.229917 8.159358 39 H 6.776281 9.904540 11.045549 9.500703 10.451724 40 H 7.123213 8.875745 8.817043 9.050457 9.977521 41 H 4.920435 6.842426 6.547233 6.602662 7.517999 42 H 5.268249 6.510800 2.260464 3.352280 3.526740 43 H 4.696069 6.966501 3.830927 2.595564 2.703628 6 7 8 9 10 6 N 0.000000 7 N 2.251388 0.000000 8 N 2.186237 1.354833 0.000000 9 N 8.179212 6.615237 6.149627 0.000000 10 N 15.672867 14.232110 13.682899 7.618676 0.000000 11 C 1.354885 1.320918 2.091269 7.806346 15.401981 12 C 1.322759 2.200155 1.340483 7.195297 14.603993 13 C 3.609388 2.433376 1.452975 4.917220 12.381470 14 C 4.482898 2.865919 2.437639 3.778900 11.382772 15 C 4.919017 3.716115 3.279121 3.579005 10.929210 16 C 5.544520 4.196017 4.197137 3.973768 11.032056 17 C 6.129332 5.143041 5.130160 4.751769 11.211147 18 C 6.391802 5.810742 5.498051 5.012126 11.048861 19 C 5.651823 5.328362 4.739375 4.980939 11.285772 20 C 4.755105 4.241319 3.526974 4.470096 11.373767 21 C 5.775883 4.323829 3.756577 2.409196 9.955718 22 C 7.083864 5.389209 5.045445 1.301530 8.877350 23 C 9.195987 7.254729 7.183500 2.307470 7.766507 24 C 9.299234 7.563350 7.257072 1.377181 6.865081 25 C 10.624570 8.976243 8.586920 2.459762 5.389347 26 C 11.804957 10.037921 9.745609 3.737278 4.831190 27 C 13.037265 11.339325 10.983044 4.876842 3.508819 28 C 13.207943 11.685867 11.194376 5.074796 2.594998 29 C 12.172882 10.797039 10.209598 4.229953 3.510171 30 C 10.847504 9.423834 8.869321 2.846666 4.832531 31 C 14.565345 13.091518 12.565110 6.476496 1.159924 32 H 2.151315 2.100321 3.131963 8.554736 16.146716 33 H 2.150837 3.228269 2.128979 7.346591 14.531903 34 H 5.864464 4.190840 4.461756 4.072502 11.134572 35 H 7.423645 6.891498 6.581817 5.454322 10.769237 36 H 6.021872 4.870538 4.030178 2.576701 9.736012 37 H 10.058112 8.034412 8.076984 3.350282 7.728241 38 H 11.851102 9.953924 9.788718 4.091118 5.632435 39 H 13.948379 12.177759 11.881911 5.839088 3.491085 40 H 12.486450 11.269921 10.588602 4.863042 3.493544 41 H 10.069303 8.797516 8.150033 2.480798 5.648733 42 H 3.933794 3.307702 2.068905 4.965633 12.170313 43 H 4.152262 2.798825 2.085887 5.148475 12.510393 11 12 13 14 15 11 C 0.000000 12 C 2.093520 0.000000 13 C 3.481875 2.536899 0.000000 14 C 4.055285 3.618907 1.518122 0.000000 15 C 4.643466 4.125360 2.693689 1.574656 0.000000 16 C 5.028139 5.046806 3.892897 2.589652 1.477153 17 C 5.741469 5.741228 4.988637 3.826986 2.449023 18 C 6.305002 5.875107 5.307677 4.374080 2.811693 19 C 5.795735 4.967495 4.520247 3.902554 2.440343 20 C 4.861749 3.910746 3.187110 2.688356 1.467603 21 C 5.471342 4.792778 2.598299 1.467553 1.587322 22 C 6.607860 6.178466 3.887059 2.619489 2.679989 23 C 8.507760 8.410767 6.088551 4.792614 4.888509 24 C 8.793418 8.382594 6.050249 4.834854 4.714158 25 C 10.190650 9.653753 7.335875 6.190043 5.939631 26 C 11.281570 10.871289 8.499508 7.333250 7.180550 27 C 12.570948 12.064154 9.710368 8.584618 8.346314 28 C 12.874036 12.173318 9.906307 8.852737 8.465297 29 C 11.939152 11.106970 8.935091 7.940034 7.450298 30 C 10.576234 9.803795 7.606530 6.570720 6.121148 31 C 14.268940 13.509796 11.268317 10.247764 9.819384 32 H 1.080244 3.137735 4.464083 4.870362 5.407230 33 H 3.151632 1.079597 2.875909 4.070943 4.443373 34 H 5.115394 5.471243 4.161682 2.758637 2.218007 35 H 7.359055 6.923248 6.352073 5.382057 3.811088 36 H 5.942691 4.886727 2.756192 2.176310 2.213627 37 H 9.283420 9.335321 7.030630 5.733709 5.866884 38 H 11.218495 10.983825 8.583469 7.386857 7.379253 39 H 13.425455 12.999941 10.615097 9.476096 9.296092 40 H 12.360330 11.387335 9.330518 8.420799 7.829692 41 H 9.896836 8.998501 6.912572 5.950098 5.391789 42 H 4.146566 2.667123 1.086188 2.177572 2.913360 43 H 3.906718 3.170566 1.092778 2.119859 3.564795 16 17 18 19 20 16 C 0.000000 17 C 1.347018 0.000000 18 C 2.412388 1.446790 0.000000 19 C 2.782266 2.388283 1.352991 0.000000 20 C 2.439728 2.728453 2.346644 1.338348 0.000000 21 C 2.638409 3.737242 4.066609 3.653094 2.645251 22 C 3.094560 4.137225 4.652520 4.591279 3.857698 23 C 4.745151 5.597124 6.326663 6.631695 6.124735 24 C 4.804843 5.530360 5.953961 6.139313 5.720993 25 C 6.036366 6.574164 6.804818 7.015085 6.760941 26 C 7.153762 7.692602 8.032934 8.338701 8.089508 27 C 8.339404 8.765150 8.970659 9.279301 9.133645 28 C 8.567062 8.872741 8.850665 9.081454 9.045473 29 C 7.668965 7.932801 7.761475 7.890453 7.886831 30 C 6.362552 6.732542 6.661734 6.767143 6.657063 31 C 9.921935 10.150366 10.042706 10.277708 10.317122 32 H 5.549385 6.184545 6.874392 6.523355 5.698264 33 H 5.538601 6.149179 6.039752 4.953551 3.945581 34 H 1.082045 2.112499 3.396948 3.864234 3.429991 35 H 3.309518 2.181664 1.088825 2.160951 3.326799 36 H 3.477504 4.390769 4.384338 3.709460 2.711212 37 H 5.576327 6.373687 7.190360 7.600547 7.136360 38 H 7.257466 7.888077 8.408389 8.766244 8.435139 39 H 9.225173 9.661349 9.937886 10.296593 10.142154 40 H 8.126783 8.285760 7.927151 7.981245 8.075410 41 H 5.770207 6.099862 5.873664 5.854703 5.766250 42 H 4.309745 5.252740 5.277508 4.279654 2.973880 43 H 4.677355 5.875434 6.293891 5.557419 4.223504 21 22 23 24 25 21 C 0.000000 22 C 1.477256 0.000000 23 C 3.889567 2.424272 0.000000 24 C 3.612681 2.217235 1.367472 0.000000 25 C 4.864971 3.588856 2.539412 1.475881 0.000000 26 C 6.093843 4.721096 3.027957 2.508231 1.400625 27 C 7.279580 5.973676 4.409072 3.779285 2.421733 28 C 7.451760 6.309364 5.208859 4.270103 2.794351 29 C 6.492928 5.521783 4.950279 3.765252 2.421926 30 C 5.133440 4.137184 3.768642 2.486479 1.400309 31 C 8.829866 7.727200 6.619765 5.705162 4.229424 32 H 6.295206 7.319816 9.050320 9.454577 10.879547 33 H 5.013545 6.465841 8.801139 8.613119 9.789911 34 H 2.954484 3.061893 4.297882 4.661110 5.985219 35 H 4.911621 5.307223 6.734447 6.274910 6.935058 36 H 1.085051 2.130241 4.480552 3.914469 4.953545 37 H 4.932332 3.483425 1.080114 2.211061 2.942702 38 H 6.288098 4.840232 2.736673 2.737861 2.162716 39 H 8.220336 6.865101 5.070241 4.653006 3.404422 40 H 6.954323 6.157812 5.889880 4.632895 3.404808 41 H 4.485105 3.744394 4.035508 2.679201 2.147768 42 H 2.756909 4.152613 6.484581 6.217911 7.371632 43 H 3.081381 4.118749 6.094016 6.158535 7.450353 26 27 28 29 30 26 C 0.000000 27 C 1.385305 0.000000 28 C 2.408075 1.399968 0.000000 29 C 2.788463 2.426027 1.399238 0.000000 30 C 2.413559 2.788315 2.407850 1.385799 0.000000 31 C 3.719709 2.453838 1.435074 2.454221 3.720278 32 H 11.913624 13.228388 13.598325 12.712425 11.340374 33 H 11.060014 12.185005 12.180802 11.046601 9.798467 34 H 6.957942 8.216614 8.618582 7.865495 6.540501 35 H 8.116834 8.933005 8.719703 7.639643 6.673437 36 H 6.255348 7.325467 7.328090 6.259017 4.971499 37 H 2.921344 4.251178 5.281368 5.302786 4.303920 38 H 1.084283 2.131032 3.384714 3.872585 3.402357 39 H 2.146626 1.083968 2.157583 3.407968 3.872266 40 H 3.872585 3.408140 2.156894 1.084130 2.147394 41 H 3.392897 3.871542 3.392270 2.144477 1.083264 42 H 8.612064 9.734524 9.782475 8.716026 7.448030 43 H 8.516866 9.745423 10.030672 9.149362 7.831675 31 32 33 34 35 31 C 0.000000 32 H 15.005557 0.000000 33 H 13.469730 4.167283 0.000000 34 H 10.004914 5.505648 6.101831 0.000000 35 H 9.821063 7.891492 7.035165 4.191035 0.000000 36 H 8.646167 6.864534 4.873286 3.964068 5.164562 37 H 6.620757 9.748102 9.779216 5.003219 7.538593 38 H 4.582841 11.782885 11.264947 6.902067 8.562904 39 H 2.675512 14.046405 13.156632 9.021892 9.887712 40 H 2.676224 13.174099 11.234083 8.447271 7.726823 41 H 4.595939 10.704844 8.927775 6.103897 5.915780 42 H 11.091316 5.195551 2.574449 4.785921 6.268630 43 H 11.395554 4.814741 3.521938 4.754979 7.324168 36 37 38 39 40 36 H 0.000000 37 H 5.552543 0.000000 38 H 6.591488 2.278072 0.000000 39 H 8.314279 4.704609 2.453906 0.000000 40 H 6.591151 6.320647 4.956678 4.303200 0.000000 41 H 4.195029 4.776086 4.296353 4.955497 2.475571 42 H 2.489977 7.490204 8.822861 10.688734 8.996612 43 H 3.226244 6.970192 8.517335 10.595772 9.608436 41 42 43 41 H 0.000000 42 H 6.656262 0.000000 43 H 7.234155 1.776195 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3260774 0.0643727 0.0619618 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0201278890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9859750501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.001872 0.000649 -0.000530 Rot= 1.000000 -0.000024 0.000042 -0.000005 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3309 1206. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1952 1827. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31451389 A.U. after 11 cycles NFock= 11 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 -0.000044550 -0.000092261 0.000003241 2 9 -0.000308036 -0.000184628 -0.000043643 3 9 -0.000312797 -0.000074908 0.000135904 4 8 -0.000015348 -0.000025986 -0.000173949 5 1 -0.000001770 0.000014118 0.000185302 6 7 0.000075858 0.000131935 -0.000584717 7 7 0.000005357 0.000029057 0.000232834 8 7 0.000196202 -0.000191846 -0.000458675 9 7 -0.000034543 0.000066460 0.000179949 10 7 -0.000022903 0.000056587 0.000056103 11 6 0.000057797 0.000071748 0.000331982 12 6 -0.000240710 -0.000114152 0.000461015 13 6 -0.000332660 0.000095194 -0.000003314 14 6 0.000396894 -0.000110020 -0.000062815 15 6 -0.000104922 0.000108169 0.000339820 16 6 -0.000134998 0.000112644 -0.000067253 17 6 0.000500371 0.000103570 0.000085167 18 6 -0.000181482 0.000031304 -0.000053441 19 6 -0.000025614 0.000081148 -0.000002919 20 6 0.000404686 0.000010377 -0.000130559 21 6 -0.000213422 -0.000067868 -0.000130896 22 6 0.000011604 -0.000141867 -0.000016680 23 6 0.000041122 0.000121765 -0.000055019 24 6 0.000069634 0.000044279 -0.000035021 25 6 0.000004789 0.000174692 0.000001159 26 6 0.000063738 -0.000033504 -0.000143452 27 6 -0.000053992 0.000168650 0.000203142 28 6 0.000025333 -0.000124939 -0.000154083 29 6 -0.000065594 0.000146113 0.000210523 30 6 0.000008157 -0.000328937 -0.000133432 31 6 0.000004667 -0.000050531 0.000026481 32 1 0.000013345 0.000022591 0.000000735 33 1 0.000022905 -0.000027351 -0.000005989 34 1 -0.000000536 -0.000007066 -0.000039548 35 1 0.000068325 0.000001968 0.000010432 36 1 0.000007644 0.000038311 -0.000042938 37 1 0.000034736 -0.000036635 -0.000067852 38 1 -0.000004985 0.000016516 0.000012937 39 1 0.000011354 0.000008838 -0.000027309 40 1 -0.000001856 -0.000049213 -0.000019588 41 1 -0.000000034 0.000027158 -0.000013224 42 1 0.000040985 -0.000014123 0.000002044 43 1 0.000035248 -0.000007359 -0.000012453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584717 RMS 0.000151304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353534 RMS 0.000072801 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= -3.17D-06 DEPred=-2.98D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 5.0454D-01 9.5026D-02 Trust test= 1.06D+00 RLast= 3.17D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00567 0.01053 0.01090 0.01123 Eigenvalues --- 0.01451 0.01523 0.01634 0.01683 0.01707 Eigenvalues --- 0.01787 0.01812 0.01838 0.01920 0.02076 Eigenvalues --- 0.02098 0.02106 0.02133 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02215 0.02217 Eigenvalues --- 0.02290 0.02376 0.02386 0.02472 0.02488 Eigenvalues --- 0.02525 0.02548 0.02676 0.02774 0.02944 Eigenvalues --- 0.03709 0.04651 0.05229 0.05697 0.06573 Eigenvalues --- 0.06799 0.09130 0.09332 0.10781 0.12563 Eigenvalues --- 0.12804 0.15803 0.15867 0.15975 0.15999 Eigenvalues --- 0.15999 0.16001 0.16006 0.16011 0.16150 Eigenvalues --- 0.16626 0.17551 0.17943 0.20360 0.20896 Eigenvalues --- 0.21996 0.22752 0.22948 0.23235 0.23363 Eigenvalues --- 0.23863 0.24071 0.24230 0.24374 0.24634 Eigenvalues --- 0.24911 0.24991 0.25000 0.25641 0.26033 Eigenvalues --- 0.29231 0.30057 0.30573 0.31068 0.32857 Eigenvalues --- 0.33206 0.33405 0.34251 0.34556 0.34997 Eigenvalues --- 0.35035 0.35159 0.35258 0.35329 0.35382 Eigenvalues --- 0.35426 0.35452 0.35584 0.35711 0.35734 Eigenvalues --- 0.35920 0.35969 0.36273 0.38400 0.40472 Eigenvalues --- 0.41944 0.42550 0.42616 0.45808 0.46408 Eigenvalues --- 0.46817 0.47811 0.48009 0.49329 0.49492 Eigenvalues --- 0.50210 0.51134 0.52010 0.53035 0.54205 Eigenvalues --- 0.55017 0.56790 0.57643 0.58889 0.61897 Eigenvalues --- 0.63961 0.70336 1.28386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.25892564D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46915 -0.35045 -0.08623 0.07300 -0.17631 RFO-DIIS coefs: -0.01725 0.00031 0.14456 -0.01896 -0.03782 Iteration 1 RMS(Cart)= 0.00255244 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29258 -0.00000 0.00030 -0.00015 0.00015 3.29273 R2 3.23959 -0.00005 -0.00016 -0.00003 -0.00018 3.23940 R3 2.53718 0.00035 -0.00016 0.00043 0.00027 2.53744 R4 2.55255 -0.00035 0.00028 -0.00042 -0.00013 2.55242 R5 1.84853 -0.00018 -0.00046 0.00004 -0.00042 1.84811 R6 2.59948 0.00002 0.00016 -0.00011 0.00005 2.59953 R7 2.56036 0.00010 0.00031 -0.00000 0.00031 2.56067 R8 2.49965 0.00024 0.00011 0.00025 0.00035 2.50001 R9 2.56026 -0.00030 0.00010 -0.00029 -0.00019 2.56007 R10 2.49617 -0.00000 -0.00016 0.00006 -0.00010 2.49608 R11 2.53315 -0.00021 -0.00004 -0.00024 -0.00028 2.53287 R12 2.74573 0.00003 0.00006 -0.00002 0.00004 2.74577 R13 2.45953 0.00013 0.00005 0.00008 0.00013 2.45966 R14 2.60249 -0.00012 0.00036 -0.00028 0.00008 2.60257 R15 2.19194 0.00008 0.00012 -0.00003 0.00009 2.19203 R16 2.04136 -0.00002 -0.00011 0.00005 -0.00006 2.04131 R17 2.04014 -0.00001 -0.00013 0.00005 -0.00008 2.04006 R18 2.86883 -0.00011 0.00026 -0.00032 -0.00006 2.86877 R19 2.05260 0.00000 -0.00017 0.00003 -0.00015 2.05245 R20 2.06505 0.00002 -0.00036 0.00022 -0.00014 2.06491 R21 2.97567 0.00016 0.00036 0.00082 0.00118 2.97685 R22 2.77327 0.00003 -0.00028 0.00007 -0.00021 2.77307 R23 2.79141 -0.00001 -0.00054 0.00007 -0.00047 2.79095 R24 2.77337 0.00002 -0.00021 0.00016 -0.00004 2.77333 R25 2.99960 -0.00009 -0.00038 -0.00031 -0.00069 2.99891 R26 2.54550 -0.00013 0.00019 -0.00019 0.00000 2.54550 R27 2.04477 0.00000 -0.00006 0.00005 -0.00001 2.04476 R28 2.73404 0.00003 -0.00008 -0.00009 -0.00017 2.73386 R29 2.55678 0.00006 0.00033 0.00003 0.00035 2.55713 R30 2.05758 -0.00005 -0.00004 -0.00004 -0.00008 2.05750 R31 2.52911 0.00012 -0.00008 0.00022 0.00014 2.52926 R32 2.79161 0.00000 0.00015 -0.00006 0.00008 2.79169 R33 2.05045 0.00002 -0.00016 0.00012 -0.00004 2.05041 R34 2.58415 0.00003 -0.00002 0.00001 -0.00001 2.58414 R35 2.04112 -0.00002 -0.00013 0.00005 -0.00008 2.04104 R36 2.78901 0.00003 0.00002 0.00003 0.00005 2.78906 R37 2.64680 -0.00001 0.00019 -0.00012 0.00007 2.64687 R38 2.64620 -0.00019 0.00035 -0.00040 -0.00005 2.64615 R39 2.61785 0.00017 -0.00013 0.00025 0.00012 2.61797 R40 2.04900 -0.00002 -0.00021 0.00008 -0.00013 2.04887 R41 2.64556 -0.00013 0.00023 -0.00027 -0.00003 2.64553 R42 2.04840 -0.00003 -0.00012 0.00002 -0.00011 2.04829 R43 2.64418 -0.00005 0.00019 -0.00015 0.00004 2.64422 R44 2.71190 0.00008 -0.00031 0.00027 -0.00004 2.71186 R45 2.61878 0.00018 -0.00022 0.00031 0.00009 2.61887 R46 2.04871 -0.00005 -0.00009 -0.00004 -0.00012 2.04859 R47 2.04707 0.00003 -0.00015 0.00011 -0.00003 2.04704 A1 1.55446 -0.00010 0.00027 -0.00029 -0.00002 1.55444 A2 1.86475 0.00003 -0.00010 0.00037 0.00027 1.86501 A3 1.79515 -0.00035 0.00008 -0.00049 -0.00041 1.79474 A4 1.79421 -0.00013 0.00006 -0.00023 -0.00017 1.79404 A5 1.90989 0.00016 0.00011 0.00014 0.00025 1.91014 A6 2.09618 -0.00012 -0.00045 0.00009 -0.00035 2.09582 A7 2.27697 -0.00004 0.00034 -0.00026 0.00009 2.27706 A8 1.94954 -0.00005 -0.00007 -0.00004 -0.00012 1.94942 A9 1.99959 0.00022 -0.00012 0.00038 0.00026 1.99985 A10 2.15953 -0.00013 0.00024 -0.00035 -0.00011 2.15943 A11 2.12406 -0.00009 -0.00012 -0.00003 -0.00015 2.12391 A12 1.92592 0.00010 -0.00013 0.00020 0.00007 1.92599 A13 2.21308 -0.00005 0.00042 -0.00025 0.00017 2.21325 A14 2.14418 -0.00005 -0.00028 0.00004 -0.00024 2.14394 A15 1.92406 0.00005 -0.00019 0.00020 0.00001 1.92408 A16 1.88964 0.00001 0.00039 -0.00012 0.00027 1.88990 A17 1.90633 -0.00007 0.00020 -0.00036 -0.00016 1.90617 A18 1.96194 -0.00001 0.00044 -0.00011 0.00033 1.96227 A19 1.87535 0.00002 -0.00069 0.00046 -0.00022 1.87513 A20 1.90599 -0.00001 -0.00016 -0.00009 -0.00025 1.90574 A21 1.97525 -0.00003 -0.00003 0.00006 0.00002 1.97528 A22 2.00495 0.00006 -0.00054 0.00027 -0.00028 2.00467 A23 2.00869 -0.00002 0.00006 -0.00022 -0.00016 2.00854 A24 2.11412 -0.00002 0.00012 -0.00002 0.00010 2.11423 A25 2.11128 0.00007 0.00052 0.00009 0.00061 2.11189 A26 2.02589 0.00005 -0.00031 -0.00021 -0.00053 2.02536 A27 2.16664 -0.00003 -0.00100 0.00029 -0.00071 2.16593 A28 1.95284 -0.00004 0.00019 -0.00009 0.00010 1.95294 A29 2.07357 0.00004 0.00051 0.00036 0.00087 2.07444 A30 2.09299 0.00001 0.00063 -0.00022 0.00040 2.09340 A31 2.09774 0.00003 0.00045 -0.00009 0.00037 2.09811 A32 2.08302 -0.00000 -0.00023 0.00013 -0.00010 2.08292 A33 2.10227 -0.00003 -0.00022 -0.00003 -0.00026 2.10201 A34 2.10850 -0.00014 0.00010 -0.00042 -0.00032 2.10818 A35 2.07510 0.00006 0.00033 0.00000 0.00033 2.07543 A36 2.08350 0.00008 -0.00043 0.00037 -0.00006 2.08344 A37 2.04282 -0.00007 0.00003 0.00005 0.00007 2.04290 A38 2.06014 0.00008 -0.00006 0.00017 0.00012 2.06025 A39 2.16667 -0.00002 0.00011 -0.00031 -0.00020 2.16647 A40 2.11822 -0.00002 -0.00014 -0.00014 -0.00028 2.11794 A41 2.05903 -0.00001 -0.00064 0.00025 -0.00039 2.05864 A42 2.11169 -0.00000 0.00014 -0.00028 -0.00014 2.11155 A43 2.10799 0.00001 0.00052 0.00007 0.00060 2.10859 A44 2.19261 0.00003 -0.00018 0.00025 0.00007 2.19269 A45 2.02779 -0.00007 -0.00046 -0.00003 -0.00049 2.02730 A46 2.12811 0.00004 -0.00005 0.00018 0.00013 2.12824 A47 1.92762 -0.00009 0.00009 -0.00048 -0.00038 1.92724 A48 1.94717 0.00002 0.00032 -0.00018 0.00015 1.94732 A49 1.99210 0.00007 -0.00022 0.00024 0.00001 1.99211 A50 2.19498 0.00002 -0.00023 0.00015 -0.00008 2.19490 A51 2.09598 -0.00009 0.00045 -0.00038 0.00007 2.09604 A52 1.93144 0.00011 -0.00022 0.00031 0.00008 1.93153 A53 2.10319 -0.00014 0.00021 -0.00047 -0.00025 2.10294 A54 2.24848 0.00002 0.00001 0.00016 0.00017 2.24865 A55 1.99720 -0.00004 0.00023 -0.00020 0.00003 1.99723 A56 2.07828 -0.00002 0.00011 -0.00007 0.00004 2.07833 A57 2.20767 0.00006 -0.00035 0.00027 -0.00008 2.20759 A58 2.11805 0.00005 -0.00029 0.00023 -0.00006 2.11799 A59 2.08793 -0.00001 0.00010 -0.00006 0.00004 2.08797 A60 2.07721 -0.00004 0.00020 -0.00018 0.00002 2.07723 A61 2.10744 0.00002 -0.00011 0.00008 -0.00003 2.10741 A62 2.10249 0.00000 0.00020 -0.00007 0.00013 2.10262 A63 2.07319 -0.00002 -0.00008 -0.00001 -0.00010 2.07309 A64 2.08859 -0.00000 -0.00022 0.00010 -0.00012 2.08847 A65 2.09914 -0.00001 -0.00016 0.00003 -0.00013 2.09901 A66 2.09544 0.00001 0.00038 -0.00013 0.00025 2.09569 A67 2.09703 0.00000 0.00046 -0.00020 0.00026 2.09729 A68 2.09236 0.00000 -0.00024 0.00014 -0.00010 2.09226 A69 2.09379 -0.00000 -0.00022 0.00006 -0.00016 2.09363 A70 2.08856 -0.00002 -0.00033 0.00009 -0.00025 2.08832 A71 2.09517 0.00002 0.00036 -0.00009 0.00028 2.09545 A72 2.09945 -0.00000 -0.00003 0.00000 -0.00003 2.09942 A73 2.10750 0.00005 0.00001 0.00011 0.00012 2.10762 A74 2.07987 -0.00001 0.00023 -0.00010 0.00013 2.08000 A75 2.09582 -0.00004 -0.00024 -0.00001 -0.00025 2.09556 A76 3.14080 0.00006 0.00074 -0.00017 0.00057 3.14137 A77 3.14162 -0.00002 0.00020 -0.00111 -0.00091 3.14071 D1 0.00646 0.00000 0.00081 -0.00044 0.00036 0.00683 D2 3.13091 0.00001 0.00023 0.00019 0.00042 3.13133 D3 -0.00751 -0.00000 -0.00078 0.00045 -0.00033 -0.00784 D4 3.12260 0.00000 -0.00028 0.00024 -0.00004 3.12256 D5 -0.85865 0.00004 0.00221 0.00031 0.00252 -0.85613 D6 1.67066 0.00005 0.00162 0.00073 0.00235 1.67300 D7 2.89504 -0.00003 0.00124 0.00037 0.00161 2.89665 D8 -0.00767 0.00000 -0.00004 0.00032 0.00028 -0.00739 D9 3.13466 -0.00000 -0.00011 -0.00009 -0.00020 3.13446 D10 0.00602 0.00000 0.00014 0.00001 0.00015 0.00617 D11 -3.13190 -0.00001 -0.00097 0.00025 -0.00072 -3.13262 D12 -0.00187 0.00001 0.00015 0.00049 0.00064 -0.00123 D13 3.12328 -0.00001 0.00050 -0.00092 -0.00042 3.12287 D14 0.00602 -0.00001 -0.00007 -0.00051 -0.00057 0.00545 D15 -3.13630 -0.00000 0.00000 -0.00010 -0.00010 -3.13640 D16 -0.00279 -0.00001 -0.00019 -0.00033 -0.00052 -0.00331 D17 3.13530 0.00001 0.00087 -0.00056 0.00031 3.13561 D18 -3.12570 0.00002 -0.00058 0.00127 0.00069 -3.12501 D19 0.01240 0.00004 0.00048 0.00104 0.00152 0.01392 D20 -0.83037 -0.00001 -0.00339 0.00005 -0.00334 -0.83370 D21 -2.98308 -0.00003 -0.00406 0.00013 -0.00393 -2.98701 D22 1.22640 0.00001 -0.00421 0.00052 -0.00370 1.22270 D23 2.29085 -0.00004 -0.00295 -0.00169 -0.00465 2.28621 D24 0.13814 -0.00007 -0.00363 -0.00161 -0.00524 0.13290 D25 -1.93557 -0.00002 -0.00378 -0.00123 -0.00501 -1.94057 D26 -0.00348 -0.00001 -0.00059 0.00030 -0.00029 -0.00377 D27 -3.12899 -0.00001 -0.00005 -0.00030 -0.00035 -3.12933 D28 -0.00257 0.00001 -0.00003 0.00006 0.00003 -0.00254 D29 -3.13553 0.00002 0.00014 0.00024 0.00038 -3.13515 D30 1.17987 -0.00005 -0.00046 0.00002 -0.00044 1.17943 D31 -1.30675 -0.00009 0.00045 -0.00054 -0.00010 -1.30685 D32 -2.61385 -0.00001 0.00038 -0.00016 0.00022 -2.61363 D33 -2.99331 -0.00001 0.00020 -0.00006 0.00014 -2.99318 D34 0.80325 -0.00005 0.00110 -0.00063 0.00048 0.80373 D35 -0.50385 0.00003 0.00104 -0.00024 0.00079 -0.50305 D36 -0.89589 -0.00001 -0.00018 0.00006 -0.00012 -0.89601 D37 2.90067 -0.00005 0.00072 -0.00050 0.00022 2.90089 D38 1.59357 0.00003 0.00065 -0.00012 0.00054 1.59411 D39 -0.02784 -0.00008 -0.00056 -0.00102 -0.00158 -0.02942 D40 -2.58365 -0.00004 0.00153 -0.00094 0.00059 -2.58306 D41 2.44850 -0.00007 -0.00130 -0.00052 -0.00182 2.44668 D42 -0.10731 -0.00003 0.00079 -0.00044 0.00035 -0.10696 D43 0.07765 0.00003 0.00088 0.00009 0.00096 0.07861 D44 2.67650 -0.00000 0.00029 0.00012 0.00041 2.67690 D45 -2.40024 -0.00000 0.00005 0.00017 0.00023 -2.40001 D46 0.19861 -0.00004 -0.00053 0.00020 -0.00033 0.19828 D47 -2.88546 0.00003 0.00387 0.00006 0.00393 -2.88153 D48 0.27482 0.00001 0.00352 -0.00041 0.00311 0.27793 D49 -0.25955 -0.00001 0.00166 0.00012 0.00178 -0.25778 D50 2.90072 -0.00003 0.00130 -0.00035 0.00096 2.90168 D51 2.29828 0.00000 0.00396 0.00011 0.00408 2.30236 D52 -0.82462 -0.00001 0.00361 -0.00036 0.00326 -0.82136 D53 0.03527 -0.00002 -0.00514 -0.00023 -0.00536 0.02991 D54 3.07635 -0.00002 -0.00482 0.00019 -0.00463 3.07172 D55 -2.54162 -0.00001 -0.00299 -0.00010 -0.00309 -2.54472 D56 0.49946 -0.00000 -0.00268 0.00031 -0.00236 0.49709 D57 1.19100 -0.00003 -0.00528 -0.00031 -0.00559 1.18541 D58 -2.05110 -0.00003 -0.00497 0.00010 -0.00487 -2.05597 D59 -0.23015 -0.00001 -0.00066 -0.00093 -0.00159 -0.23174 D60 -2.56871 0.00002 -0.00125 -0.00025 -0.00150 -2.57021 D61 2.28031 -0.00001 0.00168 -0.00087 0.00082 2.28112 D62 -0.05826 0.00002 0.00109 -0.00020 0.00090 -0.05736 D63 3.12989 0.00001 -0.00084 0.00036 -0.00048 3.12942 D64 -0.20553 0.00000 -0.00084 0.00009 -0.00075 -0.20628 D65 -0.03059 0.00002 -0.00048 0.00083 0.00035 -0.03024 D66 2.91717 0.00002 -0.00048 0.00056 0.00008 2.91725 D67 -2.84635 -0.00004 0.00083 -0.00102 -0.00019 -2.84654 D68 0.46401 0.00000 0.00034 -0.00043 -0.00009 0.46391 D69 0.48535 -0.00001 0.00086 -0.00071 0.00015 0.48550 D70 -2.48748 0.00003 0.00037 -0.00012 0.00024 -2.48724 D71 -0.25200 0.00002 -0.00203 0.00122 -0.00080 -0.25280 D72 2.70950 -0.00001 -0.00152 0.00065 -0.00087 2.70863 D73 2.78832 0.00000 0.00323 -0.00054 0.00270 2.79102 D74 -0.24971 -0.00000 0.00296 -0.00100 0.00196 -0.24775 D75 -0.04808 -0.00007 0.00004 -0.00036 -0.00032 -0.04840 D76 3.07543 -0.00006 -0.00057 0.00032 -0.00026 3.07517 D77 1.28451 0.00007 0.00030 0.00038 0.00068 1.28519 D78 -1.87517 0.00008 -0.00031 0.00106 0.00074 -1.87443 D79 -2.66795 -0.00001 0.00080 -0.00042 0.00038 -2.66757 D80 0.45555 -0.00001 0.00019 0.00026 0.00045 0.45600 D81 0.00739 -0.00000 0.00064 -0.00039 0.00025 0.00763 D82 3.13960 -0.00001 0.00045 -0.00059 -0.00014 3.13946 D83 -3.12151 -0.00000 0.00008 -0.00015 -0.00006 -3.12157 D84 0.01070 -0.00002 -0.00010 -0.00035 -0.00045 0.01025 D85 -2.95317 -0.00000 0.00029 0.00009 0.00038 -2.95279 D86 0.18891 -0.00000 0.00029 0.00013 0.00042 0.18932 D87 0.19820 0.00001 0.00048 0.00031 0.00078 0.19898 D88 -2.94291 0.00001 0.00048 0.00034 0.00082 -2.94209 D89 -3.13213 0.00000 -0.00002 0.00005 0.00003 -3.13210 D90 0.02181 -0.00000 -0.00012 0.00005 -0.00007 0.02174 D91 0.00898 0.00000 -0.00002 0.00002 -0.00000 0.00898 D92 -3.12026 -0.00000 -0.00012 0.00002 -0.00010 -3.12037 D93 3.13413 -0.00000 0.00004 -0.00007 -0.00003 3.13410 D94 -0.00648 0.00000 0.00011 0.00001 0.00012 -0.00636 D95 -0.00700 -0.00000 0.00004 -0.00004 0.00001 -0.00699 D96 3.13559 0.00000 0.00011 0.00004 0.00015 3.13574 D97 -0.00478 -0.00000 -0.00002 -0.00002 -0.00004 -0.00482 D98 -3.14018 -0.00000 -0.00004 0.00002 -0.00002 -3.14020 D99 3.12467 0.00000 0.00009 -0.00002 0.00006 3.12473 D100 -0.01073 0.00000 0.00006 0.00002 0.00008 -0.01065 D101 -0.00150 0.00000 0.00003 0.00005 0.00007 -0.00143 D102 -3.13997 0.00000 -0.00004 0.00014 0.00010 -3.13987 D103 3.13390 0.00000 0.00005 0.00001 0.00005 3.13396 D104 -0.00457 0.00000 -0.00001 0.00010 0.00008 -0.00448 D105 0.00346 -0.00000 -0.00000 -0.00006 -0.00007 0.00339 D106 -3.13996 -0.00000 -0.00005 0.00000 -0.00005 -3.14001 D107 -3.14126 -0.00000 0.00006 -0.00015 -0.00009 -3.14136 D108 -0.00149 -0.00000 0.00001 -0.00009 -0.00008 -0.00157 D109 0.00085 0.00000 -0.00003 0.00006 0.00003 0.00088 D110 3.14144 -0.00000 -0.00010 -0.00002 -0.00012 3.14133 D111 -3.13892 0.00000 0.00002 -0.00001 0.00001 -3.13891 D112 0.00168 -0.00000 -0.00005 -0.00008 -0.00013 0.00154 Item Value Threshold Converged? Maximum Force 0.000354 0.000002 NO RMS Force 0.000073 0.000001 NO Maximum Displacement 0.016639 0.000006 NO RMS Displacement 0.002552 0.000004 NO Predicted change in Energy=-2.070822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730023 5.241350 7.313786 2 9 0 -1.087030 8.018385 3.901077 3 9 0 3.937411 9.704809 4.049675 4 8 0 3.114324 5.632372 4.849304 5 1 0 3.277969 5.420351 3.908717 6 7 0 5.220081 7.481712 0.926679 7 7 0 4.342024 6.055453 2.431615 8 7 0 4.957202 7.085565 3.060683 9 7 0 2.066386 7.506222 8.472443 10 7 0 -0.543767 9.410584 15.372008 11 6 0 4.524213 6.341638 1.155060 12 6 0 5.470197 7.922997 2.148521 13 6 0 4.960353 7.155192 4.512010 14 6 0 3.561756 6.917249 5.052292 15 6 0 2.450156 8.029007 4.953075 16 6 0 1.090474 7.558581 4.619589 17 6 0 0.148802 8.435172 4.220463 18 6 0 0.392936 9.853749 4.365292 19 6 0 1.682621 10.262339 4.336125 20 6 0 2.691637 9.392956 4.468178 21 6 0 3.119794 7.539080 6.305842 22 6 0 2.338550 6.873167 7.368214 23 6 0 1.068833 5.465639 8.879376 24 6 0 1.346163 6.721082 9.345126 25 6 0 0.942030 7.282613 10.648836 26 6 0 0.409647 6.470789 11.658475 27 6 0 0.023999 7.012970 12.873616 28 6 0 0.173113 8.386789 13.097787 29 6 0 0.710519 9.207744 12.100214 30 6 0 1.090557 8.654333 10.887829 31 6 0 -0.222864 8.953006 14.355554 32 1 0 4.141619 5.705168 0.370594 33 1 0 6.003853 8.822911 2.414619 34 1 0 0.854955 6.506824 4.715246 35 1 0 -0.443463 10.490851 4.648107 36 1 0 3.765500 8.311656 6.710169 37 1 0 0.511480 4.673605 9.357489 38 1 0 0.302580 5.402708 11.505950 39 1 0 -0.385882 6.377275 13.649986 40 1 0 0.826591 10.271117 12.276175 41 1 0 1.507115 9.283675 10.110763 42 1 0 5.359267 8.121695 4.805903 43 1 0 5.603273 6.365622 4.908539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224394 0.000000 3 F 5.953944 5.301991 0.000000 4 O 2.853570 4.923775 4.231030 0.000000 5 H 3.744686 5.079670 4.337201 0.977976 0.000000 6 N 7.615437 6.993905 4.042339 4.820919 4.112610 7 N 5.596509 5.957100 4.012434 2.744352 1.928056 8 N 5.648425 6.173261 2.979684 2.950785 2.512354 9 N 2.566179 5.577072 5.281609 4.211488 5.162014 10 N 9.353479 11.567870 12.180425 11.763665 12.725355 11 C 6.851864 6.468240 4.475941 4.017248 3.159829 12 C 6.918100 6.788061 3.023024 4.253391 3.763960 13 C 4.684846 6.139151 2.785805 2.416727 2.490793 14 C 3.358309 4.914164 2.986109 1.375612 1.904994 15 C 3.723249 3.690325 2.415858 2.489125 2.929342 16 C 3.610717 2.338633 3.610560 2.803394 3.140462 17 C 4.719048 1.342758 3.999338 4.128614 4.356377 18 C 5.635214 2.402989 3.561615 5.045814 5.309133 19 C 5.837726 3.591039 2.340293 4.873368 5.115922 20 C 5.124258 4.060711 1.350685 3.803408 4.054426 21 C 2.868271 4.869291 3.232517 2.399389 3.203161 22 C 1.742440 5.006712 4.646208 2.913126 3.867984 23 C 1.714219 5.995642 7.037422 4.522534 5.439649 24 C 2.542301 6.102548 6.607495 4.952181 5.914247 25 C 3.988764 7.084539 7.641221 6.409113 7.372505 26 C 4.704384 8.050610 8.988762 7.374485 8.330032 27 C 6.079544 9.096796 10.021113 8.708946 9.669238 28 C 6.765532 9.289950 9.888147 9.180142 10.142923 29 C 6.299330 8.477713 8.687409 8.434291 9.382791 30 C 4.983086 7.345817 7.481205 7.049231 7.996963 31 C 8.196136 10.531685 11.139310 10.608120 11.570301 32 H 7.364702 6.719676 5.438241 4.595593 3.653125 33 H 7.422604 7.289542 2.778729 4.945362 4.608707 34 H 3.019864 2.592102 4.491283 2.426393 2.775231 35 H 6.275918 2.661827 4.490884 6.025209 6.332908 36 H 3.732868 5.614628 3.008098 3.326471 4.055301 37 H 2.446201 6.596606 8.076069 5.293181 6.156314 38 H 4.431463 8.161304 9.344308 7.229771 8.159118 39 H 6.776046 9.910907 11.042161 9.500438 10.451403 40 H 7.123205 8.881386 8.813241 9.050419 9.977652 41 H 4.920686 6.847682 6.543735 6.602884 7.518415 42 H 5.268519 6.510309 2.258274 3.352370 3.526189 43 H 4.695878 6.964679 3.829218 2.595386 2.701892 6 7 8 9 10 6 N 0.000000 7 N 2.251673 0.000000 8 N 2.186324 1.354733 0.000000 9 N 8.178323 6.616258 6.149871 0.000000 10 N 15.671950 14.233117 13.683387 7.618627 0.000000 11 C 1.355050 1.320866 2.091006 7.806489 15.402092 12 C 1.322947 2.200145 1.340335 7.193861 14.602784 13 C 3.609525 2.433064 1.452999 4.917652 12.382313 14 C 4.482114 2.866960 2.437644 3.778949 11.382819 15 C 4.917711 3.719118 3.279712 3.578622 10.928243 16 C 5.540501 4.197524 4.195893 3.974875 11.032459 17 C 6.121763 5.142583 5.127109 4.755987 11.215526 18 C 6.383726 5.810461 5.495214 5.017968 11.055387 19 C 5.645337 5.328928 4.737249 4.985237 11.290394 20 C 4.752694 4.243853 3.526737 4.470441 11.373727 21 C 5.774937 4.324885 3.756701 2.409338 9.955881 22 C 7.082861 5.390044 5.045520 1.301597 8.877328 23 C 9.194716 7.255017 7.183366 2.307528 7.766424 24 C 9.298175 7.564052 7.257180 1.377222 6.865025 25 C 10.623639 8.977116 8.587229 2.459850 5.389268 26 C 11.803970 10.038478 9.745780 3.737339 4.831326 27 C 13.036422 11.340086 10.983415 4.876982 3.508971 28 C 13.207079 11.686838 11.194827 5.074809 2.595025 29 C 12.172232 10.798452 10.210342 4.230162 3.509845 30 C 10.846775 9.425167 8.869960 2.846838 4.832266 31 C 14.564513 13.092530 12.565608 6.476483 1.159972 32 H 2.151376 2.100159 3.131653 8.555136 16.146992 33 H 2.151064 3.228124 2.128673 7.344015 14.529646 34 H 5.861568 4.192655 4.461048 4.072210 11.133499 35 H 7.414828 6.891044 6.578987 5.461950 10.778640 36 H 6.021077 4.871228 4.030161 2.577076 9.736780 37 H 10.056588 8.034320 8.076618 3.350337 7.728321 38 H 11.850108 9.954232 9.788771 4.091203 5.632564 39 H 13.947371 12.178198 11.882068 5.839100 3.491597 40 H 12.485776 11.271444 10.589380 4.863138 3.493219 41 H 10.068792 8.799286 8.150976 2.481171 5.648267 42 H 3.934124 3.307776 2.069061 4.966427 12.171673 43 H 4.153036 2.796803 2.085736 5.148976 12.511677 11 12 13 14 15 11 C 0.000000 12 C 2.093453 0.000000 13 C 3.481551 2.536838 0.000000 14 C 4.055376 3.617398 1.518090 0.000000 15 C 4.644765 4.122792 2.694287 1.575279 0.000000 16 C 5.027373 5.041920 3.892334 2.589551 1.476905 17 C 5.737927 5.733456 4.987422 3.826786 2.449066 18 C 6.301426 5.866896 5.307074 4.374520 2.811997 19 C 5.793592 4.960229 4.519826 3.903034 2.440801 20 C 4.862676 3.906659 3.186939 2.688386 1.467581 21 C 5.471455 4.791149 2.598627 1.467444 1.586954 22 C 6.607793 6.176937 3.887324 2.619479 2.679798 23 C 8.507178 8.409222 6.088711 4.792536 4.888225 24 C 8.793245 8.381133 6.050606 4.834848 4.713765 25 C 10.190645 9.652448 7.336470 6.190134 5.939128 26 C 11.281315 10.870019 8.499959 7.333264 7.180119 27 C 12.570885 12.063038 9.711038 8.584753 8.345869 28 C 12.874139 12.172126 9.907072 8.852821 8.464589 29 C 11.939649 11.105913 8.936157 7.940347 7.449655 30 C 10.576641 9.802633 7.607484 6.570979 6.120527 31 C 14.269093 13.508646 11.269127 10.247845 9.818626 32 H 1.080213 3.137660 4.463655 4.870696 5.409289 33 H 3.151592 1.079556 2.875626 4.068501 4.438784 34 H 5.115238 5.467548 4.161247 2.758409 2.217717 35 H 7.354940 6.914708 6.351880 5.382915 3.811393 36 H 5.942714 4.885252 2.756263 2.175876 2.213007 37 H 9.282467 9.333630 7.030605 5.733484 5.866519 38 H 11.218052 10.982605 8.583778 7.386864 7.379004 39 H 13.425106 12.998716 10.615554 9.476062 9.295568 40 H 12.360923 11.386226 9.331626 8.421047 7.828845 41 H 9.897629 8.997486 6.913850 5.950600 5.391221 42 H 4.146634 2.667108 1.086110 2.177716 2.914306 43 H 3.905580 3.171881 1.092704 2.119610 3.565246 16 17 18 19 20 16 C 0.000000 17 C 1.347019 0.000000 18 C 2.412265 1.446698 0.000000 19 C 2.782319 2.388413 1.353176 0.000000 20 C 2.439586 2.728502 2.346688 1.338424 0.000000 21 C 2.638554 3.738794 4.069297 3.655324 2.645219 22 C 3.095549 4.140434 4.656911 4.594594 3.858006 23 C 4.746225 5.600898 6.331611 6.635224 6.125029 24 C 4.805983 5.534794 5.959948 6.143598 5.721349 25 C 6.037384 6.578874 6.811399 7.019798 6.761302 26 C 7.154909 7.697458 8.039603 8.343448 8.089926 27 C 8.340504 8.770136 8.977622 9.284297 9.134112 28 C 8.567807 8.877489 8.857582 9.086420 9.045745 29 C 7.669671 7.937434 7.768346 7.895457 7.887148 30 C 6.363293 6.737114 6.668490 6.772079 6.657397 31 C 9.922614 10.155114 10.049670 10.282713 10.317367 32 H 5.549647 6.181990 6.871751 6.522263 5.700212 33 H 5.531882 6.139465 6.029108 4.943398 3.938632 34 H 1.082041 2.112342 3.396739 3.864280 3.429898 35 H 3.309378 2.181621 1.088782 2.160968 3.326651 36 H 3.477558 4.392539 4.387560 3.712093 2.710888 37 H 5.577276 6.377300 7.195135 7.603921 7.136576 38 H 7.258824 7.892896 8.414804 8.770799 8.435633 39 H 9.226222 9.666267 9.944745 10.301477 10.142537 40 H 8.127163 8.290029 7.933745 7.986067 8.075542 41 H 5.770833 6.104146 5.880205 5.859610 5.766610 42 H 4.309803 5.252614 5.278124 4.280277 2.974291 43 H 4.676751 5.874329 6.293628 5.557299 4.223303 21 22 23 24 25 21 C 0.000000 22 C 1.477300 0.000000 23 C 3.889559 2.424237 0.000000 24 C 3.612773 2.217237 1.367469 0.000000 25 C 4.865185 3.588927 2.539382 1.475907 0.000000 26 C 6.093999 4.721114 3.027912 2.508245 1.400664 27 C 7.279861 5.973787 4.409066 3.779359 2.421803 28 C 7.451983 6.309372 5.208688 4.270023 2.794244 29 C 6.493365 5.522007 4.950307 3.765374 2.422029 30 C 5.133828 4.137357 3.768571 2.486509 1.400284 31 C 8.830085 7.727191 6.619572 5.705061 4.229296 32 H 6.295596 7.319970 9.049793 9.454569 10.879704 33 H 5.010752 6.463285 8.798794 8.610673 9.787589 34 H 2.953818 3.061617 4.297649 4.660791 5.984724 35 H 4.915063 5.312835 6.741175 6.282986 6.944144 36 H 1.085030 2.130366 4.480768 3.914858 4.954191 37 H 4.932220 3.483313 1.080070 2.211110 2.942766 38 H 6.288235 4.840277 2.736786 2.737944 2.162772 39 H 8.220462 6.865064 5.070108 4.652956 3.404392 40 H 6.954688 6.157935 5.889783 4.632899 3.404808 41 H 4.485729 3.744783 4.035567 2.679363 2.147811 42 H 2.757626 4.153191 6.485032 6.218623 7.372647 43 H 3.081741 4.118982 6.094149 6.158947 7.451112 26 27 28 29 30 26 C 0.000000 27 C 1.385370 0.000000 28 C 2.408033 1.399952 0.000000 29 C 2.788651 2.426209 1.399259 0.000000 30 C 2.413586 2.788363 2.407738 1.385846 0.000000 31 C 3.719637 2.453736 1.435053 2.454109 3.720134 32 H 11.913440 13.228404 13.598587 12.713161 11.341022 33 H 11.057870 12.182986 12.178580 11.044376 9.796131 34 H 6.957588 8.216183 8.617782 7.864704 6.539731 35 H 8.126128 8.942772 8.729510 7.649310 6.682825 36 H 6.255899 7.326219 7.328885 6.260069 4.972483 37 H 2.921434 4.251283 5.281293 5.302883 4.303889 38 H 1.084216 2.130976 3.384589 3.872707 3.402359 39 H 2.146562 1.083910 2.157671 3.408144 3.872258 40 H 3.872710 3.408315 2.157029 1.084065 2.147364 41 H 3.392959 3.871574 3.392091 2.144353 1.083247 42 H 8.612896 9.735623 9.783753 8.717645 7.449524 43 H 8.517420 9.746270 10.031726 9.150786 7.832924 31 32 33 34 35 31 C 0.000000 32 H 15.005874 0.000000 33 H 13.467548 4.167286 0.000000 34 H 10.004050 5.506434 6.096580 0.000000 35 H 9.830979 7.888146 7.024128 4.190808 0.000000 36 H 8.646981 6.864798 4.870663 3.963383 5.168787 37 H 6.620663 9.747118 9.776827 5.002907 7.545233 38 H 4.582679 11.782438 11.262975 6.902018 8.571802 39 H 2.675592 14.046075 13.154593 9.021421 9.897406 40 H 2.676301 13.174982 11.231724 8.446203 7.736197 41 H 4.595696 10.705942 8.925446 6.103098 5.924748 42 H 11.092660 5.195597 2.573991 4.785901 6.269727 43 H 11.396688 4.813063 3.523971 4.754347 7.324504 36 37 38 39 40 36 H 0.000000 37 H 5.552690 0.000000 38 H 6.591912 2.278402 0.000000 39 H 8.314858 4.704602 2.453701 0.000000 40 H 6.592200 6.320614 4.956737 4.303423 0.000000 41 H 4.196327 4.776133 4.296435 4.955472 2.475311 42 H 2.490464 7.490481 8.823469 10.689600 8.998341 43 H 3.226504 6.970110 8.517651 10.596367 9.609976 41 42 43 41 H 0.000000 42 H 6.658139 0.000000 43 H 7.235790 1.775913 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3260545 0.0643676 0.0619549 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9540010200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9198503659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000555 0.001242 -0.000867 Rot= 1.000000 -0.000031 0.000024 0.000051 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1800 1310. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1951 1826. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31451663 A.U. after 10 cycles NFock= 10 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 -0.000031875 -0.000026598 -0.000048767 2 9 -0.000223695 -0.000122811 -0.000022233 3 9 -0.000227626 -0.000023867 0.000078376 4 8 0.000014635 0.000086221 0.000009366 5 1 0.000016863 -0.000039314 -0.000005647 6 7 0.000036062 0.000020643 -0.000319414 7 7 0.000055947 -0.000014886 0.000175659 8 7 0.000130506 -0.000158565 -0.000220293 9 7 -0.000057091 -0.000003489 0.000112837 10 7 0.000034084 -0.000013550 -0.000024388 11 6 0.000019897 0.000170269 0.000176040 12 6 -0.000151479 -0.000113525 0.000250909 13 6 -0.000315691 0.000069585 -0.000015576 14 6 0.000269203 -0.000171019 -0.000066430 15 6 -0.000082403 0.000153349 0.000231100 16 6 -0.000132490 0.000008532 -0.000059693 17 6 0.000402755 0.000122480 0.000085861 18 6 -0.000080178 -0.000045647 -0.000083762 19 6 -0.000072235 0.000083532 0.000062594 20 6 0.000302925 0.000002159 -0.000106541 21 6 -0.000169932 -0.000051736 -0.000079186 22 6 0.000014684 -0.000147178 0.000037655 23 6 0.000072324 0.000114503 -0.000032305 24 6 0.000050148 0.000079471 -0.000036000 25 6 0.000004998 0.000126833 0.000012850 26 6 0.000051591 0.000054843 -0.000104505 27 6 0.000003049 0.000166937 0.000069679 28 6 0.000037325 -0.000100988 -0.000087402 29 6 -0.000062208 -0.000001343 0.000154508 30 6 -0.000004068 -0.000266848 -0.000104314 31 6 -0.000086453 0.000055680 0.000114887 32 1 0.000011300 0.000011454 -0.000026802 33 1 0.000018382 0.000011319 -0.000027569 34 1 -0.000010317 -0.000014570 -0.000030309 35 1 0.000038144 0.000022109 -0.000001461 36 1 0.000011401 0.000054526 -0.000004069 37 1 0.000012314 -0.000044694 -0.000033376 38 1 0.000001087 -0.000028594 -0.000007188 39 1 -0.000003088 0.000006333 0.000013364 40 1 -0.000004940 -0.000014187 0.000005522 41 1 0.000013723 0.000016427 -0.000036069 42 1 0.000024824 0.000018216 0.000003372 43 1 0.000067598 -0.000052013 -0.000011284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402755 RMS 0.000108230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248691 RMS 0.000053433 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= -2.74D-06 DEPred=-2.07D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6382D-02 Trust test= 1.32D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00509 0.01045 0.01090 0.01120 Eigenvalues --- 0.01451 0.01517 0.01613 0.01655 0.01788 Eigenvalues --- 0.01801 0.01818 0.01846 0.01906 0.02078 Eigenvalues --- 0.02100 0.02110 0.02136 0.02154 0.02158 Eigenvalues --- 0.02187 0.02187 0.02213 0.02215 0.02217 Eigenvalues --- 0.02294 0.02361 0.02385 0.02463 0.02484 Eigenvalues --- 0.02513 0.02547 0.02707 0.02852 0.02926 Eigenvalues --- 0.03797 0.04684 0.05251 0.05683 0.06637 Eigenvalues --- 0.06912 0.08990 0.09211 0.10873 0.12390 Eigenvalues --- 0.12849 0.15649 0.15868 0.15978 0.15999 Eigenvalues --- 0.15999 0.16001 0.16006 0.16024 0.16278 Eigenvalues --- 0.16585 0.17574 0.17885 0.20408 0.20913 Eigenvalues --- 0.21992 0.22699 0.22954 0.23267 0.23389 Eigenvalues --- 0.23886 0.24054 0.24277 0.24377 0.24640 Eigenvalues --- 0.24884 0.24998 0.25000 0.25687 0.26314 Eigenvalues --- 0.29077 0.30109 0.30679 0.31123 0.31964 Eigenvalues --- 0.32986 0.33363 0.34173 0.34652 0.34983 Eigenvalues --- 0.35062 0.35128 0.35249 0.35323 0.35370 Eigenvalues --- 0.35410 0.35436 0.35582 0.35704 0.35837 Eigenvalues --- 0.35941 0.35967 0.36390 0.38730 0.40620 Eigenvalues --- 0.41932 0.42525 0.42618 0.45771 0.46465 Eigenvalues --- 0.46937 0.47038 0.47973 0.49213 0.49369 Eigenvalues --- 0.50296 0.51061 0.51827 0.52698 0.54140 Eigenvalues --- 0.54894 0.56723 0.57874 0.58722 0.61977 Eigenvalues --- 0.64260 0.66272 1.29307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.21396262D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76180 0.39024 -1.56921 -0.13982 0.76109 RFO-DIIS coefs: -0.19298 0.02664 0.00587 -0.04801 0.00438 Iteration 1 RMS(Cart)= 0.00325055 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29273 -0.00005 0.00021 -0.00025 -0.00005 3.29269 R2 3.23940 -0.00000 -0.00034 0.00019 -0.00014 3.23926 R3 2.53744 0.00025 0.00064 -0.00012 0.00052 2.53797 R4 2.55242 -0.00024 -0.00048 0.00016 -0.00032 2.55210 R5 1.84811 0.00002 -0.00077 0.00052 -0.00026 1.84785 R6 2.59953 -0.00005 0.00007 -0.00021 -0.00014 2.59939 R7 2.56067 -0.00002 0.00053 -0.00033 0.00021 2.56088 R8 2.50001 0.00011 0.00078 -0.00038 0.00040 2.50040 R9 2.56007 -0.00019 -0.00039 0.00009 -0.00030 2.55977 R10 2.49608 0.00005 -0.00016 0.00013 -0.00002 2.49605 R11 2.53287 -0.00010 -0.00062 0.00029 -0.00033 2.53254 R12 2.74577 -0.00000 0.00020 -0.00021 -0.00001 2.74576 R13 2.45966 0.00005 0.00029 -0.00017 0.00012 2.45978 R14 2.60257 -0.00015 0.00008 -0.00016 -0.00009 2.60249 R15 2.19203 -0.00004 0.00017 -0.00013 0.00003 2.19206 R16 2.04131 0.00001 -0.00009 0.00007 -0.00002 2.04129 R17 2.04006 0.00001 -0.00012 0.00008 -0.00004 2.04002 R18 2.86877 -0.00010 -0.00016 -0.00017 -0.00033 2.86845 R19 2.05245 0.00002 -0.00022 0.00014 -0.00008 2.05237 R20 2.06491 0.00007 -0.00022 0.00025 0.00003 2.06494 R21 2.97685 0.00016 0.00166 0.00030 0.00196 2.97880 R22 2.77307 0.00005 -0.00026 0.00002 -0.00024 2.77282 R23 2.79095 0.00003 -0.00067 0.00019 -0.00048 2.79046 R24 2.77333 0.00006 -0.00020 0.00017 -0.00003 2.77330 R25 2.99891 -0.00006 -0.00091 0.00002 -0.00089 2.99802 R26 2.54550 -0.00010 -0.00010 0.00005 -0.00005 2.54544 R27 2.04476 0.00001 -0.00002 0.00003 0.00002 2.04478 R28 2.73386 -0.00002 -0.00020 -0.00018 -0.00039 2.73347 R29 2.55713 -0.00001 0.00058 -0.00015 0.00043 2.55756 R30 2.05750 -0.00002 -0.00017 0.00011 -0.00006 2.05744 R31 2.52926 0.00009 0.00038 -0.00003 0.00035 2.52961 R32 2.79169 -0.00001 0.00012 -0.00008 0.00004 2.79173 R33 2.05041 0.00004 -0.00008 0.00015 0.00006 2.05047 R34 2.58414 0.00002 0.00001 -0.00001 -0.00000 2.58414 R35 2.04104 0.00001 -0.00015 0.00014 -0.00002 2.04102 R36 2.78906 0.00002 0.00011 -0.00007 0.00004 2.78910 R37 2.64687 -0.00005 0.00013 -0.00014 -0.00001 2.64686 R38 2.64615 -0.00019 -0.00015 -0.00009 -0.00025 2.64591 R39 2.61797 0.00012 0.00027 -0.00007 0.00019 2.61816 R40 2.04887 0.00003 -0.00023 0.00020 -0.00003 2.04884 R41 2.64553 -0.00013 -0.00009 -0.00007 -0.00016 2.64537 R42 2.04829 0.00001 -0.00020 0.00015 -0.00006 2.04824 R43 2.64422 -0.00007 0.00004 -0.00010 -0.00006 2.64416 R44 2.71186 0.00011 -0.00004 0.00018 0.00014 2.71200 R45 2.61887 0.00016 0.00022 -0.00000 0.00022 2.61909 R46 2.04859 -0.00001 -0.00023 0.00014 -0.00009 2.04849 R47 2.04704 0.00004 -0.00005 0.00009 0.00004 2.04708 A1 1.55444 -0.00010 -0.00007 -0.00006 -0.00012 1.55431 A2 1.86501 0.00005 0.00029 0.00033 0.00063 1.86564 A3 1.79474 -0.00020 -0.00070 0.00009 -0.00061 1.79413 A4 1.79404 -0.00009 -0.00016 -0.00021 -0.00036 1.79367 A5 1.91014 0.00007 0.00039 -0.00005 0.00034 1.91048 A6 2.09582 -0.00005 -0.00029 -0.00008 -0.00037 2.09545 A7 2.27706 -0.00002 -0.00012 0.00011 -0.00001 2.27705 A8 1.94942 -0.00001 -0.00021 0.00011 -0.00010 1.94932 A9 1.99985 0.00014 0.00032 0.00017 0.00049 2.00034 A10 2.15943 -0.00010 -0.00012 -0.00024 -0.00036 2.15907 A11 2.12391 -0.00004 -0.00021 0.00007 -0.00013 2.12378 A12 1.92599 0.00008 0.00014 -0.00000 0.00013 1.92612 A13 2.21325 -0.00007 0.00030 -0.00036 -0.00007 2.21319 A14 2.14394 -0.00001 -0.00043 0.00037 -0.00006 2.14387 A15 1.92408 0.00006 0.00020 -0.00021 -0.00001 1.92406 A16 1.88990 0.00000 0.00027 0.00000 0.00027 1.89017 A17 1.90617 -0.00007 -0.00020 -0.00018 -0.00038 1.90579 A18 1.96227 -0.00002 0.00033 -0.00002 0.00030 1.96257 A19 1.87513 0.00003 -0.00012 0.00014 0.00002 1.87515 A20 1.90574 0.00000 -0.00050 0.00028 -0.00023 1.90551 A21 1.97528 -0.00004 0.00032 -0.00029 0.00003 1.97531 A22 2.00467 0.00006 -0.00047 0.00025 -0.00022 2.00444 A23 2.00854 0.00001 -0.00016 -0.00004 -0.00020 2.00833 A24 2.11423 -0.00000 -0.00019 0.00023 0.00004 2.11427 A25 2.11189 0.00005 0.00075 0.00007 0.00082 2.11271 A26 2.02536 0.00000 -0.00053 -0.00032 -0.00086 2.02450 A27 2.16593 0.00001 -0.00095 0.00029 -0.00066 2.16526 A28 1.95294 -0.00002 0.00001 0.00017 0.00019 1.95313 A29 2.07444 0.00002 0.00117 -0.00002 0.00115 2.07558 A30 2.09340 0.00000 0.00054 -0.00020 0.00034 2.09374 A31 2.09811 -0.00002 0.00045 -0.00025 0.00019 2.09831 A32 2.08292 0.00003 -0.00015 0.00024 0.00008 2.08300 A33 2.10201 -0.00001 -0.00027 0.00001 -0.00026 2.10175 A34 2.10818 -0.00010 -0.00059 0.00002 -0.00057 2.10761 A35 2.07543 0.00002 0.00047 -0.00022 0.00025 2.07568 A36 2.08344 0.00009 0.00006 0.00019 0.00025 2.08368 A37 2.04290 -0.00002 0.00006 0.00024 0.00030 2.04320 A38 2.06025 0.00005 0.00024 -0.00007 0.00017 2.06042 A39 2.16647 -0.00004 -0.00028 -0.00021 -0.00050 2.16597 A40 2.11794 -0.00002 -0.00059 0.00001 -0.00057 2.11737 A41 2.05864 0.00004 -0.00051 0.00020 -0.00031 2.05833 A42 2.11155 -0.00003 -0.00026 -0.00007 -0.00034 2.11121 A43 2.10859 -0.00001 0.00088 -0.00013 0.00076 2.10935 A44 2.19269 -0.00000 0.00026 -0.00011 0.00015 2.19284 A45 2.02730 -0.00002 -0.00073 0.00018 -0.00054 2.02676 A46 2.12824 0.00002 0.00013 0.00012 0.00024 2.12849 A47 1.92724 -0.00006 -0.00069 0.00006 -0.00063 1.92661 A48 1.94732 0.00000 0.00023 -0.00018 0.00004 1.94736 A49 1.99211 0.00007 0.00006 0.00006 0.00012 1.99223 A50 2.19490 0.00004 -0.00004 0.00005 0.00001 2.19491 A51 2.09604 -0.00010 -0.00001 -0.00011 -0.00012 2.09592 A52 1.93153 0.00009 0.00020 -0.00003 0.00017 1.93170 A53 2.10294 -0.00010 -0.00057 0.00013 -0.00045 2.10249 A54 2.24865 0.00001 0.00038 -0.00010 0.00028 2.24894 A55 1.99723 -0.00005 0.00003 -0.00009 -0.00006 1.99717 A56 2.07833 -0.00003 0.00007 -0.00006 0.00001 2.07833 A57 2.20759 0.00007 -0.00010 0.00015 0.00005 2.20764 A58 2.11799 0.00006 -0.00007 0.00011 0.00004 2.11803 A59 2.08797 -0.00002 0.00007 -0.00006 0.00001 2.08798 A60 2.07723 -0.00005 0.00000 -0.00006 -0.00005 2.07718 A61 2.10741 0.00002 -0.00004 0.00004 0.00001 2.10742 A62 2.10262 -0.00002 0.00022 -0.00015 0.00007 2.10269 A63 2.07309 -0.00001 -0.00018 0.00011 -0.00007 2.07302 A64 2.08847 0.00002 -0.00021 0.00018 -0.00003 2.08843 A65 2.09901 0.00000 -0.00022 0.00012 -0.00010 2.09892 A66 2.09569 -0.00003 0.00043 -0.00030 0.00013 2.09582 A67 2.09729 -0.00005 0.00044 -0.00035 0.00009 2.09738 A68 2.09226 0.00003 -0.00015 0.00016 0.00001 2.09227 A69 2.09363 0.00002 -0.00029 0.00019 -0.00010 2.09353 A70 2.08832 0.00002 -0.00044 0.00030 -0.00014 2.08817 A71 2.09545 -0.00002 0.00050 -0.00032 0.00018 2.09563 A72 2.09942 -0.00000 -0.00007 0.00002 -0.00004 2.09938 A73 2.10762 0.00003 0.00024 -0.00011 0.00013 2.10775 A74 2.08000 -0.00002 0.00023 -0.00014 0.00009 2.08009 A75 2.09556 -0.00000 -0.00047 0.00025 -0.00022 2.09534 A76 3.14137 0.00002 0.00081 -0.00032 0.00049 3.14186 A77 3.14071 0.00004 0.00012 0.00048 0.00061 3.14132 D1 0.00683 -0.00001 0.00024 -0.00002 0.00022 0.00705 D2 3.13133 -0.00000 0.00064 -0.00016 0.00048 3.13181 D3 -0.00784 0.00002 -0.00017 -0.00004 -0.00022 -0.00806 D4 3.12256 0.00001 0.00006 0.00007 0.00013 3.12269 D5 -0.85613 0.00002 0.00314 0.00018 0.00332 -0.85281 D6 1.67300 0.00004 0.00259 0.00054 0.00312 1.67613 D7 2.89665 -0.00002 0.00157 0.00053 0.00210 2.89875 D8 -0.00739 -0.00002 0.00001 -0.00058 -0.00057 -0.00796 D9 3.13446 0.00000 -0.00013 0.00004 -0.00010 3.13437 D10 0.00617 0.00001 0.00028 0.00038 0.00065 0.00683 D11 -3.13262 0.00001 -0.00113 0.00108 -0.00005 -3.13267 D12 -0.00123 -0.00002 0.00044 -0.00026 0.00019 -0.00105 D13 3.12287 -0.00004 -0.00094 -0.00110 -0.00204 3.12082 D14 0.00545 0.00003 -0.00028 0.00053 0.00025 0.00569 D15 -3.13640 -0.00000 -0.00014 -0.00007 -0.00021 -3.13661 D16 -0.00331 0.00001 -0.00047 -0.00008 -0.00056 -0.00387 D17 3.13561 0.00000 0.00087 -0.00076 0.00012 3.13573 D18 -3.12501 0.00003 0.00110 0.00088 0.00198 -3.12303 D19 0.01392 0.00003 0.00245 0.00021 0.00265 0.01657 D20 -0.83370 -0.00001 -0.00406 0.00027 -0.00379 -0.83749 D21 -2.98701 -0.00002 -0.00477 0.00044 -0.00433 -2.99135 D22 1.22270 0.00002 -0.00421 0.00021 -0.00400 1.21870 D23 2.28621 -0.00004 -0.00577 -0.00078 -0.00655 2.27966 D24 0.13290 -0.00005 -0.00648 -0.00061 -0.00709 0.12581 D25 -1.94057 -0.00001 -0.00592 -0.00084 -0.00676 -1.94733 D26 -0.00377 0.00001 -0.00024 0.00007 -0.00016 -0.00393 D27 -3.12933 -0.00000 -0.00061 0.00020 -0.00041 -3.12974 D28 -0.00254 0.00001 0.00010 -0.00011 -0.00001 -0.00255 D29 -3.13515 0.00001 0.00068 -0.00033 0.00036 -3.13479 D30 1.17943 -0.00003 -0.00092 0.00020 -0.00072 1.17871 D31 -1.30685 -0.00007 -0.00024 -0.00017 -0.00041 -1.30725 D32 -2.61363 -0.00001 0.00039 -0.00022 0.00016 -2.61347 D33 -2.99318 -0.00000 -0.00022 0.00004 -0.00018 -2.99336 D34 0.80373 -0.00004 0.00046 -0.00033 0.00013 0.80386 D35 -0.50305 0.00002 0.00109 -0.00039 0.00070 -0.50235 D36 -0.89601 0.00000 -0.00073 0.00046 -0.00027 -0.89628 D37 2.90089 -0.00004 -0.00004 0.00009 0.00005 2.90094 D38 1.59411 0.00003 0.00058 0.00004 0.00062 1.59473 D39 -0.02942 -0.00006 -0.00193 -0.00030 -0.00224 -0.03166 D40 -2.58306 -0.00004 0.00087 -0.00062 0.00026 -2.58281 D41 2.44668 -0.00005 -0.00236 -0.00011 -0.00247 2.44421 D42 -0.10696 -0.00003 0.00045 -0.00043 0.00002 -0.10693 D43 0.07861 0.00003 0.00133 -0.00004 0.00129 0.07991 D44 2.67690 -0.00001 0.00085 -0.00032 0.00053 2.67743 D45 -2.40001 0.00002 -0.00017 0.00047 0.00030 -2.39971 D46 0.19828 -0.00001 -0.00066 0.00020 -0.00046 0.19781 D47 -2.88153 0.00001 0.00474 -0.00012 0.00462 -2.87691 D48 0.27793 -0.00000 0.00347 0.00009 0.00356 0.28149 D49 -0.25778 -0.00000 0.00197 0.00022 0.00219 -0.25559 D50 2.90168 -0.00001 0.00070 0.00043 0.00113 2.90281 D51 2.30236 0.00000 0.00489 0.00006 0.00496 2.30732 D52 -0.82136 -0.00001 0.00362 0.00027 0.00390 -0.81747 D53 0.02991 -0.00002 -0.00654 0.00018 -0.00636 0.02355 D54 3.07172 -0.00001 -0.00538 0.00020 -0.00517 3.06655 D55 -2.54472 -0.00000 -0.00369 0.00003 -0.00366 -2.54838 D56 0.49709 0.00000 -0.00252 0.00005 -0.00247 0.49462 D57 1.18541 -0.00001 -0.00688 0.00011 -0.00676 1.17865 D58 -2.05597 -0.00001 -0.00571 0.00014 -0.00557 -2.06154 D59 -0.23174 -0.00003 -0.00214 -0.00030 -0.00245 -0.23418 D60 -2.57021 0.00001 -0.00180 -0.00021 -0.00202 -2.57223 D61 2.28112 -0.00003 0.00086 -0.00034 0.00053 2.28165 D62 -0.05736 0.00001 0.00120 -0.00025 0.00096 -0.05640 D63 3.12942 0.00001 -0.00053 0.00019 -0.00034 3.12908 D64 -0.20628 0.00000 -0.00082 0.00009 -0.00074 -0.20702 D65 -0.03024 0.00002 0.00076 -0.00002 0.00074 -0.02950 D66 2.91725 0.00001 0.00046 -0.00012 0.00034 2.91759 D67 -2.84654 -0.00003 -0.00032 -0.00073 -0.00106 -2.84760 D68 0.46391 -0.00000 -0.00039 -0.00045 -0.00084 0.46307 D69 0.48550 -0.00001 0.00009 -0.00066 -0.00058 0.48492 D70 -2.48724 0.00002 0.00001 -0.00037 -0.00036 -2.48760 D71 -0.25280 0.00004 -0.00071 0.00101 0.00029 -0.25251 D72 2.70863 0.00002 -0.00057 0.00072 0.00014 2.70877 D73 2.79102 -0.00001 0.00319 -0.00063 0.00256 2.79357 D74 -0.24775 -0.00002 0.00200 -0.00067 0.00132 -0.24642 D75 -0.04840 -0.00006 -0.00040 -0.00020 -0.00060 -0.04900 D76 3.07517 -0.00004 0.00002 -0.00035 -0.00033 3.07484 D77 1.28519 0.00005 0.00102 -0.00004 0.00099 1.28618 D78 -1.87443 0.00006 0.00145 -0.00018 0.00126 -1.87317 D79 -2.66757 -0.00002 0.00032 -0.00003 0.00029 -2.66728 D80 0.45600 -0.00000 0.00074 -0.00018 0.00056 0.45656 D81 0.00763 -0.00002 0.00009 0.00009 0.00018 0.00781 D82 3.13946 -0.00002 -0.00055 0.00033 -0.00022 3.13923 D83 -3.12157 -0.00000 -0.00016 -0.00004 -0.00020 -3.12177 D84 0.01025 -0.00001 -0.00080 0.00020 -0.00060 0.00965 D85 -2.95279 0.00000 0.00043 0.00013 0.00056 -2.95222 D86 0.18932 0.00000 0.00049 0.00008 0.00057 0.18989 D87 0.19898 0.00001 0.00109 -0.00011 0.00098 0.19997 D88 -2.94209 0.00001 0.00116 -0.00017 0.00099 -2.94110 D89 -3.13210 0.00000 0.00003 -0.00001 0.00002 -3.13208 D90 0.02174 0.00000 -0.00018 0.00015 -0.00002 0.02171 D91 0.00898 0.00000 -0.00003 0.00004 0.00001 0.00899 D92 -3.12037 0.00000 -0.00024 0.00021 -0.00003 -3.12040 D93 3.13410 -0.00000 -0.00002 0.00001 -0.00002 3.13408 D94 -0.00636 0.00000 0.00026 -0.00019 0.00007 -0.00629 D95 -0.00699 -0.00000 0.00004 -0.00005 -0.00001 -0.00700 D96 3.13574 0.00000 0.00032 -0.00025 0.00008 3.13581 D97 -0.00482 0.00000 -0.00004 0.00002 -0.00002 -0.00484 D98 -3.14020 0.00000 -0.00005 0.00004 -0.00001 -3.14021 D99 3.12473 -0.00000 0.00017 -0.00015 0.00002 3.12475 D100 -0.01065 -0.00000 0.00016 -0.00012 0.00004 -0.01061 D101 -0.00143 -0.00000 0.00011 -0.00008 0.00003 -0.00140 D102 -3.13987 -0.00000 0.00012 -0.00005 0.00007 -3.13980 D103 3.13396 -0.00000 0.00011 -0.00010 0.00001 3.13397 D104 -0.00448 -0.00000 0.00012 -0.00007 0.00005 -0.00443 D105 0.00339 0.00000 -0.00010 0.00007 -0.00003 0.00336 D106 -3.14001 0.00000 -0.00010 0.00009 -0.00001 -3.14001 D107 -3.14136 0.00000 -0.00011 0.00004 -0.00007 -3.14142 D108 -0.00157 0.00000 -0.00011 0.00006 -0.00005 -0.00162 D109 0.00088 0.00000 0.00003 -0.00001 0.00002 0.00089 D110 3.14133 -0.00000 -0.00026 0.00019 -0.00007 3.14126 D111 -3.13891 0.00000 0.00003 -0.00003 -0.00000 -3.13891 D112 0.00154 -0.00000 -0.00026 0.00018 -0.00009 0.00145 Item Value Threshold Converged? Maximum Force 0.000249 0.000002 NO RMS Force 0.000053 0.000001 NO Maximum Displacement 0.021008 0.000006 NO RMS Displacement 0.003252 0.000004 NO Predicted change in Energy=-1.889489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730193 5.240856 7.314478 2 9 0 -1.083720 8.018054 3.893450 3 9 0 3.940975 9.706244 4.058703 4 8 0 3.113752 5.632691 4.849609 5 1 0 3.279166 5.419594 3.909715 6 7 0 5.212922 7.483952 0.926535 7 7 0 4.344214 6.052629 2.432745 8 7 0 4.956462 7.084832 3.060901 9 7 0 2.067174 7.505585 8.473511 10 7 0 -0.543365 9.410853 15.372650 11 6 0 4.522225 6.340839 1.156069 12 6 0 5.463471 7.925341 2.148478 13 6 0 4.960458 7.154381 4.512223 14 6 0 3.562215 6.917036 5.053199 15 6 0 2.450422 8.030167 4.955106 16 6 0 1.091593 7.559883 4.619079 17 6 0 0.151370 8.435923 4.215446 18 6 0 0.394971 9.854574 4.358352 19 6 0 1.684861 10.263537 4.333206 20 6 0 2.693260 9.393961 4.470494 21 6 0 3.120107 7.538571 6.306693 22 6 0 2.339059 6.872513 7.369147 23 6 0 1.068954 5.465321 8.879938 24 6 0 1.346701 6.720551 9.346011 25 6 0 0.942366 7.282115 10.649669 26 6 0 0.410298 6.470278 11.659453 27 6 0 0.024425 7.012566 12.874592 28 6 0 0.173058 8.386398 13.098475 29 6 0 0.710120 9.207427 12.100821 30 6 0 1.090354 8.653795 10.888464 31 6 0 -0.223048 8.952756 14.356224 32 1 0 4.140675 5.703314 0.371965 33 1 0 5.993905 8.827222 2.414272 34 1 0 0.855388 6.508340 4.715485 35 1 0 -0.442274 10.492351 4.636990 36 1 0 3.766344 8.310746 6.711030 37 1 0 0.511524 4.673123 9.357668 38 1 0 0.303566 5.402143 11.507177 39 1 0 -0.385196 6.376787 13.650989 40 1 0 0.825852 10.270839 12.276466 41 1 0 1.506598 9.283300 10.111329 42 1 0 5.360421 8.120368 4.806221 43 1 0 5.603181 6.364240 4.907973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228228 0.000000 3 F 5.952086 5.303287 0.000000 4 O 2.853656 4.921684 4.231272 0.000000 5 H 3.744820 5.078093 4.339995 0.977840 0.000000 6 N 7.613587 6.981085 4.045604 4.819148 4.111004 7 N 5.596731 5.954748 4.019359 2.744378 1.927823 8 N 5.648184 6.168293 2.983056 2.950215 2.511339 9 N 2.566302 5.582805 5.276795 4.211380 5.162219 10 N 9.353719 11.576005 12.173822 11.763648 12.725594 11 C 6.850651 6.460103 4.482086 4.015907 3.158553 12 C 6.916024 6.776373 3.023007 4.251297 3.761903 13 C 4.684957 6.136847 2.785145 2.416545 2.489828 14 C 3.358463 4.913448 2.985325 1.375540 1.905257 15 C 3.723657 3.690179 2.415476 2.489784 2.931679 16 C 3.612600 2.338471 3.611075 2.802917 3.141577 17 C 4.722832 1.343035 3.999924 4.127466 4.356009 18 C 5.639849 2.403220 3.561732 5.045533 5.309322 19 C 5.841007 3.591743 2.340081 4.873719 5.117121 20 C 5.124844 4.060995 1.350513 3.803642 4.056272 21 C 2.868273 4.870914 3.228946 2.399065 3.203258 22 C 1.742416 5.010803 4.642758 2.912968 3.868131 23 C 1.714143 6.001293 7.034077 4.522474 5.439691 24 C 2.542378 6.109082 6.603048 4.952125 5.914407 25 C 3.988848 7.091764 7.636026 6.409073 7.372692 26 C 4.704510 8.058443 8.983794 7.374565 8.330233 27 C 6.079758 9.104938 10.015745 8.709096 9.669534 28 C 6.765628 9.297723 9.882139 9.180108 10.143132 29 C 6.299469 8.484893 8.681181 8.434232 9.383064 30 C 4.983063 7.352617 7.475247 7.049041 7.997117 31 C 8.196312 10.539643 11.133093 10.608148 11.570578 32 H 7.363613 6.712167 5.445675 4.594437 3.652174 33 H 7.419790 7.275678 2.773329 4.942790 4.606310 34 H 3.021021 2.591354 4.492083 2.425894 2.776568 35 H 6.282257 2.662038 4.490573 6.025514 6.333316 36 H 3.732866 5.616720 3.002124 3.326070 4.055054 37 H 2.445833 6.602352 8.072948 5.292917 6.156074 38 H 4.431704 8.169234 9.340010 7.230043 8.159407 39 H 6.776177 9.919237 11.036893 9.500559 10.451611 40 H 7.123193 8.887995 8.806497 9.050144 9.977767 41 H 4.920744 6.853657 6.537534 6.602696 7.518659 42 H 5.268918 6.509268 2.255795 3.352304 3.525553 43 H 4.696094 6.962687 3.827948 2.595347 2.699985 6 7 8 9 10 6 N 0.000000 7 N 2.252112 0.000000 8 N 2.186455 1.354574 0.000000 9 N 8.176372 6.617163 6.149908 0.000000 10 N 15.669653 14.234017 13.683480 7.618601 0.000000 11 C 1.355159 1.320854 2.090567 7.805695 15.401181 12 C 1.323157 2.200136 1.340160 7.191458 14.600258 13 C 3.609642 2.432661 1.452993 4.917951 12.382754 14 C 4.480578 2.868013 2.437485 3.778898 11.382705 15 C 4.915195 3.722823 3.280534 3.577882 10.926769 16 C 5.534076 4.198978 4.194139 3.976349 11.033515 17 C 6.110850 5.141795 5.123214 4.760982 11.221245 18 C 6.372587 5.810273 5.491998 5.024793 11.063097 19 C 5.637261 5.330634 4.735641 4.989448 11.294307 20 C 4.749366 4.247655 3.527196 4.470134 11.372468 21 C 5.773124 4.325960 3.756760 2.409327 9.955804 22 C 7.080974 5.390818 5.045479 1.301661 8.877364 23 C 9.192604 7.255243 7.183086 2.307445 7.766730 24 C 9.296129 7.564684 7.257112 1.377176 6.865163 25 C 10.621569 8.977864 8.587275 2.459836 5.389385 26 C 11.802045 10.039037 9.745788 3.737288 4.831592 27 C 13.034522 11.340821 10.983567 4.877028 3.509197 28 C 13.204952 11.687720 11.194995 5.074820 2.595119 29 C 12.170056 10.799587 10.210631 4.230277 3.509625 30 C 10.844543 9.426179 8.870128 2.846851 4.832194 31 C 14.562407 13.093509 12.565858 6.476553 1.159990 32 H 2.151264 2.100063 3.131210 8.554686 16.146413 33 H 2.151202 3.228032 2.128460 7.340322 14.525704 34 H 5.856285 4.194101 4.459686 4.072552 11.133564 35 H 7.402647 6.890594 6.575833 5.471471 10.790470 36 H 6.019681 4.872038 4.030222 2.577170 9.736913 37 H 10.054249 8.034122 8.076082 3.350317 7.729093 38 H 11.848447 9.954661 9.788793 4.091198 5.632844 39 H 13.945483 12.178727 11.882113 5.839057 3.492090 40 H 12.483351 11.272578 10.589581 4.863124 3.492947 41 H 10.066526 8.800566 8.151280 2.481323 5.648018 42 H 3.934304 3.307811 2.069218 4.967137 12.172487 43 H 4.154264 2.794432 2.085468 5.149668 12.512847 11 12 13 14 15 11 C 0.000000 12 C 2.093196 0.000000 13 C 3.481045 2.536670 0.000000 14 C 4.054781 3.615087 1.517916 0.000000 15 C 4.645307 4.119055 2.695074 1.576314 0.000000 16 C 5.024714 5.034952 3.891525 2.589534 1.476650 17 C 5.731801 5.722890 4.985755 3.826580 2.448954 18 C 6.295648 5.856208 5.306448 4.375315 2.812376 19 C 5.790716 4.951575 4.519783 3.904090 2.441472 20 C 4.863340 3.901624 3.187106 2.688826 1.467567 21 C 5.470779 4.788705 2.598964 1.467315 1.586484 22 C 6.606908 6.174608 3.887569 2.619486 2.679581 23 C 8.505867 8.406904 6.088814 4.792469 4.887862 24 C 8.792229 8.378770 6.050863 4.834805 4.713103 25 C 10.189693 9.650097 7.336867 6.190102 5.938170 26 C 11.280328 10.867862 8.500285 7.333265 7.179389 27 C 12.570012 12.060924 9.711526 8.584828 8.345012 28 C 12.873253 12.169777 9.907612 8.852789 8.463318 29 C 11.938890 11.103478 8.936845 7.940360 7.448211 30 C 10.575775 9.800109 7.608048 6.570901 6.119104 31 C 14.268281 13.506337 11.269749 10.247861 9.817313 32 H 1.080203 3.137387 4.463113 4.870492 5.410766 33 H 3.151352 1.079535 2.875380 4.065201 4.432539 34 H 5.113042 5.461854 4.160563 2.758260 2.217546 35 H 7.348341 6.903626 6.351938 5.384425 3.811986 36 H 5.942179 4.883202 2.756418 2.175431 2.212158 37 H 9.280800 9.331192 7.030505 5.733265 5.866142 38 H 11.217115 10.980728 8.584076 7.386984 7.378694 39 H 13.424125 12.996642 10.615918 9.476071 9.294772 40 H 12.360069 11.383541 9.332242 8.420883 7.827014 41 H 9.896907 8.994882 6.914581 5.950584 5.389600 42 H 4.146434 2.666881 1.086065 2.177739 2.915201 43 H 3.904587 3.173542 1.092719 2.119485 3.566150 16 17 18 19 20 16 C 0.000000 17 C 1.346991 0.000000 18 C 2.412233 1.446491 0.000000 19 C 2.782702 2.388647 1.353402 0.000000 20 C 2.439519 2.728386 2.346673 1.338611 0.000000 21 C 2.638818 3.740582 4.072624 3.657871 2.645051 22 C 3.097018 4.144401 4.662301 4.598255 3.858153 23 C 4.747907 5.605704 6.337550 6.638900 6.125012 24 C 4.807644 5.540218 5.966962 6.147790 5.721102 25 C 6.038827 6.584540 6.818934 7.024093 6.760749 26 C 7.156694 7.703509 8.047346 8.347887 8.089560 27 C 8.342175 8.776267 8.985580 9.288764 9.133596 28 C 8.568955 8.883194 8.865356 9.090607 9.044814 29 C 7.670488 7.942705 7.775857 7.899452 7.886034 30 C 6.364104 6.742279 6.675911 6.776143 6.656387 31 C 9.923727 10.160841 10.057468 10.286844 10.316355 32 H 5.548129 6.176897 6.866917 6.520590 5.702090 33 H 5.522679 6.126382 6.015227 4.930839 3.929822 34 H 1.082049 2.112168 3.396588 3.864669 3.429957 35 H 3.309446 2.181515 1.088750 2.160866 3.326523 36 H 3.477693 4.394502 4.391430 3.714837 2.710141 37 H 5.578897 6.382071 7.200985 7.607541 7.136579 38 H 7.261041 7.899135 8.422482 8.775362 8.435648 39 H 9.228002 9.672509 9.952727 10.305971 10.142077 40 H 8.127452 8.294690 7.940747 7.989576 8.073991 41 H 5.771239 6.108693 5.887174 5.863391 5.765365 42 H 4.309531 5.251933 5.278612 4.280965 2.974642 43 H 4.676264 5.873134 6.293645 5.557707 4.223534 21 22 23 24 25 21 C 0.000000 22 C 1.477321 0.000000 23 C 3.889368 2.424015 0.000000 24 C 3.612697 2.217173 1.367468 0.000000 25 C 4.865158 3.588920 2.539432 1.475929 0.000000 26 C 6.093961 4.721085 3.028114 2.508287 1.400657 27 C 7.279919 5.973865 4.409338 3.779493 2.421890 28 C 7.451994 6.309406 5.208778 4.270067 2.794267 29 C 6.493461 5.522138 4.950375 3.765471 2.422108 30 C 5.133833 4.137368 3.768421 2.486425 1.400153 31 C 8.830150 7.727293 6.619757 5.705181 4.229395 32 H 6.295294 7.319386 9.048631 9.453812 10.879017 33 H 5.007023 6.459843 8.795588 8.607181 9.784026 34 H 2.953350 3.061997 4.298391 4.661351 5.985051 35 H 4.919683 5.320123 6.749625 6.292995 6.955224 36 H 1.085064 2.130440 4.480683 3.914909 4.954373 37 H 4.931932 3.483019 1.080062 2.211248 2.943082 38 H 6.288264 4.840301 2.737187 2.738059 2.162794 39 H 8.220437 6.865046 5.070331 4.653008 3.404404 40 H 6.954645 6.157937 5.889695 4.632861 3.404778 41 H 4.485839 3.744923 4.035445 2.679359 2.147768 42 H 2.758425 4.153836 6.485455 6.219254 7.373449 43 H 3.082390 4.119492 6.094570 6.159607 7.452031 26 27 28 29 30 26 C 0.000000 27 C 1.385472 0.000000 28 C 2.408024 1.399868 0.000000 29 C 2.788671 2.426173 1.399227 0.000000 30 C 2.413431 2.788287 2.407713 1.385965 0.000000 31 C 3.719730 2.453735 1.435129 2.454079 3.720184 32 H 11.912655 13.227749 13.597978 12.712734 11.340483 33 H 11.054648 12.179735 12.174924 11.040479 9.792181 34 H 6.958323 8.216798 8.617842 7.864437 6.539408 35 H 8.137502 8.954596 8.741304 7.660798 6.694039 36 H 6.255978 7.326439 7.329180 6.260542 4.972882 37 H 2.922025 4.251942 5.281724 5.303230 4.303967 38 H 1.084201 2.131010 3.384529 3.872710 3.402217 39 H 2.146571 1.083881 2.157651 3.408117 3.872153 40 H 3.872680 3.408281 2.157071 1.084015 2.147404 41 H 3.392883 3.871523 3.392020 2.144344 1.083269 42 H 8.613553 9.736461 9.784732 8.718841 7.450616 43 H 8.518202 9.747300 10.032930 9.152204 7.834152 31 32 33 34 35 31 C 0.000000 32 H 15.005348 0.000000 33 H 13.463896 4.167047 0.000000 34 H 10.004101 5.505211 6.089101 0.000000 35 H 9.842862 7.882179 7.009816 4.190755 0.000000 36 H 8.647336 6.864589 4.867331 3.962895 5.174312 37 H 6.621209 9.745507 9.773628 5.003612 7.553671 38 H 4.582711 11.781641 11.260197 6.903279 8.582888 39 H 2.675680 14.045269 13.151478 9.022172 9.909254 40 H 2.676364 13.174502 11.227452 8.445455 7.747180 41 H 4.595657 10.705601 8.921246 6.102427 5.935343 42 H 11.093716 5.195437 2.573396 4.785624 6.271061 43 H 11.398018 4.811561 3.526683 4.753879 7.325453 36 37 38 39 40 36 H 0.000000 37 H 5.552554 0.000000 38 H 6.591951 2.279277 0.000000 39 H 8.314957 4.705229 2.453621 0.000000 40 H 6.592612 6.320808 4.956691 4.303440 0.000000 41 H 4.196945 4.776182 4.296400 4.955391 2.475170 42 H 2.491108 7.490726 8.824020 10.690281 8.999522 43 H 3.227053 6.970268 8.518277 10.597224 9.611404 41 42 43 41 H 0.000000 42 H 6.659469 0.000000 43 H 7.237253 1.775746 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259869 0.0643683 0.0619535 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9054108570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8712617770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000983 0.001760 -0.001159 Rot= 1.000000 -0.000044 0.000032 0.000077 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3176 1059. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2492 1744. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31451894 A.U. after 10 cycles NFock= 10 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 -0.000023047 0.000037142 -0.000070882 2 9 -0.000071925 -0.000025842 -0.000001260 3 9 -0.000069700 0.000015023 0.000007678 4 8 0.000008579 0.000146060 0.000141097 5 1 0.000029481 -0.000044824 -0.000127931 6 7 -0.000084618 -0.000057259 0.000024606 7 7 0.000032338 0.000018605 0.000017633 8 7 0.000091207 -0.000055934 0.000072697 9 7 -0.000047063 -0.000041305 0.000024504 10 7 0.000022676 -0.000046255 -0.000070357 11 6 0.000047807 0.000082200 -0.000069953 12 6 -0.000019214 -0.000045386 0.000010304 13 6 -0.000165874 0.000039209 -0.000019487 14 6 0.000076012 -0.000189045 -0.000028500 15 6 -0.000040731 0.000140584 0.000061114 16 6 -0.000067767 -0.000078880 -0.000029318 17 6 0.000164861 0.000082453 0.000054480 18 6 0.000019591 -0.000069055 -0.000062436 19 6 -0.000072910 0.000043173 0.000085984 20 6 0.000101196 -0.000017630 -0.000047458 21 6 -0.000070989 -0.000000840 -0.000028650 22 6 0.000023848 -0.000101328 0.000063793 23 6 0.000066993 0.000042993 0.000010028 24 6 0.000009241 0.000070484 -0.000027087 25 6 0.000002683 0.000034458 0.000011073 26 6 0.000019018 0.000079512 -0.000022745 27 6 0.000034098 0.000077651 -0.000051412 28 6 -0.000000137 -0.000028185 -0.000005396 29 6 -0.000032800 -0.000095413 0.000041600 30 6 -0.000005235 -0.000091233 -0.000033539 31 6 -0.000042996 0.000083503 0.000127514 32 1 0.000002038 -0.000003210 -0.000033491 33 1 0.000014044 0.000025144 -0.000024998 34 1 -0.000009578 -0.000010698 -0.000009712 35 1 -0.000001435 0.000023264 -0.000015302 36 1 0.000003445 0.000038406 0.000025323 37 1 -0.000004788 -0.000026370 0.000002598 38 1 0.000005634 -0.000040280 -0.000016751 39 1 -0.000011181 0.000002540 0.000032054 40 1 -0.000006571 0.000014538 0.000018587 41 1 0.000013909 -0.000000846 -0.000032224 42 1 0.000008739 0.000024850 -0.000000675 43 1 0.000051121 -0.000051972 -0.000003101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189045 RMS 0.000058044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137579 RMS 0.000031284 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.31D-06 DEPred=-1.89D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9348D-02 Trust test= 1.22D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00466 0.01039 0.01090 0.01121 Eigenvalues --- 0.01449 0.01512 0.01570 0.01635 0.01787 Eigenvalues --- 0.01804 0.01823 0.01850 0.01919 0.02075 Eigenvalues --- 0.02099 0.02110 0.02142 0.02154 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02215 0.02217 Eigenvalues --- 0.02297 0.02349 0.02384 0.02441 0.02499 Eigenvalues --- 0.02517 0.02560 0.02671 0.02876 0.02969 Eigenvalues --- 0.03755 0.04666 0.05272 0.05684 0.06562 Eigenvalues --- 0.07128 0.08777 0.09181 0.10911 0.12230 Eigenvalues --- 0.12816 0.15689 0.15873 0.15984 0.15999 Eigenvalues --- 0.15999 0.16001 0.16007 0.16029 0.16282 Eigenvalues --- 0.16533 0.17625 0.17929 0.20450 0.20925 Eigenvalues --- 0.22020 0.22745 0.22960 0.23221 0.23371 Eigenvalues --- 0.23886 0.24126 0.24331 0.24467 0.24690 Eigenvalues --- 0.24861 0.25000 0.25000 0.25724 0.26324 Eigenvalues --- 0.28676 0.30307 0.30370 0.31024 0.31582 Eigenvalues --- 0.33022 0.33437 0.34188 0.34626 0.34996 Eigenvalues --- 0.35057 0.35102 0.35212 0.35319 0.35372 Eigenvalues --- 0.35403 0.35431 0.35579 0.35697 0.35778 Eigenvalues --- 0.35924 0.35972 0.36588 0.39013 0.40326 Eigenvalues --- 0.41933 0.42552 0.43588 0.45815 0.46501 Eigenvalues --- 0.46660 0.47290 0.47986 0.48868 0.49428 Eigenvalues --- 0.50737 0.50901 0.52015 0.52446 0.54327 Eigenvalues --- 0.54986 0.56507 0.57967 0.59498 0.60606 Eigenvalues --- 0.62826 0.66360 1.29615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.29904154D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14651 0.29850 -0.01943 -0.85512 0.18457 RFO-DIIS coefs: 0.39767 -0.14724 0.01421 0.01614 -0.03582 Iteration 1 RMS(Cart)= 0.00128128 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29269 -0.00006 -0.00002 -0.00010 -0.00012 3.29257 R2 3.23926 0.00003 -0.00014 0.00016 0.00002 3.23928 R3 2.53797 0.00007 0.00047 -0.00022 0.00026 2.53823 R4 2.55210 -0.00006 -0.00043 0.00023 -0.00020 2.55190 R5 1.84785 0.00014 -0.00029 0.00035 0.00006 1.84791 R6 2.59939 -0.00011 -0.00004 -0.00014 -0.00017 2.59922 R7 2.56088 -0.00011 0.00019 -0.00025 -0.00006 2.56082 R8 2.50040 0.00000 0.00042 -0.00029 0.00013 2.50054 R9 2.55977 0.00001 -0.00029 0.00021 -0.00008 2.55969 R10 2.49605 0.00006 -0.00003 0.00009 0.00006 2.49611 R11 2.53254 0.00001 -0.00035 0.00025 -0.00010 2.53244 R12 2.74576 0.00001 0.00013 -0.00012 0.00001 2.74577 R13 2.45978 -0.00002 0.00015 -0.00012 0.00003 2.45982 R14 2.60249 -0.00010 -0.00007 -0.00007 -0.00014 2.60234 R15 2.19206 -0.00009 0.00005 -0.00007 -0.00002 2.19204 R16 2.04129 0.00003 -0.00002 0.00005 0.00003 2.04132 R17 2.04002 0.00002 -0.00003 0.00004 0.00001 2.04004 R18 2.86845 -0.00002 -0.00020 0.00004 -0.00017 2.86828 R19 2.05237 0.00002 -0.00005 0.00006 0.00002 2.05238 R20 2.06494 0.00007 -0.00000 0.00010 0.00010 2.06504 R21 2.97880 0.00009 0.00086 -0.00001 0.00085 2.97965 R22 2.77282 0.00005 -0.00006 0.00006 0.00001 2.77283 R23 2.79046 0.00004 -0.00015 0.00007 -0.00008 2.79039 R24 2.77330 0.00003 -0.00003 -0.00000 -0.00003 2.77327 R25 2.99802 -0.00001 -0.00052 0.00013 -0.00039 2.99763 R26 2.54544 -0.00003 -0.00014 0.00009 -0.00005 2.54539 R27 2.04478 0.00001 0.00001 0.00000 0.00001 2.04479 R28 2.73347 -0.00004 -0.00006 -0.00011 -0.00017 2.73330 R29 2.55756 -0.00005 0.00019 -0.00010 0.00009 2.55765 R30 2.05744 0.00001 -0.00009 0.00008 -0.00001 2.05743 R31 2.52961 0.00003 0.00024 -0.00009 0.00016 2.52976 R32 2.79173 -0.00001 0.00001 0.00001 0.00002 2.79175 R33 2.05047 0.00004 0.00001 0.00006 0.00007 2.05055 R34 2.58414 0.00001 0.00001 0.00001 0.00002 2.58416 R35 2.04102 0.00002 -0.00004 0.00006 0.00002 2.04104 R36 2.78910 -0.00000 0.00005 -0.00003 0.00002 2.78912 R37 2.64686 -0.00005 0.00001 -0.00005 -0.00004 2.64682 R38 2.64591 -0.00009 -0.00021 0.00005 -0.00016 2.64574 R39 2.61816 0.00004 0.00019 -0.00010 0.00009 2.61825 R40 2.04884 0.00004 -0.00005 0.00010 0.00004 2.04888 R41 2.64537 -0.00006 -0.00013 0.00003 -0.00011 2.64526 R42 2.04824 0.00002 -0.00007 0.00009 0.00002 2.04826 R43 2.64416 -0.00005 -0.00004 -0.00003 -0.00007 2.64409 R44 2.71200 0.00007 0.00010 0.00003 0.00013 2.71213 R45 2.61909 0.00006 0.00021 -0.00008 0.00013 2.61922 R46 2.04849 0.00002 -0.00010 0.00010 -0.00000 2.04849 R47 2.04708 0.00003 0.00003 0.00002 0.00005 2.04713 A1 1.55431 -0.00005 -0.00011 -0.00001 -0.00012 1.55419 A2 1.86564 0.00002 0.00014 0.00016 0.00030 1.86594 A3 1.79413 0.00003 -0.00052 0.00037 -0.00015 1.79398 A4 1.79367 0.00003 -0.00019 0.00015 -0.00004 1.79363 A5 1.91048 -0.00006 0.00022 -0.00022 0.00000 1.91048 A6 2.09545 0.00005 -0.00003 0.00002 -0.00002 2.09543 A7 2.27705 0.00001 -0.00021 0.00020 -0.00002 2.27703 A8 1.94932 0.00002 -0.00010 0.00009 -0.00001 1.94931 A9 2.00034 -0.00002 0.00033 -0.00023 0.00010 2.00044 A10 2.15907 -0.00001 -0.00022 0.00007 -0.00015 2.15892 A11 2.12378 0.00003 -0.00011 0.00016 0.00005 2.12382 A12 1.92612 0.00002 0.00015 -0.00007 0.00009 1.92621 A13 2.21319 -0.00004 -0.00002 -0.00013 -0.00016 2.21303 A14 2.14387 0.00002 -0.00013 0.00020 0.00007 2.14394 A15 1.92406 0.00008 0.00029 -0.00013 0.00017 1.92423 A16 1.89017 -0.00002 0.00001 0.00000 0.00001 1.89019 A17 1.90579 -0.00005 -0.00023 -0.00003 -0.00025 1.90553 A18 1.96257 -0.00003 0.00001 -0.00002 -0.00001 1.96257 A19 1.87515 0.00001 0.00016 -0.00003 0.00013 1.87528 A20 1.90551 0.00001 -0.00027 0.00020 -0.00007 1.90544 A21 1.97531 -0.00002 0.00027 -0.00020 0.00008 1.97538 A22 2.00444 0.00002 -0.00002 -0.00005 -0.00007 2.00437 A23 2.00833 0.00001 -0.00026 0.00024 -0.00002 2.00831 A24 2.11427 0.00001 -0.00022 0.00012 -0.00010 2.11416 A25 2.11271 0.00001 0.00032 -0.00002 0.00030 2.11301 A26 2.02450 -0.00003 -0.00019 -0.00017 -0.00036 2.02414 A27 2.16526 0.00002 -0.00027 0.00012 -0.00015 2.16512 A28 1.95313 0.00001 -0.00009 0.00016 0.00008 1.95321 A29 2.07558 -0.00000 0.00059 -0.00016 0.00044 2.07602 A30 2.09374 -0.00001 0.00010 -0.00007 0.00002 2.09376 A31 2.09831 -0.00005 0.00010 -0.00020 -0.00010 2.09821 A32 2.08300 0.00004 -0.00001 0.00014 0.00013 2.08314 A33 2.10175 0.00001 -0.00008 0.00005 -0.00003 2.10172 A34 2.10761 -0.00003 -0.00039 0.00013 -0.00026 2.10735 A35 2.07568 -0.00003 0.00016 -0.00018 -0.00002 2.07567 A36 2.08368 0.00006 0.00022 0.00003 0.00025 2.08393 A37 2.04320 0.00002 -0.00007 0.00019 0.00012 2.04332 A38 2.06042 0.00001 0.00022 -0.00013 0.00009 2.06051 A39 2.16597 -0.00003 -0.00019 -0.00004 -0.00023 2.16574 A40 2.11737 -0.00001 -0.00015 -0.00006 -0.00021 2.11717 A41 2.05833 0.00005 -0.00008 0.00007 -0.00001 2.05832 A42 2.11121 -0.00003 -0.00011 -0.00000 -0.00012 2.11109 A43 2.10935 -0.00001 0.00024 -0.00007 0.00018 2.10952 A44 2.19284 -0.00002 0.00017 -0.00003 0.00014 2.19298 A45 2.02676 0.00002 -0.00032 0.00021 -0.00011 2.02665 A46 2.12849 0.00000 0.00017 0.00001 0.00017 2.12866 A47 1.92661 -0.00001 -0.00040 0.00011 -0.00029 1.92633 A48 1.94736 -0.00001 0.00003 -0.00017 -0.00014 1.94722 A49 1.99223 0.00004 0.00010 0.00001 0.00011 1.99234 A50 2.19491 0.00003 0.00003 0.00006 0.00010 2.19501 A51 2.09592 -0.00007 -0.00013 -0.00007 -0.00020 2.09572 A52 1.93170 0.00003 0.00016 -0.00005 0.00011 1.93181 A53 2.10249 -0.00003 -0.00042 0.00020 -0.00022 2.10227 A54 2.24894 -0.00000 0.00026 -0.00015 0.00011 2.24905 A55 1.99717 -0.00003 -0.00005 -0.00003 -0.00008 1.99709 A56 2.07833 -0.00002 0.00000 -0.00004 -0.00004 2.07830 A57 2.20764 0.00005 0.00004 0.00008 0.00012 2.20776 A58 2.11803 0.00004 0.00004 0.00005 0.00009 2.11812 A59 2.08798 -0.00001 0.00001 -0.00004 -0.00002 2.08795 A60 2.07718 -0.00003 -0.00006 -0.00001 -0.00007 2.07711 A61 2.10742 0.00002 0.00001 0.00002 0.00003 2.10745 A62 2.10269 -0.00002 0.00007 -0.00010 -0.00003 2.10265 A63 2.07302 0.00001 -0.00008 0.00008 -0.00000 2.07302 A64 2.08843 0.00003 -0.00005 0.00009 0.00005 2.08848 A65 2.09892 0.00001 -0.00009 0.00010 0.00001 2.09893 A66 2.09582 -0.00004 0.00013 -0.00019 -0.00006 2.09576 A67 2.09738 -0.00006 0.00010 -0.00020 -0.00009 2.09729 A68 2.09227 0.00004 -0.00000 0.00007 0.00007 2.09234 A69 2.09353 0.00002 -0.00010 0.00012 0.00002 2.09356 A70 2.08817 0.00004 -0.00015 0.00020 0.00005 2.08822 A71 2.09563 -0.00004 0.00018 -0.00022 -0.00004 2.09559 A72 2.09938 -0.00000 -0.00004 0.00002 -0.00001 2.09937 A73 2.10775 0.00000 0.00013 -0.00010 0.00003 2.10778 A74 2.08009 -0.00002 0.00008 -0.00010 -0.00003 2.08006 A75 2.09534 0.00002 -0.00021 0.00020 -0.00001 2.09534 A76 3.14186 -0.00002 0.00032 -0.00023 0.00009 3.14195 A77 3.14132 0.00001 0.00016 -0.00004 0.00011 3.14143 D1 0.00705 -0.00003 -0.00013 -0.00034 -0.00047 0.00658 D2 3.13181 -0.00001 0.00021 -0.00008 0.00012 3.13194 D3 -0.00806 0.00003 0.00017 0.00031 0.00048 -0.00758 D4 3.12269 0.00001 0.00021 -0.00002 0.00019 3.12288 D5 -0.85281 0.00001 0.00124 0.00021 0.00144 -0.85136 D6 1.67613 0.00002 0.00120 0.00007 0.00127 1.67739 D7 2.89875 -0.00001 0.00065 0.00018 0.00083 2.89957 D8 -0.00796 0.00001 -0.00005 0.00033 0.00029 -0.00767 D9 3.13437 0.00001 -0.00005 0.00015 0.00009 3.13446 D10 0.00683 -0.00002 0.00022 -0.00043 -0.00021 0.00661 D11 -3.13267 0.00000 -0.00036 0.00035 -0.00000 -3.13268 D12 -0.00105 -0.00001 0.00027 -0.00018 0.00009 -0.00096 D13 3.12082 -0.00002 -0.00088 -0.00034 -0.00123 3.11959 D14 0.00569 -0.00000 -0.00013 -0.00010 -0.00023 0.00546 D15 -3.13661 0.00000 -0.00013 0.00008 -0.00005 -3.13666 D16 -0.00387 0.00002 -0.00032 0.00041 0.00009 -0.00378 D17 3.13573 -0.00000 0.00023 -0.00034 -0.00011 3.13561 D18 -3.12303 0.00003 0.00098 0.00060 0.00158 -3.12145 D19 0.01657 0.00001 0.00153 -0.00015 0.00138 0.01795 D20 -0.83749 -0.00001 -0.00153 -0.00009 -0.00161 -0.83910 D21 -2.99135 -0.00001 -0.00174 0.00002 -0.00172 -2.99307 D22 1.21870 0.00001 -0.00129 -0.00021 -0.00151 1.21720 D23 2.27966 -0.00003 -0.00295 -0.00029 -0.00324 2.27642 D24 0.12581 -0.00003 -0.00317 -0.00019 -0.00335 0.12245 D25 -1.94733 -0.00000 -0.00272 -0.00042 -0.00313 -1.95047 D26 -0.00393 0.00002 0.00005 0.00027 0.00033 -0.00360 D27 -3.12974 0.00000 -0.00027 0.00003 -0.00023 -3.12998 D28 -0.00255 0.00000 0.00008 -0.00003 0.00006 -0.00250 D29 -3.13479 -0.00000 0.00030 -0.00020 0.00011 -3.13468 D30 1.17871 -0.00001 -0.00082 -0.00007 -0.00089 1.17782 D31 -1.30725 -0.00003 -0.00087 0.00016 -0.00072 -1.30797 D32 -2.61347 0.00000 -0.00042 0.00006 -0.00036 -2.61383 D33 -2.99336 0.00000 -0.00059 -0.00017 -0.00076 -2.99412 D34 0.80386 -0.00002 -0.00064 0.00006 -0.00058 0.80328 D35 -0.50235 0.00001 -0.00019 -0.00004 -0.00023 -0.50258 D36 -0.89628 0.00000 -0.00081 0.00005 -0.00076 -0.89704 D37 2.90094 -0.00002 -0.00086 0.00028 -0.00059 2.90035 D38 1.59473 0.00001 -0.00041 0.00018 -0.00023 1.59450 D39 -0.03166 -0.00002 -0.00126 0.00042 -0.00084 -0.03251 D40 -2.58281 -0.00002 -0.00020 0.00016 -0.00004 -2.58285 D41 2.44421 -0.00001 -0.00110 0.00014 -0.00097 2.44325 D42 -0.10693 -0.00002 -0.00005 -0.00012 -0.00017 -0.10710 D43 0.07991 0.00002 0.00048 0.00014 0.00061 0.08052 D44 2.67743 0.00000 0.00019 0.00012 0.00032 2.67775 D45 -2.39971 0.00002 -0.00012 0.00016 0.00004 -2.39967 D46 0.19781 -0.00000 -0.00040 0.00015 -0.00026 0.19756 D47 -2.87691 -0.00001 0.00142 -0.00012 0.00130 -2.87561 D48 0.28149 -0.00001 0.00072 0.00021 0.00093 0.28242 D49 -0.25559 0.00000 0.00043 0.00011 0.00054 -0.25505 D50 2.90281 0.00000 -0.00027 0.00044 0.00017 2.90298 D51 2.30732 0.00000 0.00142 -0.00002 0.00141 2.30873 D52 -0.81747 -0.00000 0.00073 0.00031 0.00104 -0.81643 D53 0.02355 -0.00001 -0.00196 0.00021 -0.00175 0.02181 D54 3.06655 -0.00000 -0.00146 0.00024 -0.00122 3.06533 D55 -2.54838 -0.00000 -0.00091 0.00006 -0.00085 -2.54922 D56 0.49462 0.00000 -0.00041 0.00009 -0.00032 0.49430 D57 1.17865 0.00000 -0.00210 0.00022 -0.00188 1.17677 D58 -2.06154 0.00001 -0.00160 0.00025 -0.00135 -2.06289 D59 -0.23418 -0.00003 -0.00099 -0.00007 -0.00106 -0.23524 D60 -2.57223 0.00000 -0.00072 0.00006 -0.00067 -2.57290 D61 2.28165 -0.00003 0.00005 -0.00013 -0.00009 2.28156 D62 -0.05640 0.00000 0.00032 -0.00001 0.00031 -0.05609 D63 3.12908 0.00001 -0.00004 0.00009 0.00005 3.12913 D64 -0.20702 -0.00000 -0.00009 -0.00005 -0.00014 -0.20716 D65 -0.02950 0.00001 0.00066 -0.00024 0.00042 -0.02908 D66 2.91759 0.00000 0.00061 -0.00038 0.00023 2.91782 D67 -2.84760 -0.00002 -0.00044 -0.00027 -0.00071 -2.84831 D68 0.46307 -0.00001 -0.00017 -0.00041 -0.00058 0.46249 D69 0.48492 -0.00001 -0.00033 -0.00017 -0.00050 0.48442 D70 -2.48760 0.00000 -0.00005 -0.00031 -0.00036 -2.48796 D71 -0.25251 0.00004 0.00038 0.00038 0.00076 -0.25175 D72 2.70877 0.00003 0.00013 0.00052 0.00065 2.70942 D73 2.79357 -0.00001 0.00053 -0.00030 0.00024 2.79381 D74 -0.24642 -0.00002 0.00002 -0.00033 -0.00031 -0.24673 D75 -0.04900 -0.00003 -0.00055 -0.00033 -0.00087 -0.04988 D76 3.07484 -0.00001 -0.00019 -0.00005 -0.00024 3.07460 D77 1.28618 0.00001 0.00026 -0.00040 -0.00014 1.28604 D78 -1.87317 0.00003 0.00062 -0.00013 0.00050 -1.87267 D79 -2.66728 -0.00002 -0.00018 -0.00041 -0.00059 -2.66787 D80 0.45656 -0.00000 0.00018 -0.00014 0.00004 0.45661 D81 0.00781 -0.00002 -0.00018 -0.00023 -0.00041 0.00740 D82 3.13923 -0.00002 -0.00042 -0.00005 -0.00047 3.13877 D83 -3.12177 -0.00000 -0.00022 0.00013 -0.00009 -3.12187 D84 0.00965 0.00000 -0.00046 0.00031 -0.00015 0.00949 D85 -2.95222 0.00000 0.00019 0.00003 0.00022 -2.95200 D86 0.18989 0.00000 0.00021 0.00002 0.00023 0.19012 D87 0.19997 -0.00000 0.00045 -0.00017 0.00028 0.20025 D88 -2.94110 -0.00000 0.00046 -0.00017 0.00029 -2.94081 D89 -3.13208 0.00000 0.00001 0.00001 0.00002 -3.13206 D90 0.02171 0.00000 -0.00007 0.00011 0.00003 0.02175 D91 0.00899 0.00000 -0.00001 0.00002 0.00001 0.00900 D92 -3.12040 0.00000 -0.00009 0.00012 0.00003 -3.12037 D93 3.13408 -0.00000 -0.00001 -0.00001 -0.00002 3.13406 D94 -0.00629 -0.00000 0.00012 -0.00012 -0.00000 -0.00629 D95 -0.00700 -0.00000 0.00001 -0.00002 -0.00001 -0.00701 D96 3.13581 -0.00000 0.00013 -0.00013 0.00001 3.13582 D97 -0.00484 0.00000 -0.00002 0.00001 -0.00000 -0.00485 D98 -3.14021 0.00000 -0.00001 0.00002 0.00000 -3.14020 D99 3.12475 -0.00000 0.00006 -0.00008 -0.00002 3.12473 D100 -0.01061 -0.00000 0.00007 -0.00008 -0.00001 -0.01062 D101 -0.00140 -0.00000 0.00005 -0.00005 0.00000 -0.00140 D102 -3.13980 -0.00000 0.00008 -0.00005 0.00003 -3.13978 D103 3.13397 -0.00000 0.00004 -0.00005 -0.00000 3.13397 D104 -0.00443 -0.00000 0.00008 -0.00006 0.00002 -0.00441 D105 0.00336 0.00000 -0.00005 0.00004 -0.00001 0.00336 D106 -3.14001 0.00000 -0.00003 0.00003 -0.00000 -3.14002 D107 -3.14142 0.00000 -0.00008 0.00005 -0.00003 -3.14145 D108 -0.00162 -0.00000 -0.00006 0.00004 -0.00003 -0.00164 D109 0.00089 0.00000 0.00002 -0.00001 0.00001 0.00091 D110 3.14126 0.00000 -0.00010 0.00010 -0.00001 3.14125 D111 -3.13891 0.00000 0.00000 0.00000 0.00001 -3.13890 D112 0.00145 0.00000 -0.00012 0.00011 -0.00001 0.00144 Item Value Threshold Converged? Maximum Force 0.000138 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.009007 0.000006 NO RMS Displacement 0.001282 0.000004 NO Predicted change in Energy=-5.985753D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729345 5.240566 7.314275 2 9 0 -1.082565 8.018239 3.890839 3 9 0 3.941931 9.707091 4.062241 4 8 0 3.113635 5.632772 4.849295 5 1 0 3.279894 5.419380 3.909583 6 7 0 5.209922 7.484940 0.926461 7 7 0 4.346240 6.050945 2.433129 8 7 0 4.956618 7.084363 3.061015 9 7 0 2.067337 7.504945 8.473800 10 7 0 -0.542858 9.411494 15.372726 11 6 0 4.522408 6.340020 1.156359 12 6 0 5.460681 7.926375 2.148419 13 6 0 4.960472 7.154251 4.512329 14 6 0 3.562391 6.916827 5.053440 15 6 0 2.450466 8.030509 4.955894 16 6 0 1.091978 7.560249 4.618636 17 6 0 0.152316 8.436341 4.213900 18 6 0 0.395587 9.854957 4.356790 19 6 0 1.685484 10.264164 4.333600 20 6 0 2.693723 9.394435 4.471908 21 6 0 3.120026 7.538067 6.306993 22 6 0 2.339029 6.871834 7.369389 23 6 0 1.068699 5.464977 8.880003 24 6 0 1.346691 6.720110 9.346215 25 6 0 0.942427 7.281813 10.649848 26 6 0 0.410372 6.470207 11.659793 27 6 0 0.024564 7.012715 12.874905 28 6 0 0.173240 8.386513 13.098623 29 6 0 0.710286 9.207292 12.100808 30 6 0 1.090467 8.653431 10.888459 31 6 0 -0.222766 8.953133 14.356362 32 1 0 4.141696 5.701867 0.372337 33 1 0 5.989138 8.829504 2.413932 34 1 0 0.855576 6.508709 4.714667 35 1 0 -0.442049 10.492817 4.634043 36 1 0 3.766293 8.310138 6.711581 37 1 0 0.511155 4.672747 9.357572 38 1 0 0.303600 5.402029 11.507691 39 1 0 -0.385052 6.377080 13.651436 40 1 0 0.826075 10.270725 12.276274 41 1 0 1.506707 9.282820 10.111194 42 1 0 5.360344 8.120339 4.806157 43 1 0 5.603475 6.364265 4.908079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228979 0.000000 3 F 5.951563 5.303504 0.000000 4 O 2.854157 4.921096 4.231501 0.000000 5 H 3.745411 5.077939 4.341205 0.977873 0.000000 6 N 7.612871 6.976198 4.047083 4.818046 4.109813 7 N 5.597360 5.955425 4.023043 2.744456 1.927663 8 N 5.648460 6.167047 2.985088 2.949856 2.510705 9 N 2.566350 5.584701 5.274978 4.211509 5.162552 10 N 9.354046 11.578695 12.170775 11.763983 12.726117 11 C 6.850542 6.458290 4.485340 4.015297 3.157793 12 C 6.915382 6.771893 3.023288 4.250173 3.760658 13 C 4.685432 6.136043 2.785138 2.416454 2.489462 14 C 3.358763 4.913285 2.985313 1.375447 1.905403 15 C 3.723676 3.690095 2.415369 2.490040 2.932697 16 C 3.612982 2.338392 3.611196 2.802761 3.142142 17 C 4.723593 1.343171 3.999874 4.127122 4.356192 18 C 5.640766 2.403243 3.561626 5.045512 5.309761 19 C 5.841480 3.591979 2.339982 4.873946 5.117994 20 C 5.124813 4.061023 1.350409 3.803795 4.057200 21 C 2.868296 4.871358 3.227863 2.398974 3.203430 22 C 1.742352 5.012172 4.641681 2.913103 3.868476 23 C 1.714152 6.003236 7.032910 4.522889 5.440270 24 C 2.542490 6.111265 6.601341 4.952443 5.914908 25 C 3.988982 7.094162 7.633843 6.409361 7.373166 26 C 4.704810 8.061137 8.981766 7.375081 8.330915 27 C 6.080082 9.107703 10.013414 8.709594 9.670206 28 C 6.765879 9.300320 9.879430 9.180437 10.143649 29 C 6.299547 8.487152 8.678241 8.434318 9.383353 30 C 4.983032 7.354742 7.472503 7.049049 7.997336 31 C 8.196638 10.542318 11.130233 10.608520 11.571138 32 H 7.363609 6.711061 5.449506 4.593999 3.651659 33 H 7.418873 7.269690 2.770946 4.941519 4.604989 34 H 3.021527 2.591093 4.492315 2.425741 2.777070 35 H 6.283688 2.661982 4.490390 6.025717 6.333835 36 H 3.732917 5.617225 3.000221 3.326013 4.055152 37 H 2.445704 6.604349 8.071888 5.293308 6.156619 38 H 4.432105 8.172053 9.338401 7.230752 8.160262 39 H 6.776573 9.922156 11.034691 9.501184 10.452402 40 H 7.123189 8.890001 8.803213 9.050058 9.977889 41 H 4.920584 6.855386 6.534535 6.602473 7.518666 42 H 5.269526 6.508403 2.254570 3.352246 3.525237 43 H 4.696952 6.962293 3.827617 2.595735 2.699783 6 7 8 9 10 6 N 0.000000 7 N 2.252185 0.000000 8 N 2.186537 1.354531 0.000000 9 N 8.175486 6.617947 6.150047 0.000000 10 N 15.668461 14.234807 13.683494 7.618611 0.000000 11 C 1.355128 1.320886 2.090526 7.805726 15.401167 12 C 1.323226 2.200062 1.340110 7.190468 14.598985 13 C 3.609713 2.432619 1.453001 4.917974 12.382650 14 C 4.479851 2.868833 2.437559 3.778880 11.382623 15 C 4.914120 3.725181 3.281244 3.577522 10.926001 16 C 5.531301 4.200555 4.193817 3.977018 11.034049 17 C 6.106701 5.142981 5.122334 4.762515 11.222905 18 C 6.368827 5.811939 5.491651 5.026636 11.064727 19 C 5.635100 5.333163 4.736130 4.990025 11.294019 20 C 4.748435 4.250454 3.528137 4.469638 11.371173 21 C 5.772401 4.326887 3.757032 2.409212 9.955600 22 C 7.080202 5.391607 5.045695 1.301679 8.877418 23 C 9.191780 7.255882 7.183241 2.307325 7.767082 24 C 9.295256 7.565437 7.257272 1.377101 6.865332 25 C 10.620595 8.978611 8.587381 2.459756 5.389544 26 C 11.801262 10.039829 9.746001 3.737214 4.831737 27 C 13.033659 11.341630 10.983749 4.876981 3.509304 28 C 13.203883 11.688523 11.195083 5.074815 2.595174 29 C 12.168782 10.800310 10.210584 4.230219 3.509632 30 C 10.843279 9.426855 8.870062 2.846731 4.832293 31 C 14.561317 13.094350 12.565954 6.476601 1.159978 32 H 2.151164 2.100132 3.131194 8.554984 16.146766 33 H 2.151187 3.227983 2.128458 7.338731 14.523637 34 H 5.853534 4.195200 4.459203 4.073319 11.134451 35 H 7.398532 6.892167 6.575530 5.474315 10.793458 36 H 6.019355 4.872930 4.030637 2.576859 9.736385 37 H 10.053381 8.034626 8.076179 3.350239 7.729731 38 H 11.847909 9.955486 9.789135 4.091152 5.633009 39 H 13.944751 12.179569 11.882370 5.839025 3.492193 40 H 12.481865 11.273225 10.589395 4.863031 3.492889 41 H 10.065064 8.801173 8.151082 2.481170 5.648096 42 H 3.934260 3.307879 2.069242 4.967314 12.172398 43 H 4.155007 2.793597 2.085332 5.149736 12.512867 11 12 13 14 15 11 C 0.000000 12 C 2.093099 0.000000 13 C 3.481006 2.536622 0.000000 14 C 4.054821 3.614116 1.517828 0.000000 15 C 4.646199 4.117542 2.695312 1.576763 0.000000 16 C 5.024358 5.032056 3.891193 2.589592 1.476610 17 C 5.730691 5.718830 4.985096 3.826534 2.448826 18 C 6.295092 5.852479 5.306239 4.375680 2.812483 19 C 5.791537 4.948978 4.519850 3.904563 2.441651 20 C 4.864814 3.899983 3.187195 2.689109 1.467553 21 C 5.470925 4.787816 2.599111 1.467318 1.586278 22 C 6.606944 6.173759 3.887740 2.619592 2.679535 23 C 8.505791 8.406082 6.089017 4.792594 4.887726 24 C 8.792234 8.377843 6.050980 4.834868 4.712790 25 C 10.189680 9.649061 7.336900 6.190090 5.937663 26 C 11.280422 10.867027 8.500446 7.333390 7.179052 27 C 12.570101 12.060002 9.711638 8.584913 8.344558 28 C 12.873269 12.168637 9.907598 8.852756 8.462655 29 C 11.938780 11.102119 8.936670 7.940159 7.447337 30 C 10.575626 9.798759 7.607859 6.570666 6.118248 31 C 14.268326 13.505172 11.269735 10.247845 9.816629 32 H 1.080218 3.137296 4.463109 4.870774 5.412192 33 H 3.151241 1.079540 2.875394 4.063796 4.429691 34 H 5.112305 5.459157 4.160269 2.758292 2.217598 35 H 7.347506 6.899796 6.352013 5.385085 3.812242 36 H 5.942522 4.882691 2.756601 2.175390 2.211793 37 H 9.280616 9.330369 7.030695 5.733367 5.866026 38 H 11.217318 10.980154 8.584395 7.387266 7.378617 39 H 13.424286 12.995857 10.616115 9.476242 9.294430 40 H 12.359847 11.381959 9.331907 8.420533 7.825929 41 H 9.896646 8.993311 6.914231 5.950180 5.388514 42 H 4.146408 2.666694 1.086075 2.177665 2.915113 43 H 3.904446 3.174318 1.092771 2.119546 3.566528 16 17 18 19 20 16 C 0.000000 17 C 1.346964 0.000000 18 C 2.412303 1.446399 0.000000 19 C 2.782921 2.388697 1.353448 0.000000 20 C 2.439540 2.728234 2.346648 1.338694 0.000000 21 C 2.638943 3.741020 4.073553 3.658386 2.644876 22 C 3.097692 4.145662 4.663876 4.599026 3.858072 23 C 4.748679 5.607252 6.339121 6.639458 6.124756 24 C 4.808401 5.541899 5.968771 6.148285 5.720610 25 C 6.039488 6.586247 6.820754 7.024353 6.759967 26 C 7.157561 7.705427 8.049262 8.348241 8.088912 27 C 8.342970 8.778157 8.987451 9.288943 9.132762 28 C 8.569537 8.884887 8.867097 9.090549 9.043724 29 C 7.670810 7.944118 7.777423 7.899209 7.884741 30 C 6.364411 6.743664 6.677517 6.776038 6.655197 31 C 9.924313 10.162544 10.059180 10.286690 10.315187 32 H 5.548461 6.176577 6.867121 6.522203 5.704224 33 H 5.518506 6.120699 6.009498 4.925933 3.926090 34 H 1.082056 2.112133 3.396622 3.864894 3.430034 35 H 3.309596 2.181487 1.088747 2.160775 3.326529 36 H 3.477745 4.394902 4.392398 3.715208 2.709657 37 H 5.579654 6.383633 7.202533 7.608107 7.136361 38 H 7.262130 7.901223 8.424513 8.775964 8.435297 39 H 9.228921 9.674524 9.954671 10.306241 10.141352 40 H 8.127533 8.295830 7.942065 7.989036 8.072429 41 H 5.771261 6.109745 5.888557 5.863070 5.763940 42 H 4.309039 5.251113 5.278223 4.280641 2.974208 43 H 4.676297 5.872862 6.293722 5.557867 4.223604 21 22 23 24 25 21 C 0.000000 22 C 1.477332 0.000000 23 C 3.889220 2.423828 0.000000 24 C 3.612568 2.217114 1.367476 0.000000 25 C 4.864977 3.588870 2.539526 1.475940 0.000000 26 C 6.093852 4.721079 3.028385 2.508344 1.400634 27 C 7.279791 5.973885 4.409643 3.779589 2.421934 28 C 7.451822 6.309438 5.209028 4.270181 2.794370 29 C 6.493185 5.522090 4.950451 3.765483 2.422115 30 C 5.133516 4.137251 3.768369 2.486342 1.400066 31 C 8.830007 7.727379 6.620092 5.705363 4.229566 32 H 6.295679 7.319643 9.048746 9.454066 10.879282 33 H 5.005550 6.458508 8.794364 8.605720 9.782380 34 H 2.953441 3.062686 4.299398 4.662309 5.985951 35 H 4.921146 5.322408 6.752015 6.295830 6.958249 36 H 1.085102 2.130378 4.480403 3.914583 4.953950 37 H 4.931765 3.482812 1.080072 2.211322 2.943332 38 H 6.288257 4.840335 2.737532 2.738129 2.162772 39 H 8.220359 6.865093 5.070690 4.653120 3.404449 40 H 6.954275 6.157840 5.889714 4.632834 3.404760 41 H 4.485411 3.744744 4.035296 2.679232 2.147694 42 H 2.758727 4.154187 6.485784 6.219501 7.373591 43 H 3.082578 4.119743 6.095005 6.159861 7.452192 26 27 28 29 30 26 C 0.000000 27 C 1.385518 0.000000 28 C 2.408047 1.399812 0.000000 29 C 2.788562 2.426027 1.399190 0.000000 30 C 2.413287 2.788200 2.407773 1.386033 0.000000 31 C 3.719848 2.453794 1.435196 2.454121 3.720316 32 H 11.913009 13.228125 13.598320 12.712969 11.340659 33 H 11.053274 12.178211 12.173066 11.038322 9.790076 34 H 6.959488 8.217913 8.618726 7.865020 6.539933 35 H 8.140589 8.957714 8.744381 7.663747 6.696990 36 H 6.255586 7.326009 7.328722 6.260018 4.972344 37 H 2.922541 4.252512 5.282206 5.303498 4.304075 38 H 1.084223 2.131067 3.384553 3.872623 3.402091 39 H 2.146628 1.083890 2.157571 3.407978 3.872076 40 H 3.872570 3.408138 2.157014 1.084014 2.147457 41 H 3.392772 3.871463 3.392084 2.144424 1.083295 42 H 8.613797 9.736636 9.784779 8.718741 7.450533 43 H 8.518520 9.747566 10.033042 9.152127 7.834058 31 32 33 34 35 31 C 0.000000 32 H 15.005739 0.000000 33 H 13.461972 4.166925 0.000000 34 H 10.005015 5.505035 6.085469 0.000000 35 H 9.845923 7.882009 7.003976 4.190877 0.000000 36 H 8.646891 6.865130 4.866268 3.962964 5.175944 37 H 6.621801 9.745479 9.772465 5.004593 7.556026 38 H 4.582829 11.782062 11.259191 6.904679 8.585985 39 H 2.675688 14.045705 13.150140 9.023432 9.912412 40 H 2.676357 13.174654 11.224977 8.445800 7.749913 41 H 4.595783 10.705687 8.918830 6.102637 5.938092 42 H 11.093741 5.195466 2.573137 4.785255 6.271048 43 H 11.398130 4.811291 3.528017 4.754031 7.325872 36 37 38 39 40 36 H 0.000000 37 H 5.552279 0.000000 38 H 6.591662 2.279900 0.000000 39 H 8.314563 4.705869 2.453692 0.000000 40 H 6.592009 6.321025 4.956602 4.303298 0.000000 41 H 4.196333 4.776175 4.296302 4.955340 2.475234 42 H 2.491519 7.491056 8.824423 10.690533 8.999244 43 H 3.227116 6.970720 8.518770 10.597589 9.611153 41 42 43 41 H 0.000000 42 H 6.659227 0.000000 43 H 7.236979 1.775752 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259301 0.0643699 0.0619547 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8663443404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8321967339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.001257 0.001099 -0.000694 Rot= 1.000000 -0.000025 0.000013 0.000058 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= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3239 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1945 1820. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31451961 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017600 0.000048630 -0.000028780 2 9 -0.000002552 0.000013407 0.000000154 3 9 0.000004494 0.000031336 -0.000021077 4 8 -0.000004320 0.000119302 0.000128682 5 1 0.000032387 -0.000035305 -0.000103456 6 7 -0.000026622 -0.000081697 0.000128256 7 7 0.000013881 -0.000012816 -0.000029086 8 7 0.000058280 -0.000014932 0.000115987 9 7 -0.000007476 -0.000037232 -0.000014979 10 7 0.000011785 -0.000039340 -0.000050354 11 6 -0.000008922 0.000056410 -0.000100117 12 6 -0.000016190 0.000045863 -0.000073525 13 6 -0.000040439 0.000013926 -0.000002778 14 6 -0.000007231 -0.000133793 -0.000016703 15 6 -0.000026071 0.000090859 -0.000018912 16 6 -0.000015629 -0.000074579 -0.000008162 17 6 0.000024399 0.000040188 0.000032758 18 6 0.000035670 -0.000050440 -0.000030143 19 6 -0.000043696 0.000025843 0.000054665 20 6 -0.000000796 -0.000029805 -0.000001773 21 6 -0.000007472 0.000013199 -0.000023028 22 6 0.000001384 -0.000035242 0.000025426 23 6 0.000005958 0.000005744 0.000017588 24 6 -0.000000489 0.000024997 -0.000010433 25 6 0.000003114 -0.000015810 0.000009769 26 6 -0.000000943 0.000049560 0.000014957 27 6 0.000029341 0.000008772 -0.000068769 28 6 -0.000008641 0.000005103 0.000023988 29 6 -0.000008298 -0.000079588 -0.000014340 30 6 -0.000004486 0.000008722 0.000004135 31 6 -0.000016147 0.000059502 0.000066806 32 1 0.000000554 -0.000007884 -0.000017103 33 1 0.000009406 0.000017582 -0.000014090 34 1 -0.000005049 -0.000003307 0.000000201 35 1 -0.000015011 0.000012231 -0.000016812 36 1 0.000001600 0.000013804 0.000023725 37 1 -0.000008761 -0.000011407 0.000013922 38 1 0.000004476 -0.000027475 -0.000012900 39 1 -0.000008003 -0.000001776 0.000022311 40 1 -0.000003956 0.000016688 0.000013208 41 1 0.000007309 -0.000004785 -0.000014731 42 1 0.000005569 0.000005732 -0.000003813 43 1 0.000019996 -0.000030184 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133793 RMS 0.000039599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112485 RMS 0.000021142 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= -6.69D-07 DEPred=-5.99D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.06D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00417 0.01053 0.01090 0.01134 Eigenvalues --- 0.01354 0.01459 0.01538 0.01630 0.01787 Eigenvalues --- 0.01804 0.01823 0.01856 0.01907 0.02060 Eigenvalues --- 0.02099 0.02109 0.02152 0.02155 0.02159 Eigenvalues --- 0.02187 0.02188 0.02213 0.02216 0.02217 Eigenvalues --- 0.02303 0.02375 0.02412 0.02434 0.02484 Eigenvalues --- 0.02520 0.02613 0.02694 0.02887 0.03216 Eigenvalues --- 0.03764 0.04635 0.05255 0.05722 0.06609 Eigenvalues --- 0.07333 0.08643 0.09182 0.10900 0.12128 Eigenvalues --- 0.12870 0.15777 0.15871 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16034 0.16088 Eigenvalues --- 0.16573 0.17687 0.18012 0.20402 0.20915 Eigenvalues --- 0.22017 0.22669 0.22993 0.23073 0.23327 Eigenvalues --- 0.23875 0.24140 0.24223 0.24528 0.24633 Eigenvalues --- 0.24877 0.24996 0.25002 0.25749 0.26235 Eigenvalues --- 0.28580 0.30149 0.30368 0.31125 0.31984 Eigenvalues --- 0.33079 0.33469 0.34180 0.34596 0.35010 Eigenvalues --- 0.35039 0.35102 0.35194 0.35324 0.35378 Eigenvalues --- 0.35401 0.35431 0.35580 0.35706 0.35752 Eigenvalues --- 0.35924 0.35976 0.36621 0.38761 0.40308 Eigenvalues --- 0.41943 0.42552 0.43697 0.45849 0.46385 Eigenvalues --- 0.46684 0.47773 0.48066 0.48450 0.49437 Eigenvalues --- 0.50451 0.51044 0.52212 0.52452 0.54302 Eigenvalues --- 0.55359 0.56022 0.57476 0.59301 0.60588 Eigenvalues --- 0.62872 0.66395 1.28854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.38588370D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18192 0.17014 -0.33512 -0.33039 0.32444 RFO-DIIS coefs: 0.09448 -0.13490 0.02028 0.01041 -0.00125 Iteration 1 RMS(Cart)= 0.00072956 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29257 -0.00004 -0.00012 -0.00001 -0.00013 3.29244 R2 3.23928 0.00003 0.00001 0.00006 0.00007 3.23934 R3 2.53823 -0.00000 0.00021 -0.00011 0.00009 2.53832 R4 2.55190 0.00002 -0.00017 0.00012 -0.00005 2.55185 R5 1.84791 0.00011 0.00007 0.00008 0.00015 1.84806 R6 2.59922 -0.00009 -0.00011 -0.00009 -0.00020 2.59902 R7 2.56082 -0.00008 -0.00004 -0.00008 -0.00012 2.56070 R8 2.50054 -0.00004 0.00007 -0.00008 -0.00001 2.50052 R9 2.55969 0.00007 -0.00011 0.00016 0.00005 2.55974 R10 2.49611 0.00003 0.00005 0.00001 0.00006 2.49617 R11 2.53244 0.00004 -0.00007 0.00009 0.00003 2.53247 R12 2.74577 -0.00001 -0.00001 -0.00000 -0.00002 2.74576 R13 2.45982 -0.00003 0.00002 -0.00003 -0.00001 2.45980 R14 2.60234 -0.00003 -0.00011 0.00002 -0.00009 2.60225 R15 2.19204 -0.00006 -0.00003 -0.00001 -0.00003 2.19201 R16 2.04132 0.00002 0.00002 0.00002 0.00003 2.04135 R17 2.04004 0.00001 0.00002 0.00001 0.00002 2.04006 R18 2.86828 0.00001 -0.00018 0.00013 -0.00004 2.86824 R19 2.05238 0.00000 0.00003 -0.00002 0.00001 2.05240 R20 2.06504 0.00003 0.00010 -0.00002 0.00009 2.06513 R21 2.97965 0.00006 0.00056 -0.00001 0.00055 2.98020 R22 2.77283 0.00001 -0.00000 -0.00002 -0.00002 2.77281 R23 2.79039 0.00003 0.00001 -0.00001 -0.00000 2.79038 R24 2.77327 0.00002 0.00005 -0.00009 -0.00004 2.77323 R25 2.99763 0.00001 -0.00027 0.00013 -0.00014 2.99749 R26 2.54539 0.00001 -0.00006 0.00006 -0.00000 2.54539 R27 2.04479 0.00000 0.00002 -0.00001 0.00000 2.04479 R28 2.73330 -0.00004 -0.00010 -0.00004 -0.00014 2.73316 R29 2.55765 -0.00004 0.00003 -0.00000 0.00002 2.55767 R30 2.05743 0.00001 -0.00000 0.00003 0.00002 2.05746 R31 2.52976 0.00001 0.00011 -0.00002 0.00009 2.52986 R32 2.79175 -0.00001 -0.00002 0.00004 0.00001 2.79176 R33 2.05055 0.00002 0.00007 -0.00001 0.00005 2.05060 R34 2.58416 -0.00000 0.00000 0.00001 0.00001 2.58416 R35 2.04104 0.00002 0.00003 -0.00000 0.00003 2.04107 R36 2.78912 -0.00001 0.00000 -0.00001 -0.00000 2.78912 R37 2.64682 -0.00003 -0.00005 0.00001 -0.00004 2.64677 R38 2.64574 -0.00002 -0.00015 0.00008 -0.00007 2.64567 R39 2.61825 -0.00001 0.00007 -0.00006 0.00001 2.61826 R40 2.04888 0.00003 0.00005 0.00000 0.00005 2.04894 R41 2.64526 -0.00001 -0.00010 0.00006 -0.00004 2.64522 R42 2.04826 0.00002 0.00002 0.00001 0.00004 2.04829 R43 2.64409 -0.00002 -0.00007 0.00002 -0.00005 2.64404 R44 2.71213 0.00002 0.00013 -0.00005 0.00007 2.71220 R45 2.61922 -0.00000 0.00011 -0.00007 0.00004 2.61927 R46 2.04849 0.00002 0.00000 0.00003 0.00003 2.04852 R47 2.04713 0.00001 0.00005 -0.00002 0.00003 2.04716 A1 1.55419 -0.00000 -0.00009 0.00005 -0.00004 1.55415 A2 1.86594 0.00001 0.00023 -0.00012 0.00010 1.86604 A3 1.79398 0.00009 -0.00022 0.00031 0.00009 1.79407 A4 1.79363 0.00003 -0.00016 0.00022 0.00006 1.79369 A5 1.91048 -0.00005 0.00008 -0.00015 -0.00007 1.91041 A6 2.09543 0.00004 -0.00003 0.00006 0.00003 2.09546 A7 2.27703 0.00001 -0.00007 0.00009 0.00002 2.27706 A8 1.94931 0.00002 -0.00001 0.00003 0.00002 1.94933 A9 2.00044 -0.00005 0.00022 -0.00029 -0.00007 2.00037 A10 2.15892 0.00002 -0.00020 0.00019 -0.00001 2.15891 A11 2.12382 0.00003 -0.00002 0.00010 0.00008 2.12391 A12 1.92621 -0.00002 0.00008 -0.00009 -0.00001 1.92620 A13 2.21303 -0.00001 -0.00016 0.00006 -0.00011 2.21292 A14 2.14394 0.00003 0.00008 0.00004 0.00012 2.14406 A15 1.92423 0.00003 0.00007 0.00004 0.00012 1.92435 A16 1.89019 -0.00001 -0.00000 -0.00004 -0.00004 1.89015 A17 1.90553 -0.00001 -0.00019 0.00005 -0.00015 1.90539 A18 1.96257 -0.00001 -0.00001 0.00000 -0.00001 1.96256 A19 1.87528 0.00000 0.00016 -0.00008 0.00007 1.87535 A20 1.90544 0.00001 -0.00003 0.00003 -0.00001 1.90543 A21 1.97538 -0.00000 0.00004 0.00001 0.00004 1.97542 A22 2.00437 -0.00001 0.00007 -0.00010 -0.00002 2.00435 A23 2.00831 0.00000 -0.00012 0.00008 -0.00005 2.00827 A24 2.11416 0.00002 -0.00003 0.00005 0.00001 2.11418 A25 2.11301 -0.00000 0.00018 -0.00007 0.00011 2.11312 A26 2.02414 -0.00003 -0.00022 -0.00005 -0.00027 2.02387 A27 2.16512 0.00003 -0.00001 0.00013 0.00012 2.16523 A28 1.95321 0.00001 0.00002 0.00008 0.00010 1.95330 A29 2.07602 -0.00001 0.00029 -0.00014 0.00015 2.07617 A30 2.09376 0.00000 -0.00003 -0.00007 -0.00010 2.09366 A31 2.09821 -0.00003 -0.00006 -0.00008 -0.00014 2.09806 A32 2.08314 0.00002 0.00009 0.00003 0.00012 2.08326 A33 2.10172 0.00001 -0.00003 0.00005 0.00002 2.10174 A34 2.10735 0.00001 -0.00020 0.00011 -0.00009 2.10727 A35 2.07567 -0.00003 -0.00002 -0.00008 -0.00010 2.07557 A36 2.08393 0.00003 0.00020 -0.00001 0.00019 2.08412 A37 2.04332 0.00002 0.00005 0.00011 0.00015 2.04348 A38 2.06051 -0.00001 0.00009 -0.00011 -0.00002 2.06049 A39 2.16574 -0.00001 -0.00018 0.00006 -0.00012 2.16562 A40 2.11717 -0.00000 -0.00006 -0.00010 -0.00016 2.11700 A41 2.05832 0.00004 0.00006 -0.00000 0.00006 2.05838 A42 2.11109 -0.00004 -0.00009 -0.00003 -0.00012 2.11097 A43 2.10952 -0.00001 0.00005 0.00004 0.00010 2.10962 A44 2.19298 -0.00003 0.00006 -0.00002 0.00004 2.19302 A45 2.02665 0.00003 -0.00008 0.00010 0.00002 2.02667 A46 2.12866 -0.00002 0.00014 -0.00005 0.00009 2.12875 A47 1.92633 0.00002 -0.00019 0.00009 -0.00010 1.92623 A48 1.94722 -0.00001 -0.00008 -0.00006 -0.00014 1.94708 A49 1.99234 0.00000 0.00009 -0.00003 0.00005 1.99239 A50 2.19501 0.00001 0.00005 0.00002 0.00008 2.19508 A51 2.09572 -0.00002 -0.00014 0.00001 -0.00012 2.09560 A52 1.93181 -0.00002 0.00008 -0.00007 0.00002 1.93182 A53 2.10227 0.00001 -0.00018 0.00013 -0.00004 2.10222 A54 2.24905 0.00000 0.00010 -0.00007 0.00003 2.24907 A55 1.99709 -0.00001 -0.00007 0.00003 -0.00004 1.99704 A56 2.07830 -0.00001 -0.00003 -0.00001 -0.00003 2.07827 A57 2.20776 0.00001 0.00009 -0.00002 0.00007 2.20783 A58 2.11812 0.00001 0.00008 -0.00001 0.00006 2.11818 A59 2.08795 -0.00001 -0.00002 -0.00001 -0.00003 2.08793 A60 2.07711 -0.00000 -0.00006 0.00002 -0.00004 2.07708 A61 2.10745 0.00000 0.00003 -0.00000 0.00002 2.10748 A62 2.10265 -0.00001 -0.00003 -0.00003 -0.00006 2.10260 A63 2.07302 0.00001 0.00000 0.00003 0.00003 2.07305 A64 2.08848 0.00002 0.00005 0.00001 0.00005 2.08853 A65 2.09893 0.00001 0.00001 0.00003 0.00004 2.09897 A66 2.09576 -0.00002 -0.00006 -0.00004 -0.00010 2.09566 A67 2.09729 -0.00003 -0.00009 -0.00002 -0.00011 2.09717 A68 2.09234 0.00002 0.00006 0.00000 0.00006 2.09240 A69 2.09356 0.00001 0.00003 0.00002 0.00005 2.09360 A70 2.08822 0.00003 0.00005 0.00004 0.00009 2.08831 A71 2.09559 -0.00002 -0.00004 -0.00005 -0.00009 2.09550 A72 2.09937 -0.00000 -0.00001 0.00001 0.00000 2.09937 A73 2.10778 -0.00001 0.00002 -0.00004 -0.00002 2.10777 A74 2.08006 -0.00001 -0.00002 -0.00003 -0.00005 2.08001 A75 2.09534 0.00002 -0.00000 0.00007 0.00007 2.09541 A76 3.14195 -0.00003 0.00015 -0.00029 -0.00014 3.14181 A77 3.14143 -0.00000 0.00005 -0.00004 0.00001 3.14144 D1 0.00658 -0.00001 -0.00011 0.00001 -0.00011 0.00647 D2 3.13194 -0.00000 0.00008 0.00008 0.00016 3.13210 D3 -0.00758 0.00000 0.00011 0.00001 0.00011 -0.00747 D4 3.12288 0.00000 0.00013 -0.00010 0.00003 3.12291 D5 -0.85136 0.00000 0.00078 -0.00002 0.00076 -0.85060 D6 1.67739 0.00002 0.00087 -0.00007 0.00081 1.67820 D7 2.89957 0.00001 0.00058 -0.00000 0.00058 2.90015 D8 -0.00767 -0.00001 -0.00010 -0.00009 -0.00019 -0.00786 D9 3.13446 0.00000 -0.00001 0.00005 0.00004 3.13449 D10 0.00661 0.00001 0.00016 0.00013 0.00029 0.00690 D11 -3.13268 0.00001 0.00020 -0.00010 0.00010 -3.13258 D12 -0.00096 -0.00000 0.00010 0.00007 0.00017 -0.00079 D13 3.11959 -0.00001 -0.00091 0.00012 -0.00079 3.11881 D14 0.00546 0.00001 0.00001 0.00001 0.00002 0.00548 D15 -3.13666 -0.00000 -0.00008 -0.00012 -0.00021 -3.13686 D16 -0.00378 -0.00000 -0.00017 -0.00013 -0.00030 -0.00409 D17 3.13561 -0.00000 -0.00020 0.00009 -0.00012 3.13550 D18 -3.12145 0.00001 0.00097 -0.00019 0.00078 -3.12066 D19 0.01795 0.00001 0.00094 0.00003 0.00097 0.01892 D20 -0.83910 -0.00001 -0.00068 -0.00024 -0.00091 -0.84002 D21 -2.99307 -0.00000 -0.00071 -0.00025 -0.00096 -2.99402 D22 1.21720 0.00001 -0.00056 -0.00028 -0.00084 1.21635 D23 2.27642 -0.00002 -0.00192 -0.00018 -0.00210 2.27432 D24 0.12245 -0.00001 -0.00195 -0.00019 -0.00214 0.12031 D25 -1.95047 -0.00001 -0.00180 -0.00022 -0.00203 -1.95249 D26 -0.00360 0.00000 0.00008 -0.00002 0.00007 -0.00354 D27 -3.12998 0.00000 -0.00010 -0.00008 -0.00018 -3.13016 D28 -0.00250 0.00000 0.00000 0.00002 0.00003 -0.00247 D29 -3.13468 -0.00000 0.00005 0.00000 0.00005 -3.13463 D30 1.17782 0.00001 -0.00039 0.00011 -0.00029 1.17753 D31 -1.30797 -0.00000 -0.00054 0.00021 -0.00032 -1.30830 D32 -2.61383 0.00001 -0.00030 0.00015 -0.00015 -2.61398 D33 -2.99412 0.00001 -0.00035 0.00009 -0.00026 -2.99437 D34 0.80328 -0.00001 -0.00050 0.00020 -0.00029 0.80299 D35 -0.50258 0.00000 -0.00026 0.00014 -0.00012 -0.50270 D36 -0.89704 0.00001 -0.00029 0.00007 -0.00022 -0.89726 D37 2.90035 -0.00000 -0.00044 0.00018 -0.00026 2.90010 D38 1.59450 0.00001 -0.00020 0.00012 -0.00008 1.59442 D39 -0.03251 -0.00000 -0.00073 0.00030 -0.00043 -0.03293 D40 -2.58285 -0.00002 -0.00032 -0.00002 -0.00034 -2.58319 D41 2.44325 0.00001 -0.00059 0.00022 -0.00037 2.44288 D42 -0.10710 -0.00000 -0.00018 -0.00009 -0.00028 -0.10738 D43 0.08052 0.00001 0.00027 0.00005 0.00032 0.08084 D44 2.67775 -0.00000 0.00002 0.00007 0.00009 2.67784 D45 -2.39967 0.00002 0.00012 0.00003 0.00015 -2.39952 D46 0.19756 0.00001 -0.00013 0.00005 -0.00008 0.19748 D47 -2.87561 -0.00002 0.00060 -0.00022 0.00038 -2.87523 D48 0.28242 -0.00002 0.00033 -0.00006 0.00027 0.28269 D49 -0.25505 0.00001 0.00024 0.00008 0.00032 -0.25473 D50 2.90298 0.00001 -0.00003 0.00025 0.00021 2.90320 D51 2.30873 0.00001 0.00066 -0.00013 0.00053 2.30926 D52 -0.81643 0.00001 0.00039 0.00003 0.00042 -0.81601 D53 0.02181 0.00000 -0.00079 0.00016 -0.00064 0.02117 D54 3.06533 0.00000 -0.00054 0.00026 -0.00028 3.06505 D55 -2.54922 0.00000 -0.00033 -0.00011 -0.00044 -2.54966 D56 0.49430 0.00000 -0.00008 -0.00001 -0.00009 0.49421 D57 1.17677 0.00000 -0.00088 0.00013 -0.00074 1.17603 D58 -2.06289 0.00000 -0.00062 0.00023 -0.00039 -2.06328 D59 -0.23524 -0.00002 -0.00063 0.00003 -0.00060 -0.23584 D60 -2.57290 -0.00001 -0.00042 0.00007 -0.00035 -2.57325 D61 2.28156 -0.00002 -0.00015 -0.00015 -0.00030 2.28126 D62 -0.05609 -0.00000 0.00006 -0.00012 -0.00005 -0.05614 D63 3.12913 -0.00000 0.00009 -0.00014 -0.00005 3.12907 D64 -0.20716 -0.00000 -0.00000 -0.00002 -0.00002 -0.20718 D65 -0.02908 -0.00000 0.00036 -0.00030 0.00006 -0.02902 D66 2.91782 -0.00000 0.00028 -0.00019 0.00009 2.91791 D67 -2.84831 -0.00000 -0.00054 0.00007 -0.00047 -2.84879 D68 0.46249 -0.00000 -0.00028 -0.00028 -0.00056 0.46194 D69 0.48442 -0.00001 -0.00043 -0.00007 -0.00050 0.48392 D70 -2.48796 -0.00001 -0.00017 -0.00042 -0.00059 -2.48854 D71 -0.25175 0.00002 0.00065 0.00013 0.00078 -0.25098 D72 2.70942 0.00003 0.00040 0.00048 0.00088 2.71030 D73 2.79381 -0.00001 -0.00010 0.00002 -0.00008 2.79374 D74 -0.24673 -0.00002 -0.00037 -0.00009 -0.00045 -0.24719 D75 -0.04988 -0.00001 -0.00047 -0.00014 -0.00062 -0.05049 D76 3.07460 -0.00000 -0.00027 -0.00007 -0.00034 3.07427 D77 1.28604 -0.00000 0.00002 -0.00023 -0.00020 1.28584 D78 -1.87267 0.00000 0.00023 -0.00015 0.00008 -1.87259 D79 -2.66787 -0.00001 -0.00023 -0.00021 -0.00043 -2.66830 D80 0.45661 -0.00000 -0.00002 -0.00013 -0.00015 0.45645 D81 0.00740 -0.00000 -0.00009 -0.00002 -0.00010 0.00730 D82 3.13877 -0.00000 -0.00013 0.00001 -0.00013 3.13864 D83 -3.12187 -0.00000 -0.00011 0.00010 -0.00001 -3.12188 D84 0.00949 0.00000 -0.00016 0.00013 -0.00004 0.00946 D85 -2.95200 0.00000 0.00013 -0.00009 0.00005 -2.95196 D86 0.19012 0.00000 0.00012 -0.00002 0.00010 0.19022 D87 0.20025 -0.00000 0.00018 -0.00011 0.00007 0.20032 D88 -2.94081 -0.00000 0.00017 -0.00004 0.00013 -2.94069 D89 -3.13206 0.00000 0.00000 0.00006 0.00006 -3.13201 D90 0.02175 0.00000 0.00002 0.00006 0.00008 0.02183 D91 0.00900 0.00000 0.00001 -0.00001 0.00000 0.00900 D92 -3.12037 0.00000 0.00003 -0.00001 0.00002 -3.12035 D93 3.13406 -0.00000 -0.00000 -0.00006 -0.00007 3.13400 D94 -0.00629 -0.00000 -0.00001 -0.00006 -0.00007 -0.00636 D95 -0.00701 -0.00000 -0.00001 0.00000 -0.00001 -0.00702 D96 3.13582 -0.00000 -0.00002 0.00001 -0.00001 3.13581 D97 -0.00485 0.00000 -0.00000 0.00001 0.00001 -0.00484 D98 -3.14020 0.00000 0.00001 -0.00001 0.00000 -3.14020 D99 3.12473 -0.00000 -0.00003 0.00002 -0.00001 3.12472 D100 -0.01062 -0.00000 -0.00001 -0.00000 -0.00002 -0.01064 D101 -0.00140 -0.00000 -0.00000 -0.00001 -0.00001 -0.00141 D102 -3.13978 -0.00000 0.00003 -0.00005 -0.00001 -3.13979 D103 3.13397 -0.00000 -0.00001 0.00001 -0.00001 3.13396 D104 -0.00441 -0.00000 0.00002 -0.00002 -0.00001 -0.00442 D105 0.00336 0.00000 -0.00000 0.00001 0.00001 0.00336 D106 -3.14002 0.00000 0.00001 -0.00002 -0.00000 -3.14002 D107 -3.14145 0.00000 -0.00004 0.00004 0.00001 -3.14145 D108 -0.00164 0.00000 -0.00002 0.00002 -0.00000 -0.00164 D109 0.00091 -0.00000 0.00001 -0.00000 0.00001 0.00091 D110 3.14125 0.00000 0.00002 -0.00001 0.00001 3.14126 D111 -3.13890 0.00000 -0.00001 0.00002 0.00001 -3.13889 D112 0.00144 0.00000 0.00000 0.00001 0.00002 0.00146 Item Value Threshold Converged? Maximum Force 0.000112 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.004793 0.000006 NO RMS Displacement 0.000730 0.000004 NO Predicted change in Energy=-2.405258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728652 5.240486 7.314012 2 9 0 -1.082109 8.018209 3.889450 3 9 0 3.942048 9.707950 4.064167 4 8 0 3.113552 5.632793 4.849195 5 1 0 3.280432 5.419154 3.909567 6 7 0 5.208759 7.485459 0.926634 7 7 0 4.347646 6.050012 2.433267 8 7 0 4.956951 7.084061 3.061209 9 7 0 2.067408 7.504553 8.473869 10 7 0 -0.542317 9.411784 15.372818 11 6 0 4.522854 6.339635 1.156458 12 6 0 5.459310 7.927062 2.148566 13 6 0 4.960510 7.154073 4.512509 14 6 0 3.562409 6.916672 5.053518 15 6 0 2.450367 8.030665 4.956137 16 6 0 1.092087 7.560257 4.618254 17 6 0 0.152624 8.436398 4.213166 18 6 0 0.395575 9.854981 4.356206 19 6 0 1.685395 10.264540 4.334275 20 6 0 2.693648 9.394782 4.472769 21 6 0 3.119847 7.537810 6.307038 22 6 0 2.338867 6.871475 7.369391 23 6 0 1.068225 5.464889 8.879872 24 6 0 1.346577 6.719898 9.346217 25 6 0 0.942513 7.281678 10.649877 26 6 0 0.410292 6.470272 11.659865 27 6 0 0.024624 7.012918 12.874966 28 6 0 0.173574 8.386661 13.098690 29 6 0 0.710796 9.207197 12.100805 30 6 0 1.090861 8.653230 10.888443 31 6 0 -0.222307 8.953451 14.356436 32 1 0 4.142809 5.701125 0.372379 33 1 0 5.986602 8.830932 2.413925 34 1 0 0.855675 6.508690 4.713988 35 1 0 -0.442445 10.492759 4.632534 36 1 0 3.766076 8.309841 6.711838 37 1 0 0.510470 4.672730 9.357351 38 1 0 0.303300 5.402085 11.507775 39 1 0 -0.385137 6.377431 13.651570 40 1 0 0.826810 10.270624 12.276259 41 1 0 1.507257 9.282471 10.111117 42 1 0 5.360340 8.120199 4.806299 43 1 0 5.603575 6.364105 4.908321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229125 0.000000 3 F 5.951373 5.303575 0.000000 4 O 2.854326 4.920863 4.231971 0.000000 5 H 3.745689 5.078115 4.342281 0.977952 0.000000 6 N 7.612467 6.974032 4.048227 4.817546 4.109253 7 N 5.597868 5.956216 4.025526 2.744771 1.927794 8 N 5.648629 6.166755 2.986762 2.949778 2.510447 9 N 2.566324 5.585714 5.273965 4.211432 5.162670 10 N 9.354217 11.580206 12.168928 11.764046 12.726375 11 C 6.850632 6.457745 4.487500 4.015229 3.157612 12 C 6.915008 6.769723 3.023768 4.249665 3.760085 13 C 4.685631 6.135811 2.785779 2.416382 2.489205 14 C 3.358883 4.913247 2.985662 1.375342 1.905438 15 C 3.723646 3.690036 2.415369 2.490189 2.933309 16 C 3.612985 2.338377 3.611353 2.802637 3.142517 17 C 4.723660 1.343220 3.999847 4.126964 4.356503 18 C 5.640857 2.403153 3.561513 5.045524 5.310221 19 C 5.841389 3.592068 2.339921 4.874203 5.118817 20 C 5.124651 4.060980 1.350382 3.804021 4.057970 21 C 2.868295 4.871546 3.227382 2.398841 3.203491 22 C 1.742284 5.012791 4.641152 2.913050 3.868612 23 C 1.714187 6.003973 7.032314 4.523042 5.440577 24 C 2.542537 6.112318 6.600377 4.952495 5.915140 25 C 3.989044 7.095417 7.632534 6.409379 7.373373 26 C 4.704985 8.062426 8.980561 7.375243 8.331246 27 C 6.080250 9.109060 10.011972 8.709720 9.670509 28 C 6.766032 9.301753 9.877743 9.180492 10.143896 29 C 6.299541 8.488496 8.676364 8.434183 9.383425 30 C 4.982986 7.356015 7.470772 7.048888 7.997385 31 C 8.196834 10.543801 11.128429 10.608598 11.571409 32 H 7.363872 6.711068 5.451995 4.594118 3.651699 33 H 7.418375 7.266662 2.769957 4.940956 4.604403 34 H 3.021680 2.591046 4.492575 2.425590 2.777341 35 H 6.284135 2.661717 4.490295 6.025888 6.334347 36 H 3.732914 5.617457 2.999306 3.325930 4.055199 37 H 2.445720 6.605034 8.071367 5.293508 6.156962 38 H 4.432312 8.173270 9.337465 7.231004 8.160659 39 H 6.776827 9.923553 11.033366 9.501427 10.452813 40 H 7.123166 8.891339 8.801123 9.049859 9.977903 41 H 4.920412 6.856553 6.532598 6.602133 7.518549 42 H 5.269775 6.508161 2.254610 3.352176 3.525023 43 H 4.697329 6.962222 3.828129 2.595867 2.699525 6 7 8 9 10 6 N 0.000000 7 N 2.252104 0.000000 8 N 2.186536 1.354556 0.000000 9 N 8.174914 6.618462 6.150054 0.000000 10 N 15.667733 14.235351 13.683419 7.618641 0.000000 11 C 1.355064 1.320917 2.090619 7.805815 15.401264 12 C 1.323218 2.200039 1.340124 7.189782 14.598108 13 C 3.609702 2.432653 1.452993 4.917850 12.382434 14 C 4.479416 2.869393 2.437634 3.778813 11.382544 15 C 4.913540 3.726597 3.281733 3.577414 10.925699 16 C 5.529977 4.201628 4.193844 3.977451 11.034494 17 C 6.104923 5.144034 5.122243 4.763226 11.223732 18 C 6.367365 5.813291 5.491918 5.027393 11.065342 19 C 5.634661 5.335135 4.737005 4.989960 11.293331 20 C 4.748302 4.252384 3.529089 4.469221 11.370260 21 C 5.771919 4.327486 3.757159 2.409126 9.955480 22 C 7.079716 5.392153 5.045789 1.301672 8.877456 23 C 9.191340 7.256423 7.183366 2.307257 7.767250 24 C 9.294725 7.565979 7.257323 1.377052 6.865427 25 C 10.619974 8.979121 8.587354 2.459689 5.389642 26 C 11.800769 10.040392 9.746062 3.737157 4.831768 27 C 13.033081 11.342169 10.983749 4.876918 3.509308 28 C 13.203190 11.689057 11.195021 5.074810 2.595195 29 C 12.167915 10.800731 10.210379 4.230137 3.509731 30 C 10.842436 9.427268 8.869866 2.846624 4.832421 31 C 14.560600 13.094900 12.565886 6.476627 1.159960 32 H 2.151116 2.100224 3.131317 8.555336 16.147215 33 H 2.151132 3.228013 2.128548 7.337730 14.522296 34 H 5.852134 4.195942 4.459057 4.073910 11.135214 35 H 7.396868 6.893457 6.575847 5.475819 10.795007 36 H 6.019097 4.873523 4.030858 2.576570 9.735969 37 H 10.052978 8.035158 8.076330 3.350196 7.729996 38 H 11.847554 9.956065 9.789279 4.091092 5.633056 39 H 13.944296 12.180179 11.882465 5.839004 3.492091 40 H 12.480890 11.273613 10.589117 4.862962 3.492963 41 H 10.064050 8.801476 8.150742 2.480997 5.648272 42 H 3.934167 3.307945 2.069213 4.967242 12.172135 43 H 4.155376 2.793189 2.085254 5.149586 12.512635 11 12 13 14 15 11 C 0.000000 12 C 2.093120 0.000000 13 C 3.481082 2.536640 0.000000 14 C 4.054936 3.613567 1.517806 0.000000 15 C 4.646756 4.116665 2.695559 1.577055 0.000000 16 C 5.024352 5.030561 3.891126 2.589624 1.476608 17 C 5.730514 5.716897 4.984950 3.826539 2.448724 18 C 6.295274 5.850808 5.306408 4.375928 2.812511 19 C 5.792631 4.948087 4.520304 3.904961 2.441740 20 C 4.865988 3.899360 3.187635 2.689432 1.467530 21 C 5.471063 4.787222 2.599159 1.467306 1.586205 22 C 6.607056 6.173204 3.887756 2.619612 2.679543 23 C 8.505925 8.405617 6.089095 4.792662 4.887660 24 C 8.792354 8.377231 6.050929 4.834862 4.712670 25 C 10.189764 9.648330 7.336747 6.190017 5.937447 26 C 11.280594 10.866445 8.500397 7.333412 7.178907 27 C 12.570236 12.059318 9.711518 8.584884 8.344333 28 C 12.873363 12.167804 9.907398 8.852675 8.462369 29 C 11.938737 11.101090 8.936309 7.939928 7.446920 30 C 10.575577 9.797760 7.607508 6.570428 6.117850 31 C 14.268427 13.504308 11.269527 10.247772 9.816331 32 H 1.080236 3.137326 4.463225 4.871087 5.413128 33 H 3.151244 1.079552 2.875548 4.063072 4.428118 34 H 5.112025 5.457712 4.160142 2.758286 2.217675 35 H 7.347499 6.898087 6.352413 5.385582 3.812478 36 H 5.942783 4.882317 2.756723 2.175414 2.211677 37 H 9.280757 9.329966 7.030818 5.733462 5.865970 38 H 11.217549 10.979742 8.584451 7.387367 7.378569 39 H 13.424516 12.995307 10.616098 9.476307 9.294289 40 H 12.359749 11.380795 9.331461 8.420242 7.825442 41 H 9.896465 8.992112 6.913714 5.949787 5.387977 42 H 4.146459 2.666578 1.086083 2.177647 2.915203 43 H 3.904489 3.174885 1.092817 2.119615 3.566852 16 17 18 19 20 16 C 0.000000 17 C 1.346964 0.000000 18 C 2.412376 1.446327 0.000000 19 C 2.783129 2.388757 1.353461 0.000000 20 C 2.439599 2.728130 2.346595 1.338744 0.000000 21 C 2.638997 3.741147 4.073903 3.658484 2.644718 22 C 3.098005 4.146131 4.664438 4.599114 3.857897 23 C 4.748950 5.607704 6.339473 6.639277 6.124427 24 C 4.808804 5.542572 5.969368 6.148077 5.720148 25 C 6.039905 6.586999 6.821387 7.023971 6.759315 26 C 7.158016 7.706190 8.049839 8.347852 8.088313 27 C 8.343402 8.778922 8.988003 9.288413 9.132025 28 C 8.569971 8.885688 8.867710 9.089940 9.042875 29 C 7.671138 7.944844 7.778034 7.898532 7.883769 30 C 6.364735 6.744377 6.678154 6.775463 6.654298 31 C 9.924757 10.163358 10.059779 10.286010 10.314283 32 H 5.548940 6.176969 6.867835 6.523823 5.705819 33 H 5.516336 6.117861 6.006723 4.923755 3.924324 34 H 1.082058 2.112146 3.396669 3.865104 3.430139 35 H 3.309767 2.181420 1.088759 2.160728 3.326584 36 H 3.477813 4.395044 4.392805 3.715224 2.709359 37 H 5.579886 6.384034 7.202803 7.607896 7.136047 38 H 7.262602 7.901967 8.425066 8.775691 8.434850 39 H 9.229413 9.675330 9.955233 10.305761 10.140695 40 H 8.127822 8.296528 7.942667 7.988261 8.071346 41 H 5.771475 6.110376 5.889194 5.862431 5.762907 42 H 4.308930 5.250913 5.278346 4.280914 2.974399 43 H 4.676371 5.872862 6.293990 5.558332 4.224024 21 22 23 24 25 21 C 0.000000 22 C 1.477338 0.000000 23 C 3.889168 2.423750 0.000000 24 C 3.612489 2.217082 1.367481 0.000000 25 C 4.864836 3.588824 2.539575 1.475938 0.000000 26 C 6.093774 4.721073 3.028536 2.508368 1.400612 27 C 7.279670 5.973867 4.409793 3.779616 2.421936 28 C 7.451685 6.309449 5.209182 4.270257 2.794448 29 C 6.492928 5.522001 4.950458 3.765452 2.422088 30 C 5.133246 4.137136 3.768340 2.486287 1.400027 31 C 8.829883 7.727421 6.620294 5.705476 4.229683 32 H 6.296034 7.319980 9.049105 9.454448 10.879660 33 H 5.004676 6.457716 8.793699 8.604822 9.781305 34 H 2.953536 3.063109 4.299917 4.662954 5.986637 35 H 4.921953 5.323513 6.752887 6.297133 6.959710 36 H 1.085129 2.130305 4.480237 3.914313 4.953562 37 H 4.931728 3.482743 1.080089 2.211356 2.943449 38 H 6.288237 4.840336 2.737687 2.738136 2.162742 39 H 8.220312 6.865132 5.070907 4.653190 3.404479 40 H 6.953983 6.157750 5.889721 4.632813 3.404747 41 H 4.485009 3.744535 4.035176 2.679118 2.147644 42 H 2.758841 4.154281 6.485901 6.219485 7.373447 43 H 3.082677 4.119783 6.095179 6.159833 7.452040 26 27 28 29 30 26 C 0.000000 27 C 1.385524 0.000000 28 C 2.408070 1.399789 0.000000 29 C 2.788457 2.425906 1.399164 0.000000 30 C 2.413208 2.788147 2.407835 1.386056 0.000000 31 C 3.719928 2.453854 1.435235 2.454168 3.720420 32 H 11.913463 13.228565 13.598747 12.713270 11.340939 33 H 11.052391 12.177182 12.171807 11.036818 9.788632 34 H 6.960248 8.218665 8.619470 7.865621 6.540509 35 H 8.141925 8.959082 8.745910 7.665359 6.698604 36 H 6.255259 7.325614 7.328291 6.259468 4.971792 37 H 2.922800 4.252781 5.282461 5.303589 4.304123 38 H 1.084252 2.131116 3.384603 3.872546 3.402024 39 H 2.146676 1.083909 2.157507 3.407860 3.872041 40 H 3.872481 3.408020 2.156948 1.084030 2.147492 41 H 3.392701 3.871426 3.392165 2.144499 1.083312 42 H 8.613745 9.736495 9.784544 8.718351 7.450171 43 H 8.518498 9.747466 10.032836 9.151737 7.833680 31 32 33 34 35 31 C 0.000000 32 H 15.006190 0.000000 33 H 13.460652 4.166914 0.000000 34 H 10.005784 5.505177 6.083544 0.000000 35 H 9.847447 7.882464 7.001182 4.191009 0.000000 36 H 8.646462 6.865572 4.865628 3.963077 5.176899 37 H 6.622114 9.745830 9.771890 5.005071 7.556764 38 H 4.582940 11.782542 11.258553 6.905450 8.587202 39 H 2.675673 14.046231 13.149273 9.024257 9.913739 40 H 2.676327 13.174921 11.223271 8.446356 7.751574 41 H 4.595909 10.705849 8.917129 6.103066 5.939782 42 H 11.093484 5.195570 2.573091 4.785131 6.271487 43 H 11.397916 4.811253 3.529016 4.754074 7.326405 36 37 38 39 40 36 H 0.000000 37 H 5.552142 0.000000 38 H 6.591424 2.280176 0.000000 39 H 8.314244 4.706212 2.453794 0.000000 40 H 6.591413 6.321116 4.956541 4.303166 0.000000 41 H 4.195637 4.776135 4.296227 4.955322 2.475337 42 H 2.491731 7.491218 8.824487 10.690489 8.998751 43 H 3.227223 6.970964 8.518872 10.597606 9.610665 41 42 43 41 H 0.000000 42 H 6.658695 0.000000 43 H 7.236420 1.775792 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258764 0.0643713 0.0619567 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8331466478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.7990001062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000643 0.000574 -0.000349 Rot= 1.000000 -0.000013 0.000004 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2419 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3239 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31451988 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013799 0.000036957 -0.000001449 2 9 0.000018354 0.000019006 0.000001226 3 9 0.000030536 0.000010320 -0.000024054 4 8 -0.000009057 0.000066184 0.000038312 5 1 0.000020319 -0.000024603 -0.000040261 6 7 -0.000018827 -0.000022403 0.000095833 7 7 -0.000005163 -0.000033012 -0.000011604 8 7 0.000004265 0.000008998 0.000067626 9 7 0.000007781 -0.000013281 -0.000022277 10 7 0.000001739 -0.000018365 -0.000016929 11 6 0.000000652 0.000021546 -0.000047283 12 6 0.000014771 0.000044413 -0.000074929 13 6 0.000009696 0.000006862 -0.000001617 14 6 -0.000019856 -0.000058729 0.000011837 15 6 -0.000014734 0.000041760 -0.000048299 16 6 0.000009251 -0.000042128 0.000002156 17 6 -0.000031023 0.000008802 0.000011026 18 6 0.000017007 -0.000026836 -0.000006269 19 6 -0.000012184 0.000028775 0.000020908 20 6 -0.000028568 -0.000041562 0.000018823 21 6 0.000024841 0.000015748 -0.000007688 22 6 0.000001365 -0.000001849 -0.000001134 23 6 -0.000013871 -0.000015533 0.000017191 24 6 -0.000005713 -0.000003877 -0.000002454 25 6 -0.000000336 -0.000027499 0.000004696 26 6 -0.000008260 0.000011808 0.000023250 27 6 0.000012862 -0.000024583 -0.000041738 28 6 -0.000007171 0.000014194 0.000022798 29 6 0.000005605 -0.000032728 -0.000028635 30 6 -0.000002284 0.000043646 0.000017079 31 6 0.000001129 0.000020434 0.000008587 32 1 -0.000001602 -0.000003033 -0.000000391 33 1 0.000004137 0.000005638 -0.000003712 34 1 0.000000871 0.000000572 0.000001967 35 1 -0.000014203 0.000001030 -0.000010516 36 1 -0.000001419 -0.000000819 0.000012525 37 1 -0.000003328 -0.000001599 0.000011670 38 1 0.000002579 -0.000009479 -0.000004888 39 1 -0.000002319 -0.000003913 0.000007025 40 1 -0.000001382 0.000008674 0.000004153 41 1 0.000000626 -0.000003641 0.000000245 42 1 0.000003155 0.000000473 -0.000002695 43 1 -0.000004040 -0.000006369 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095833 RMS 0.000023178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054921 RMS 0.000012035 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= -2.75D-07 DEPred=-2.41D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.32D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00394 0.01060 0.01091 0.01134 Eigenvalues --- 0.01219 0.01459 0.01528 0.01643 0.01786 Eigenvalues --- 0.01809 0.01821 0.01850 0.01903 0.02055 Eigenvalues --- 0.02097 0.02107 0.02153 0.02157 0.02161 Eigenvalues --- 0.02187 0.02188 0.02212 0.02216 0.02217 Eigenvalues --- 0.02312 0.02360 0.02390 0.02431 0.02473 Eigenvalues --- 0.02520 0.02597 0.02783 0.02950 0.03293 Eigenvalues --- 0.03760 0.04666 0.05241 0.05750 0.06700 Eigenvalues --- 0.07365 0.08698 0.09201 0.10766 0.12102 Eigenvalues --- 0.12970 0.15663 0.15869 0.15937 0.15992 Eigenvalues --- 0.16000 0.16000 0.16007 0.16013 0.16179 Eigenvalues --- 0.16590 0.17703 0.17909 0.20345 0.20933 Eigenvalues --- 0.21992 0.22728 0.22888 0.23209 0.23391 Eigenvalues --- 0.23829 0.24067 0.24248 0.24553 0.24605 Eigenvalues --- 0.24879 0.24996 0.25001 0.25786 0.26380 Eigenvalues --- 0.29309 0.30229 0.30399 0.31152 0.32667 Eigenvalues --- 0.32896 0.33277 0.34195 0.34684 0.34996 Eigenvalues --- 0.35069 0.35172 0.35180 0.35333 0.35377 Eigenvalues --- 0.35410 0.35433 0.35595 0.35668 0.35730 Eigenvalues --- 0.35920 0.35976 0.36394 0.39410 0.40653 Eigenvalues --- 0.41942 0.42298 0.42554 0.45801 0.46525 Eigenvalues --- 0.46824 0.47459 0.47887 0.48764 0.49386 Eigenvalues --- 0.50089 0.51113 0.51997 0.53020 0.54009 Eigenvalues --- 0.54928 0.56440 0.57186 0.59586 0.61345 Eigenvalues --- 0.62797 0.64713 1.28386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.10835591D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40328 -0.28331 -0.04978 -0.13273 0.02960 RFO-DIIS coefs: 0.03294 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056351 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29244 -0.00002 -0.00009 -0.00001 -0.00010 3.29234 R2 3.23934 0.00001 0.00004 0.00002 0.00005 3.23940 R3 2.53832 -0.00002 0.00009 -0.00008 0.00002 2.53834 R4 2.55185 0.00004 -0.00008 0.00010 0.00002 2.55187 R5 1.84806 0.00005 0.00009 0.00003 0.00012 1.84818 R6 2.59902 -0.00004 -0.00012 -0.00002 -0.00014 2.59888 R7 2.56070 -0.00002 -0.00007 -0.00001 -0.00008 2.56062 R8 2.50052 -0.00005 0.00001 -0.00009 -0.00008 2.50044 R9 2.55974 0.00004 -0.00000 0.00005 0.00005 2.55979 R10 2.49617 0.00001 0.00004 -0.00001 0.00003 2.49621 R11 2.53247 0.00004 -0.00001 0.00008 0.00007 2.53254 R12 2.74576 -0.00003 -0.00001 -0.00007 -0.00008 2.74568 R13 2.45980 -0.00002 -0.00000 -0.00002 -0.00002 2.45978 R14 2.60225 0.00001 -0.00007 0.00005 -0.00003 2.60222 R15 2.19201 -0.00002 -0.00002 -0.00000 -0.00002 2.19198 R16 2.04135 0.00000 0.00002 -0.00001 0.00001 2.04137 R17 2.04006 0.00000 0.00002 -0.00000 0.00001 2.04007 R18 2.86824 -0.00000 -0.00007 0.00002 -0.00004 2.86819 R19 2.05240 -0.00000 0.00002 -0.00001 0.00001 2.05241 R20 2.06513 0.00000 0.00007 -0.00002 0.00004 2.06517 R21 2.98020 0.00001 0.00034 -0.00003 0.00031 2.98051 R22 2.77281 -0.00001 0.00001 -0.00006 -0.00006 2.77275 R23 2.79038 0.00001 0.00002 -0.00002 0.00000 2.79039 R24 2.77323 -0.00001 -0.00001 -0.00007 -0.00007 2.77316 R25 2.99749 0.00002 -0.00012 0.00013 0.00001 2.99750 R26 2.54539 0.00002 -0.00002 0.00004 0.00002 2.54541 R27 2.04479 -0.00000 0.00001 -0.00001 -0.00000 2.04479 R28 2.73316 -0.00001 -0.00007 -0.00001 -0.00008 2.73308 R29 2.55767 -0.00000 0.00000 0.00002 0.00003 2.55770 R30 2.05746 0.00001 0.00001 0.00002 0.00002 2.05748 R31 2.52986 0.00001 0.00006 0.00001 0.00007 2.52993 R32 2.79176 -0.00000 -0.00000 0.00000 0.00000 2.79176 R33 2.05060 0.00000 0.00004 -0.00001 0.00003 2.05063 R34 2.58416 -0.00001 0.00001 -0.00001 -0.00000 2.58416 R35 2.04107 0.00001 0.00002 0.00000 0.00003 2.04110 R36 2.78912 -0.00001 0.00000 -0.00001 -0.00001 2.78910 R37 2.64677 -0.00000 -0.00003 0.00001 -0.00002 2.64675 R38 2.64567 0.00002 -0.00007 0.00007 -0.00001 2.64566 R39 2.61826 -0.00003 0.00002 -0.00005 -0.00003 2.61823 R40 2.04894 0.00001 0.00004 -0.00000 0.00004 2.04898 R41 2.64522 0.00002 -0.00004 0.00005 0.00000 2.64522 R42 2.04829 0.00001 0.00002 0.00000 0.00003 2.04832 R43 2.64404 0.00000 -0.00004 0.00002 -0.00002 2.64402 R44 2.71220 -0.00001 0.00007 -0.00004 0.00002 2.71222 R45 2.61927 -0.00003 0.00005 -0.00006 -0.00001 2.61926 R46 2.04852 0.00001 0.00002 0.00001 0.00003 2.04855 R47 2.04716 -0.00000 0.00003 -0.00001 0.00001 2.04718 A1 1.55415 0.00002 -0.00004 0.00007 0.00002 1.55417 A2 1.86604 0.00002 0.00010 0.00004 0.00014 1.86618 A3 1.79407 0.00005 -0.00000 0.00008 0.00008 1.79415 A4 1.79369 -0.00000 -0.00000 -0.00005 -0.00005 1.79364 A5 1.91041 -0.00001 -0.00002 0.00004 0.00002 1.91043 A6 2.09546 0.00000 0.00002 -0.00010 -0.00008 2.09538 A7 2.27706 0.00001 -0.00001 0.00006 0.00005 2.27710 A8 1.94933 0.00001 0.00001 0.00001 0.00002 1.94935 A9 2.00037 -0.00002 0.00001 0.00000 0.00001 2.00038 A10 2.15891 0.00001 -0.00005 0.00004 -0.00001 2.15890 A11 2.12391 0.00001 0.00004 -0.00004 -0.00000 2.12391 A12 1.92620 -0.00002 0.00002 -0.00007 -0.00006 1.92615 A13 2.21292 0.00001 -0.00009 0.00004 -0.00005 2.21287 A14 2.14406 0.00002 0.00008 0.00003 0.00011 2.14417 A15 1.92435 -0.00003 0.00008 -0.00020 -0.00012 1.92423 A16 1.89015 0.00000 -0.00003 0.00003 0.00000 1.89015 A17 1.90539 0.00002 -0.00011 0.00008 -0.00003 1.90535 A18 1.96256 0.00001 -0.00002 0.00008 0.00006 1.96262 A19 1.87535 0.00001 0.00009 -0.00004 0.00004 1.87540 A20 1.90543 -0.00000 -0.00001 0.00006 0.00005 1.90548 A21 1.97542 0.00001 0.00004 -0.00002 0.00001 1.97544 A22 2.00435 -0.00001 0.00001 -0.00004 -0.00003 2.00432 A23 2.00827 0.00000 -0.00004 0.00007 0.00004 2.00830 A24 2.11418 0.00000 -0.00002 -0.00000 -0.00002 2.11415 A25 2.11312 -0.00001 0.00007 -0.00004 0.00003 2.11314 A26 2.02387 -0.00001 -0.00015 0.00002 -0.00013 2.02374 A27 2.16523 0.00001 0.00006 0.00001 0.00007 2.16530 A28 1.95330 0.00001 0.00003 0.00005 0.00009 1.95339 A29 2.07617 -0.00000 0.00012 -0.00009 0.00003 2.07620 A30 2.09366 -0.00000 -0.00006 -0.00000 -0.00006 2.09360 A31 2.09806 -0.00002 -0.00009 -0.00003 -0.00012 2.09794 A32 2.08326 0.00001 0.00008 0.00000 0.00008 2.08334 A33 2.10174 0.00001 0.00001 0.00002 0.00004 2.10178 A34 2.10727 0.00002 -0.00008 0.00008 -0.00001 2.10726 A35 2.07557 -0.00002 -0.00006 -0.00004 -0.00009 2.07547 A36 2.08412 0.00001 0.00014 -0.00002 0.00012 2.08424 A37 2.04348 0.00001 0.00006 0.00008 0.00014 2.04361 A38 2.06049 -0.00001 0.00002 -0.00008 -0.00006 2.06043 A39 2.16562 0.00000 -0.00009 0.00004 -0.00005 2.16558 A40 2.11700 -0.00001 -0.00007 -0.00008 -0.00015 2.11685 A41 2.05838 0.00000 0.00006 -0.00005 0.00001 2.05839 A42 2.11097 -0.00001 -0.00006 -0.00002 -0.00008 2.11089 A43 2.10962 0.00001 0.00002 0.00005 0.00007 2.10969 A44 2.19302 -0.00001 0.00004 -0.00006 -0.00002 2.19300 A45 2.02667 0.00001 0.00000 0.00003 0.00003 2.02670 A46 2.12875 -0.00001 0.00008 -0.00005 0.00003 2.12878 A47 1.92623 0.00001 -0.00008 0.00010 0.00002 1.92625 A48 1.94708 -0.00000 -0.00009 0.00001 -0.00009 1.94699 A49 1.99239 -0.00001 0.00005 -0.00005 -0.00000 1.99239 A50 2.19508 0.00000 0.00006 -0.00002 0.00004 2.19512 A51 2.09560 0.00001 -0.00010 0.00006 -0.00004 2.09556 A52 1.93182 -0.00003 0.00003 -0.00008 -0.00005 1.93178 A53 2.10222 0.00002 -0.00007 0.00011 0.00004 2.10226 A54 2.24907 0.00000 0.00004 -0.00003 0.00000 2.24908 A55 1.99704 0.00001 -0.00004 0.00004 0.00000 1.99705 A56 2.07827 0.00000 -0.00002 0.00002 -0.00001 2.07826 A57 2.20783 -0.00001 0.00006 -0.00006 0.00000 2.20783 A58 2.11818 -0.00001 0.00005 -0.00004 0.00001 2.11819 A59 2.08793 0.00000 -0.00002 0.00001 -0.00001 2.08792 A60 2.07708 0.00001 -0.00003 0.00003 0.00000 2.07708 A61 2.10748 -0.00000 0.00002 -0.00002 0.00000 2.10748 A62 2.10260 -0.00000 -0.00003 -0.00000 -0.00004 2.10256 A63 2.07305 0.00001 0.00002 0.00002 0.00003 2.07308 A64 2.08853 0.00000 0.00004 -0.00001 0.00003 2.08856 A65 2.09897 0.00000 0.00002 0.00000 0.00003 2.09900 A66 2.09566 -0.00000 -0.00006 0.00000 -0.00006 2.09560 A67 2.09717 -0.00000 -0.00008 0.00002 -0.00006 2.09711 A68 2.09240 0.00001 0.00005 -0.00001 0.00003 2.09244 A69 2.09360 -0.00000 0.00003 -0.00000 0.00003 2.09363 A70 2.08831 0.00001 0.00006 0.00000 0.00006 2.08837 A71 2.09550 -0.00001 -0.00005 -0.00001 -0.00006 2.09544 A72 2.09937 -0.00000 -0.00000 0.00000 0.00000 2.09937 A73 2.10777 -0.00001 -0.00000 -0.00003 -0.00003 2.10773 A74 2.08001 0.00000 -0.00003 0.00001 -0.00002 2.07999 A75 2.09541 0.00001 0.00003 0.00002 0.00005 2.09546 A76 3.14181 -0.00002 -0.00006 -0.00016 -0.00022 3.14159 A77 3.14144 -0.00000 0.00010 -0.00038 -0.00028 3.14116 D1 0.00647 -0.00000 -0.00012 -0.00003 -0.00015 0.00632 D2 3.13210 -0.00000 0.00008 -0.00014 -0.00006 3.13203 D3 -0.00747 -0.00000 0.00012 0.00001 0.00013 -0.00733 D4 3.12291 0.00000 0.00006 0.00005 0.00011 3.12302 D5 -0.85060 0.00001 0.00047 0.00024 0.00072 -0.84989 D6 1.67820 0.00001 0.00050 0.00016 0.00066 1.67886 D7 2.90015 0.00001 0.00034 0.00025 0.00060 2.90075 D8 -0.00786 -0.00000 -0.00011 0.00007 -0.00004 -0.00790 D9 3.13449 0.00000 0.00003 0.00001 0.00005 3.13454 D10 0.00690 -0.00000 0.00013 -0.00015 -0.00002 0.00689 D11 -3.13258 0.00000 0.00010 0.00001 0.00011 -3.13247 D12 -0.00079 -0.00000 0.00005 -0.00013 -0.00009 -0.00088 D13 3.11881 -0.00001 -0.00060 -0.00014 -0.00074 3.11807 D14 0.00548 0.00000 0.00004 0.00004 0.00008 0.00556 D15 -3.13686 0.00000 -0.00010 0.00009 -0.00000 -3.13687 D16 -0.00409 0.00000 -0.00012 0.00019 0.00007 -0.00402 D17 3.13550 0.00000 -0.00009 0.00004 -0.00005 3.13544 D18 -3.12066 0.00001 0.00061 0.00020 0.00081 -3.11985 D19 0.01892 0.00001 0.00064 0.00005 0.00069 0.01961 D20 -0.84002 -0.00000 -0.00048 -0.00002 -0.00050 -0.84052 D21 -2.99402 0.00000 -0.00049 -0.00001 -0.00050 -2.99452 D22 1.21635 -0.00000 -0.00040 -0.00014 -0.00054 1.21582 D23 2.27432 -0.00001 -0.00128 -0.00003 -0.00131 2.27302 D24 0.12031 -0.00000 -0.00128 -0.00002 -0.00130 0.11901 D25 -1.95249 -0.00001 -0.00119 -0.00015 -0.00134 -1.95384 D26 -0.00354 0.00000 0.00008 0.00003 0.00011 -0.00342 D27 -3.13016 0.00000 -0.00011 0.00014 0.00004 -3.13012 D28 -0.00247 -0.00000 0.00001 -0.00002 -0.00001 -0.00248 D29 -3.13463 -0.00000 0.00002 -0.00012 -0.00009 -3.13473 D30 1.17753 0.00001 -0.00028 0.00033 0.00005 1.17758 D31 -1.30830 0.00001 -0.00032 0.00043 0.00011 -1.30818 D32 -2.61398 0.00001 -0.00018 0.00036 0.00018 -2.61380 D33 -2.99437 -0.00000 -0.00027 0.00028 0.00000 -2.99437 D34 0.80299 0.00000 -0.00031 0.00038 0.00007 0.80305 D35 -0.50270 -0.00000 -0.00018 0.00031 0.00014 -0.50256 D36 -0.89726 0.00001 -0.00024 0.00037 0.00013 -0.89713 D37 2.90010 0.00001 -0.00028 0.00048 0.00019 2.90029 D38 1.59442 0.00001 -0.00014 0.00041 0.00026 1.59468 D39 -0.03293 0.00001 -0.00030 0.00026 -0.00005 -0.03298 D40 -2.58319 0.00000 -0.00022 0.00009 -0.00012 -2.58331 D41 2.44288 0.00001 -0.00025 0.00015 -0.00010 2.44278 D42 -0.10738 0.00000 -0.00017 -0.00001 -0.00018 -0.10755 D43 0.08084 0.00000 0.00020 -0.00001 0.00019 0.08103 D44 2.67784 0.00000 0.00006 -0.00005 0.00001 2.67785 D45 -2.39952 0.00000 0.00007 -0.00002 0.00006 -2.39946 D46 0.19748 -0.00000 -0.00007 -0.00005 -0.00012 0.19736 D47 -2.87523 -0.00001 0.00016 -0.00011 0.00005 -2.87518 D48 0.28269 -0.00001 0.00006 -0.00001 0.00006 0.28275 D49 -0.25473 0.00000 0.00010 0.00002 0.00012 -0.25461 D50 2.90320 0.00000 0.00000 0.00013 0.00013 2.90333 D51 2.30926 0.00000 0.00022 -0.00005 0.00018 2.30943 D52 -0.81601 0.00001 0.00013 0.00006 0.00019 -0.81582 D53 0.02117 0.00001 -0.00025 0.00024 -0.00001 0.02116 D54 3.06505 0.00001 -0.00006 0.00008 0.00002 3.06507 D55 -2.54966 0.00001 -0.00011 0.00009 -0.00003 -2.54969 D56 0.49421 0.00000 0.00008 -0.00007 0.00001 0.49422 D57 1.17603 0.00000 -0.00030 0.00018 -0.00012 1.17591 D58 -2.06328 -0.00000 -0.00011 0.00003 -0.00008 -2.06337 D59 -0.23584 -0.00000 -0.00037 0.00013 -0.00024 -0.23608 D60 -2.57325 -0.00000 -0.00020 0.00005 -0.00015 -2.57340 D61 2.28126 0.00000 -0.00019 0.00007 -0.00012 2.28114 D62 -0.05614 0.00000 -0.00003 -0.00001 -0.00004 -0.05618 D63 3.12907 -0.00000 0.00002 -0.00007 -0.00005 3.12903 D64 -0.20718 0.00000 0.00002 0.00005 0.00007 -0.20711 D65 -0.02902 -0.00000 0.00012 -0.00018 -0.00006 -0.02908 D66 2.91791 -0.00000 0.00012 -0.00006 0.00006 2.91797 D67 -2.84879 0.00000 -0.00033 0.00009 -0.00024 -2.84903 D68 0.46194 -0.00000 -0.00030 -0.00011 -0.00041 0.46153 D69 0.48392 -0.00000 -0.00032 -0.00004 -0.00037 0.48355 D70 -2.48854 -0.00001 -0.00029 -0.00024 -0.00053 -2.48908 D71 -0.25098 0.00001 0.00053 -0.00002 0.00051 -0.25047 D72 2.71030 0.00001 0.00051 0.00017 0.00069 2.71098 D73 2.79374 -0.00001 -0.00019 -0.00008 -0.00027 2.79346 D74 -0.24719 -0.00001 -0.00039 0.00008 -0.00031 -0.24750 D75 -0.05049 -0.00000 -0.00043 -0.00008 -0.00051 -0.05100 D76 3.07427 -0.00000 -0.00022 -0.00020 -0.00042 3.07385 D77 1.28584 -0.00001 -0.00015 -0.00017 -0.00032 1.28551 D78 -1.87259 -0.00001 0.00006 -0.00030 -0.00023 -1.87283 D79 -2.66830 -0.00000 -0.00031 -0.00005 -0.00036 -2.66867 D80 0.45645 -0.00000 -0.00010 -0.00018 -0.00028 0.45617 D81 0.00730 0.00000 -0.00010 0.00000 -0.00010 0.00719 D82 3.13864 0.00000 -0.00012 0.00011 -0.00001 3.13863 D83 -3.12188 -0.00000 -0.00003 -0.00004 -0.00007 -3.12195 D84 0.00946 0.00000 -0.00005 0.00007 0.00002 0.00948 D85 -2.95196 0.00000 0.00004 -0.00001 0.00003 -2.95193 D86 0.19022 0.00000 0.00006 0.00000 0.00006 0.19028 D87 0.20032 -0.00000 0.00005 -0.00012 -0.00007 0.20025 D88 -2.94069 -0.00000 0.00007 -0.00011 -0.00004 -2.94073 D89 -3.13201 0.00000 0.00002 0.00002 0.00004 -3.13196 D90 0.02183 0.00000 0.00004 0.00002 0.00006 0.02188 D91 0.00900 0.00000 0.00000 0.00001 0.00001 0.00901 D92 -3.12035 0.00000 0.00002 0.00001 0.00002 -3.12033 D93 3.13400 -0.00000 -0.00003 -0.00001 -0.00004 3.13396 D94 -0.00636 -0.00000 -0.00003 -0.00003 -0.00007 -0.00643 D95 -0.00702 0.00000 -0.00001 -0.00000 -0.00001 -0.00703 D96 3.13581 -0.00000 -0.00001 -0.00002 -0.00004 3.13577 D97 -0.00484 0.00000 0.00001 -0.00001 -0.00000 -0.00484 D98 -3.14020 -0.00000 0.00000 -0.00000 0.00000 -3.14020 D99 3.12472 -0.00000 -0.00001 -0.00000 -0.00002 3.12470 D100 -0.01064 -0.00000 -0.00001 -0.00000 -0.00001 -0.01066 D101 -0.00141 -0.00000 -0.00001 -0.00000 -0.00001 -0.00142 D102 -3.13979 -0.00000 -0.00000 -0.00000 -0.00000 -3.13979 D103 3.13396 -0.00000 -0.00001 -0.00001 -0.00001 3.13395 D104 -0.00442 -0.00000 0.00000 -0.00001 -0.00000 -0.00442 D105 0.00336 0.00000 0.00000 0.00001 0.00001 0.00337 D106 -3.14002 0.00000 0.00000 0.00001 0.00001 -3.14001 D107 -3.14145 0.00000 -0.00000 0.00001 0.00000 -3.14144 D108 -0.00164 0.00000 -0.00000 0.00001 0.00000 -0.00164 D109 0.00091 -0.00000 0.00000 -0.00001 -0.00000 0.00091 D110 3.14126 0.00000 0.00001 0.00002 0.00002 3.14128 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00146 0.00000 0.00001 0.00002 0.00003 0.00149 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003195 0.000006 NO RMS Displacement 0.000564 0.000004 NO Predicted change in Energy=-1.019114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727925 5.240704 7.313740 2 9 0 -1.081716 8.018008 3.888246 3 9 0 3.942215 9.708099 4.064636 4 8 0 3.113694 5.632745 4.849294 5 1 0 3.281286 5.418728 3.909814 6 7 0 5.207502 7.486147 0.927098 7 7 0 4.348335 6.049587 2.433761 8 7 0 4.957188 7.083964 3.061654 9 7 0 2.067250 7.504510 8.473815 10 7 0 -0.541864 9.411568 15.373093 11 6 0 4.522589 6.339780 1.156931 12 6 0 5.458444 7.927617 2.148951 13 6 0 4.960694 7.153933 4.512915 14 6 0 3.562522 6.916544 5.053682 15 6 0 2.450389 8.030653 4.956018 16 6 0 1.092257 7.560073 4.617775 17 6 0 0.152912 8.436216 4.212379 18 6 0 0.395701 9.854793 4.355302 19 6 0 1.685473 10.264588 4.334113 20 6 0 2.693710 9.394790 4.472843 21 6 0 3.119674 7.537780 6.307017 22 6 0 2.338565 6.871472 7.369293 23 6 0 1.067708 5.465017 8.879731 24 6 0 1.346315 6.719946 9.346135 25 6 0 0.942510 7.281693 10.649881 26 6 0 0.410216 6.470328 11.659846 27 6 0 0.024750 7.012956 12.875004 28 6 0 0.173967 8.386651 13.098855 29 6 0 0.711282 9.207111 12.100971 30 6 0 1.091154 8.653195 10.888531 31 6 0 -0.221713 8.953437 14.356680 32 1 0 4.142616 5.701216 0.372850 33 1 0 5.985156 8.831874 2.414171 34 1 0 0.855849 6.508504 4.713481 35 1 0 -0.442605 10.492557 4.630843 36 1 0 3.765822 8.309822 6.711964 37 1 0 0.509867 4.672902 9.357216 38 1 0 0.303032 5.402155 11.507656 39 1 0 -0.385080 6.377509 13.651624 40 1 0 0.827513 10.270513 12.276527 41 1 0 1.507647 9.282388 10.111208 42 1 0 5.360540 8.120044 4.806750 43 1 0 5.603708 6.363881 4.908705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228910 0.000000 3 F 5.951250 5.303528 0.000000 4 O 2.854391 4.920829 4.232097 0.000000 5 H 3.745843 5.078632 4.342753 0.978015 0.000000 6 N 7.611746 6.971767 4.047489 4.816923 4.108664 7 N 5.597771 5.956145 4.026090 2.744612 1.927514 8 N 5.648539 6.166364 2.987009 2.949604 2.510186 9 N 2.566268 5.586332 5.273723 4.211378 5.162797 10 N 9.354208 11.581673 12.168652 11.764054 12.726587 11 C 6.850140 6.456374 4.487444 4.014776 3.157140 12 C 6.914573 6.768088 3.023064 4.249252 3.759678 13 C 4.685708 6.135760 2.786040 2.416313 2.488991 14 C 3.358877 4.913289 2.985826 1.375268 1.905513 15 C 3.723523 3.689995 2.415353 2.490247 2.933784 16 C 3.612724 2.338392 3.611404 2.802571 3.142995 17 C 4.723389 1.343230 3.999791 4.126905 4.357006 18 C 5.640655 2.403057 3.561428 5.045514 5.310719 19 C 5.841181 3.592110 2.339911 4.874342 5.119474 20 C 5.124438 4.060926 1.350393 3.804088 4.058487 21 C 2.868277 4.871627 3.227248 2.398781 3.203604 22 C 1.742232 5.013038 4.641002 2.913017 3.868744 23 C 1.714214 6.004391 7.032189 4.523121 5.440786 24 C 2.542521 6.113007 6.600150 4.952496 5.915308 25 C 3.989028 7.096432 7.632243 6.409359 7.373535 26 C 4.704994 8.063432 8.980278 7.375226 8.331381 27 C 6.080241 9.110226 10.011639 8.709683 9.670637 28 C 6.766041 9.303115 9.877400 9.180482 10.144085 29 C 6.299486 8.489856 8.675978 8.434128 9.383594 30 C 4.982941 7.357229 7.470403 7.048842 7.997559 31 C 8.196857 10.545271 11.128072 10.608597 11.571611 32 H 7.363339 6.709633 5.452023 4.593682 3.651274 33 H 7.417971 7.264706 2.768648 4.940602 4.604066 34 H 3.021453 2.591095 4.492667 2.425544 2.777812 35 H 6.284195 2.661448 4.490280 6.026008 6.334903 36 H 3.732913 5.617576 2.999106 3.325891 4.055274 37 H 2.445783 6.605490 8.071284 5.293635 6.157208 38 H 4.432304 8.174082 9.337203 7.230960 8.160728 39 H 6.776863 9.924720 11.033070 9.501426 10.452959 40 H 7.123129 8.892817 8.800729 9.049824 9.978112 41 H 4.920321 6.857748 6.532181 6.602047 7.518707 42 H 5.269867 6.508205 2.254839 3.352131 3.524897 43 H 4.697597 6.962210 3.828420 2.595816 2.699027 6 7 8 9 10 6 N 0.000000 7 N 2.252089 0.000000 8 N 2.186489 1.354580 0.000000 9 N 8.174011 6.618338 6.149804 0.000000 10 N 15.666819 14.235283 13.683159 7.618687 0.000000 11 C 1.355022 1.320935 2.090610 7.805259 15.400773 12 C 1.323176 2.200104 1.340162 7.189097 14.597388 13 C 3.609621 2.432580 1.452952 4.917687 12.382185 14 C 4.478738 2.869338 2.437478 3.778737 11.382503 15 C 4.912266 3.726742 3.281596 3.577501 10.925930 16 C 5.528273 4.201610 4.193552 3.977781 11.035182 17 C 6.102834 5.144031 5.121895 4.763676 11.224775 18 C 6.365258 5.813367 5.491647 5.027928 11.066489 19 C 5.633132 5.335580 4.737050 4.990082 11.293704 20 C 4.747039 4.252767 3.529122 4.469159 11.370342 21 C 5.771067 4.327405 3.756965 2.409090 9.955485 22 C 7.078877 5.392045 5.045601 1.301659 8.877487 23 C 9.190606 7.256361 7.183250 2.307247 7.767222 24 C 9.293870 7.565872 7.257108 1.377037 6.865440 25 C 10.619062 8.978995 8.587079 2.459665 5.389663 26 C 11.799904 10.040242 9.745790 3.737124 4.831723 27 C 13.032163 11.342003 10.983434 4.876874 3.509251 28 C 13.202236 11.688945 11.194713 5.074809 2.595193 29 C 12.166888 10.800605 10.210031 4.230102 3.509837 30 C 10.841424 9.427149 8.869538 2.846593 4.832512 31 C 14.559635 13.094796 12.565570 6.476638 1.159947 32 H 2.151081 2.100246 3.131323 8.554802 16.146775 33 H 2.151073 3.228109 2.128648 7.336972 14.521421 34 H 5.850587 4.195854 4.458774 4.074264 11.135919 35 H 7.394589 6.893495 6.575608 5.476882 10.796959 36 H 6.018435 4.873500 4.030737 2.576391 9.735767 37 H 10.052314 8.035131 8.076261 3.350201 7.729933 38 H 11.846732 9.955864 9.789005 4.091034 5.633014 39 H 13.943443 12.180032 11.882187 5.838986 3.491927 40 H 12.479845 11.273529 10.588777 4.862956 3.493093 41 H 10.062967 8.801347 8.150375 2.480940 5.648417 42 H 3.934075 3.307934 2.069182 4.967092 12.171854 43 H 4.155678 2.792865 2.085212 5.149522 12.512388 11 12 13 14 15 11 C 0.000000 12 C 2.093121 0.000000 13 C 3.481007 2.536665 0.000000 14 C 4.054510 3.613066 1.517783 0.000000 15 C 4.646087 4.115657 2.695664 1.577217 0.000000 16 C 5.023319 5.029291 3.891111 2.589662 1.476610 17 C 5.729300 5.715337 4.984911 3.826569 2.448649 18 C 6.294132 5.849219 5.306473 4.376048 2.812489 19 C 5.792049 4.946886 4.520533 3.905188 2.441789 20 C 4.865507 3.898310 3.187830 2.689593 1.467492 21 C 5.470535 4.786578 2.599133 1.467275 1.586210 22 C 6.606519 6.172605 3.887703 2.619572 2.679570 23 C 8.505472 8.405139 6.089077 4.792670 4.887721 24 C 8.791832 8.376606 6.050792 4.834809 4.712755 25 C 10.189223 9.647626 7.336516 6.189931 5.937568 26 C 11.280065 10.865791 8.500164 7.333318 7.179013 27 C 12.569684 12.058600 9.711227 8.584766 8.344445 28 C 12.872829 12.167037 9.907103 8.852589 8.462542 29 C 11.938160 11.100241 8.935974 7.939809 7.447073 30 C 10.575002 9.796935 7.607207 6.570318 6.117989 31 C 14.267900 13.503523 11.269217 10.247690 9.816522 32 H 1.080244 3.137324 4.463158 4.870699 5.412517 33 H 3.151235 1.079559 2.875715 4.062593 4.426908 34 H 5.111017 5.456608 4.160115 2.758317 2.217729 35 H 7.346209 6.896455 6.352634 5.385880 3.812628 36 H 5.942402 4.881817 2.756739 2.175420 2.211706 37 H 9.280360 9.329559 7.030833 5.733502 5.866060 38 H 11.217010 10.979144 8.584226 7.387249 7.378625 39 H 13.424007 12.994656 10.615843 9.476219 9.294424 40 H 12.359193 11.379915 9.331126 8.420147 7.825634 41 H 9.895852 8.991204 6.913374 5.949647 5.388097 42 H 4.146405 2.666553 1.086088 2.177672 2.915347 43 H 3.904511 3.175313 1.092840 2.119645 3.567042 16 17 18 19 20 16 C 0.000000 17 C 1.346975 0.000000 18 C 2.412431 1.446283 0.000000 19 C 2.783302 2.388829 1.353474 0.000000 20 C 2.439639 2.728068 2.346543 1.338782 0.000000 21 C 2.639025 3.741172 4.074036 3.658520 2.644641 22 C 3.098113 4.146276 4.664661 4.599140 3.857808 23 C 4.749120 5.607946 6.339731 6.639290 6.124350 24 C 4.809132 5.543036 5.969870 6.148161 5.720073 25 C 6.040383 6.587703 6.822138 7.024143 6.759266 26 C 7.158456 7.706860 8.050539 8.347997 8.088253 27 C 8.343904 8.779703 8.988824 9.288592 9.131965 28 C 8.570601 8.886639 8.868727 9.090215 9.042872 29 C 7.671773 7.945814 7.779105 7.898823 7.883755 30 C 6.365320 6.745250 6.679115 6.775707 6.654262 31 C 9.925434 10.164384 10.060875 10.286317 10.314297 32 H 5.547921 6.175754 6.866695 6.523306 5.705415 33 H 5.514871 6.115975 6.004695 4.922004 3.922833 34 H 1.082056 2.112178 3.396716 3.865277 3.430202 35 H 3.309900 2.181351 1.088771 2.160726 3.326640 36 H 3.477887 4.395113 4.393007 3.715258 2.709288 37 H 5.580075 6.384301 7.203067 7.607928 7.136000 38 H 7.262917 7.902477 8.425601 8.775770 8.434754 39 H 9.229919 9.676108 9.956039 10.305949 10.140658 40 H 8.128534 8.297603 7.943871 7.988621 8.071373 41 H 5.772064 6.111260 5.890206 5.862693 5.762859 42 H 4.309005 5.250965 5.278522 4.281189 2.974636 43 H 4.676399 5.872872 6.294129 5.558619 4.224272 21 22 23 24 25 21 C 0.000000 22 C 1.477338 0.000000 23 C 3.889187 2.423762 0.000000 24 C 3.612464 2.217076 1.367481 0.000000 25 C 4.864781 3.588803 2.539570 1.475930 0.000000 26 C 6.093718 4.721048 3.028529 2.508356 1.400599 27 C 7.279591 5.973827 4.409771 3.779590 2.421916 28 C 7.451633 6.309448 5.209196 4.270270 2.794470 29 C 6.492837 5.521960 4.950424 3.765419 2.422058 30 C 5.133158 4.137101 3.768329 2.486270 1.400024 31 C 8.829837 7.727430 6.620321 5.705502 4.229716 32 H 6.295531 7.319447 9.048639 9.453938 10.879152 33 H 5.003990 6.457092 8.793207 8.604139 9.780504 34 H 2.953585 3.063254 4.300162 4.663341 5.987167 35 H 4.922408 5.324122 6.753537 6.298159 6.961108 36 H 1.085144 2.130257 4.480173 3.914150 4.953315 37 H 4.931768 3.482770 1.080103 2.211370 2.943459 38 H 6.288165 4.840283 2.737640 2.738100 2.162724 39 H 8.220266 6.865123 5.070916 4.653195 3.404483 40 H 6.953911 6.157735 5.889713 4.632804 3.404739 41 H 4.484882 3.744468 4.035146 2.679080 2.147633 42 H 2.758861 4.154262 6.485889 6.219349 7.373195 43 H 3.082814 4.119867 6.095269 6.159786 7.451862 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.408080 1.399790 0.000000 29 C 2.788407 2.425855 1.399155 0.000000 30 C 2.413195 2.788131 2.407864 1.386051 0.000000 31 C 3.719956 2.453890 1.435247 2.454191 3.720460 32 H 11.912960 13.228051 13.598269 12.712756 11.340421 33 H 11.051668 12.176367 12.170891 11.035789 9.787643 34 H 6.960749 8.219225 8.620144 7.866282 6.541124 35 H 8.143250 8.960594 8.747698 7.667245 6.700324 36 H 6.255027 7.325336 7.328008 6.259133 4.971465 37 H 2.922803 4.252767 5.282482 5.303566 4.304132 38 H 1.084272 2.131141 3.384640 3.872517 3.402016 39 H 2.146692 1.083924 2.157484 3.407812 3.872040 40 H 3.872446 3.407974 2.156915 1.084045 2.147501 41 H 3.392685 3.871417 3.392208 2.144533 1.083319 42 H 8.613490 9.736171 9.784203 8.717969 7.449830 43 H 8.518310 9.747204 10.032559 9.151420 7.833416 31 32 33 34 35 31 C 0.000000 32 H 15.005725 0.000000 33 H 13.459699 4.166889 0.000000 34 H 10.006504 5.504146 6.082324 0.000000 35 H 9.849345 7.881098 6.999115 4.191121 0.000000 36 H 8.646176 6.865214 4.865080 3.963158 5.177476 37 H 6.622147 9.745415 9.771474 5.005338 7.557393 38 H 4.583001 11.782010 11.257930 6.905826 8.588291 39 H 2.675668 14.045755 13.148542 9.024824 9.915212 40 H 2.676304 13.174441 11.222166 8.447081 7.753644 41 H 4.595968 10.705301 8.916021 6.103665 5.941582 42 H 11.093118 5.195530 2.573185 4.785186 6.271863 43 H 11.397612 4.811226 3.529758 4.754072 7.326738 36 37 38 39 40 36 H 0.000000 37 H 5.552097 0.000000 38 H 6.591215 2.280128 0.000000 39 H 8.314006 4.706225 2.453856 0.000000 40 H 6.591080 6.321118 4.956527 4.303110 0.000000 41 H 4.195248 4.776131 4.296205 4.955328 2.475395 42 H 2.491783 7.491232 8.824254 10.690200 8.998357 43 H 3.227422 6.971074 8.518700 10.597376 9.610338 41 42 43 41 H 0.000000 42 H 6.658312 0.000000 43 H 7.236120 1.775847 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258699 0.0643725 0.0619597 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8662724497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8321248890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000466 0.000349 -0.000255 Rot= 1.000000 -0.000008 0.000001 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3316 2671. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1139. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31451998 A.U. after 8 cycles NFock= 8 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 0.000013468 0.000005999 0.000012331 2 9 0.000020138 0.000013635 0.000002125 3 9 0.000028115 0.000004222 -0.000010868 4 8 -0.000013641 0.000016790 0.000001491 5 1 0.000006120 0.000001966 0.000003547 6 7 -0.000002649 -0.000010607 0.000041207 7 7 0.000000938 0.000007267 -0.000031262 8 7 0.000020569 0.000017885 0.000037974 9 7 0.000013869 0.000003080 -0.000006693 10 7 0.000005152 -0.000000208 0.000010757 11 6 -0.000007768 -0.000021105 -0.000037913 12 6 -0.000009587 0.000033261 -0.000033249 13 6 0.000030044 0.000007142 -0.000002461 14 6 -0.000025098 -0.000017791 0.000026656 15 6 -0.000000478 0.000007188 -0.000049462 16 6 0.000015905 -0.000009019 0.000007032 17 6 -0.000038938 -0.000011255 -0.000003090 18 6 0.000001048 -0.000003359 0.000008490 19 6 0.000010096 0.000018166 0.000001226 20 6 -0.000038572 -0.000037180 0.000014991 21 6 0.000024881 0.000011533 0.000007545 22 6 -0.000005037 0.000012398 -0.000013050 23 6 -0.000021005 -0.000015795 0.000002708 24 6 0.000000880 -0.000013031 0.000003699 25 6 -0.000000961 -0.000019043 -0.000001102 26 6 -0.000008996 -0.000011724 0.000015994 27 6 0.000000196 -0.000029105 -0.000007849 28 6 0.000004840 0.000012625 0.000015848 29 6 0.000009529 0.000002464 -0.000021370 30 6 -0.000000588 0.000038629 0.000014275 31 6 -0.000010480 -0.000009804 -0.000029639 32 1 0.000000191 -0.000001070 0.000004305 33 1 0.000000785 -0.000004372 0.000005822 34 1 0.000004576 0.000001910 0.000001364 35 1 -0.000008692 -0.000005226 -0.000004983 36 1 -0.000005718 -0.000006494 0.000002801 37 1 0.000000933 0.000005254 0.000002902 38 1 0.000000855 0.000004147 0.000001395 39 1 0.000001936 -0.000003060 -0.000002953 40 1 -0.000000285 0.000000132 -0.000001305 41 1 -0.000003565 -0.000002490 0.000006613 42 1 0.000000614 -0.000003092 0.000001500 43 1 -0.000013619 0.000009138 0.000002652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049462 RMS 0.000015539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032512 RMS 0.000008660 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= -1.02D-07 DEPred=-1.02D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.55D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00340 0.01052 0.01068 0.01096 Eigenvalues --- 0.01167 0.01457 0.01524 0.01674 0.01786 Eigenvalues --- 0.01812 0.01838 0.01888 0.01986 0.02036 Eigenvalues --- 0.02098 0.02109 0.02153 0.02158 0.02171 Eigenvalues --- 0.02187 0.02188 0.02212 0.02217 0.02218 Eigenvalues --- 0.02321 0.02370 0.02381 0.02450 0.02472 Eigenvalues --- 0.02520 0.02658 0.02874 0.02940 0.03415 Eigenvalues --- 0.04005 0.04717 0.05303 0.05745 0.06644 Eigenvalues --- 0.07518 0.08766 0.09227 0.10395 0.12103 Eigenvalues --- 0.12927 0.15468 0.15872 0.15960 0.15999 Eigenvalues --- 0.16000 0.16002 0.16008 0.16050 0.16269 Eigenvalues --- 0.16768 0.17370 0.17896 0.20319 0.20977 Eigenvalues --- 0.21977 0.22721 0.22886 0.23274 0.23423 Eigenvalues --- 0.23748 0.24035 0.24320 0.24565 0.24863 Eigenvalues --- 0.24939 0.25001 0.25135 0.25822 0.26446 Eigenvalues --- 0.28941 0.30273 0.30599 0.31098 0.31890 Eigenvalues --- 0.32907 0.33295 0.34477 0.34743 0.34977 Eigenvalues --- 0.35086 0.35121 0.35278 0.35338 0.35406 Eigenvalues --- 0.35415 0.35437 0.35576 0.35651 0.35742 Eigenvalues --- 0.35942 0.35966 0.36323 0.39697 0.41100 Eigenvalues --- 0.41982 0.42542 0.43674 0.45772 0.46574 Eigenvalues --- 0.46960 0.47576 0.47897 0.48549 0.49326 Eigenvalues --- 0.49886 0.51221 0.51588 0.52657 0.54116 Eigenvalues --- 0.55131 0.56652 0.56870 0.59290 0.60211 Eigenvalues --- 0.63299 0.64799 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.56699875D-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: 1.25903 -0.02824 -0.25409 0.02330 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046377 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 0.00000 -0.00005 0.00003 -0.00002 3.29232 R2 3.23940 -0.00000 0.00003 -0.00001 0.00002 3.23942 R3 2.53834 -0.00002 0.00002 -0.00006 -0.00004 2.53830 R4 2.55187 0.00003 -0.00000 0.00006 0.00006 2.55193 R5 1.84818 -0.00000 0.00006 -0.00002 0.00004 1.84822 R6 2.59888 -0.00001 -0.00008 0.00001 -0.00007 2.59881 R7 2.56062 -0.00000 -0.00005 0.00001 -0.00004 2.56058 R8 2.50044 -0.00000 -0.00003 -0.00002 -0.00004 2.50040 R9 2.55979 0.00003 0.00002 0.00004 0.00006 2.55985 R10 2.49621 -0.00000 0.00002 -0.00001 0.00001 2.49622 R11 2.53254 0.00001 0.00003 0.00002 0.00005 2.53259 R12 2.74568 0.00001 -0.00002 0.00002 -0.00001 2.74567 R13 2.45978 -0.00000 -0.00001 0.00000 -0.00001 2.45977 R14 2.60222 0.00002 -0.00003 0.00004 0.00001 2.60223 R15 2.19198 0.00001 -0.00001 0.00001 -0.00000 2.19198 R16 2.04137 -0.00000 0.00001 -0.00001 0.00000 2.04137 R17 2.04007 -0.00000 0.00001 -0.00001 -0.00000 2.04007 R18 2.86819 0.00002 -0.00002 0.00007 0.00005 2.86825 R19 2.05241 -0.00000 0.00001 -0.00001 -0.00000 2.05240 R20 2.06517 -0.00001 0.00003 -0.00004 -0.00001 2.06516 R21 2.98051 -0.00002 0.00019 -0.00012 0.00007 2.98058 R22 2.77275 -0.00001 -0.00002 -0.00001 -0.00003 2.77272 R23 2.79039 -0.00001 0.00000 -0.00001 -0.00001 2.79038 R24 2.77316 -0.00002 -0.00003 -0.00004 -0.00007 2.77309 R25 2.99750 0.00002 -0.00002 0.00009 0.00007 2.99757 R26 2.54541 0.00001 0.00001 0.00002 0.00002 2.54544 R27 2.04479 -0.00000 -0.00000 -0.00001 -0.00001 2.04478 R28 2.73308 0.00000 -0.00005 0.00003 -0.00002 2.73306 R29 2.55770 0.00001 0.00001 0.00000 0.00001 2.55771 R30 2.05748 0.00000 0.00001 0.00000 0.00001 2.05749 R31 2.52993 0.00001 0.00004 -0.00002 0.00002 2.52995 R32 2.79176 0.00000 0.00000 0.00001 0.00001 2.79177 R33 2.05063 -0.00001 0.00002 -0.00002 -0.00000 2.05062 R34 2.58416 -0.00000 0.00000 -0.00000 0.00000 2.58417 R35 2.04110 -0.00000 0.00001 -0.00001 0.00000 2.04110 R36 2.78910 -0.00000 -0.00001 0.00000 -0.00000 2.78910 R37 2.64675 0.00001 -0.00001 0.00002 0.00000 2.64675 R38 2.64566 0.00003 -0.00001 0.00005 0.00004 2.64570 R39 2.61823 -0.00002 -0.00001 -0.00002 -0.00003 2.61820 R40 2.04898 -0.00001 0.00002 -0.00002 0.00000 2.04898 R41 2.64522 0.00002 -0.00001 0.00003 0.00003 2.64525 R42 2.04832 -0.00000 0.00002 -0.00001 0.00001 2.04833 R43 2.64402 0.00001 -0.00001 0.00002 0.00001 2.64403 R44 2.71222 -0.00002 0.00002 -0.00004 -0.00002 2.71220 R45 2.61926 -0.00002 0.00000 -0.00004 -0.00003 2.61923 R46 2.04855 0.00000 0.00001 -0.00000 0.00001 2.04856 R47 2.04718 -0.00001 0.00001 -0.00002 -0.00001 2.04717 A1 1.55417 0.00002 -0.00000 0.00003 0.00003 1.55420 A2 1.86618 -0.00000 0.00005 -0.00002 0.00003 1.86622 A3 1.79415 0.00003 0.00005 0.00005 0.00010 1.79425 A4 1.79364 0.00002 0.00000 0.00007 0.00007 1.79371 A5 1.91043 -0.00002 -0.00001 -0.00005 -0.00006 1.91036 A6 2.09538 0.00001 -0.00001 0.00000 -0.00001 2.09536 A7 2.27710 0.00001 0.00002 0.00005 0.00007 2.27718 A8 1.94935 -0.00000 0.00001 -0.00000 0.00001 1.94936 A9 2.00038 -0.00003 -0.00002 -0.00007 -0.00009 2.00029 A10 2.15890 0.00002 -0.00000 0.00006 0.00006 2.15896 A11 2.12391 0.00001 0.00002 0.00000 0.00002 2.12393 A12 1.92615 -0.00001 -0.00002 -0.00000 -0.00002 1.92613 A13 2.21287 0.00001 -0.00003 0.00005 0.00001 2.21288 A14 2.14417 -0.00000 0.00005 -0.00005 0.00001 2.14417 A15 1.92423 0.00001 -0.00001 0.00002 0.00001 1.92424 A16 1.89015 -0.00001 -0.00001 0.00002 0.00001 1.89016 A17 1.90535 0.00001 -0.00004 0.00004 0.00000 1.90536 A18 1.96262 -0.00000 0.00001 -0.00002 -0.00000 1.96262 A19 1.87540 -0.00001 0.00003 -0.00006 -0.00004 1.87536 A20 1.90548 0.00000 0.00001 -0.00000 0.00001 1.90549 A21 1.97544 0.00002 0.00001 0.00003 0.00004 1.97548 A22 2.00432 -0.00001 -0.00001 -0.00005 -0.00006 2.00426 A23 2.00830 -0.00001 -0.00000 0.00003 0.00003 2.00833 A24 2.11415 -0.00001 -0.00000 -0.00003 -0.00003 2.11413 A25 2.11314 -0.00001 0.00002 -0.00004 -0.00002 2.11313 A26 2.02374 0.00000 -0.00009 0.00006 -0.00003 2.02372 A27 2.16530 -0.00000 0.00005 0.00001 0.00006 2.16536 A28 1.95339 0.00000 0.00004 -0.00000 0.00004 1.95343 A29 2.07620 -0.00000 0.00003 -0.00006 -0.00002 2.07618 A30 2.09360 -0.00000 -0.00004 -0.00001 -0.00005 2.09354 A31 2.09794 -0.00000 -0.00006 0.00001 -0.00006 2.09789 A32 2.08334 -0.00000 0.00005 -0.00003 0.00002 2.08336 A33 2.10178 0.00000 0.00002 0.00002 0.00003 2.10182 A34 2.10726 0.00001 -0.00002 0.00005 0.00004 2.10730 A35 2.07547 -0.00001 -0.00005 -0.00001 -0.00005 2.07542 A36 2.08424 -0.00000 0.00007 -0.00005 0.00002 2.08427 A37 2.04361 0.00000 0.00007 -0.00001 0.00006 2.04367 A38 2.06043 -0.00001 -0.00002 -0.00004 -0.00006 2.06037 A39 2.16558 0.00001 -0.00003 0.00006 0.00002 2.16560 A40 2.11685 -0.00001 -0.00007 -0.00001 -0.00008 2.11677 A41 2.05839 -0.00001 0.00002 -0.00002 0.00000 2.05839 A42 2.11089 -0.00000 -0.00005 0.00002 -0.00003 2.11086 A43 2.10969 0.00001 0.00004 0.00000 0.00004 2.10973 A44 2.19300 0.00000 0.00000 -0.00002 -0.00002 2.19298 A45 2.02670 0.00000 0.00002 0.00003 0.00004 2.02674 A46 2.12878 0.00000 0.00002 -0.00002 0.00001 2.12878 A47 1.92625 0.00001 -0.00001 0.00006 0.00005 1.92630 A48 1.94699 -0.00000 -0.00005 0.00000 -0.00005 1.94694 A49 1.99239 -0.00001 0.00001 -0.00002 -0.00002 1.99238 A50 2.19512 -0.00000 0.00003 -0.00001 0.00001 2.19514 A51 2.09556 0.00001 -0.00003 0.00004 0.00000 2.09556 A52 1.93178 -0.00001 -0.00001 -0.00003 -0.00004 1.93174 A53 2.10226 0.00001 0.00001 0.00005 0.00006 2.10232 A54 2.24908 0.00000 0.00001 -0.00002 -0.00002 2.24906 A55 1.99705 0.00001 -0.00001 0.00002 0.00002 1.99706 A56 2.07826 0.00000 -0.00001 0.00001 0.00000 2.07826 A57 2.20783 -0.00001 0.00001 -0.00003 -0.00002 2.20781 A58 2.11819 -0.00001 0.00001 -0.00003 -0.00001 2.11818 A59 2.08792 0.00000 -0.00001 0.00001 -0.00000 2.08792 A60 2.07708 0.00001 -0.00001 0.00002 0.00001 2.07709 A61 2.10748 -0.00000 0.00001 -0.00001 -0.00000 2.10748 A62 2.10256 0.00000 -0.00002 0.00001 -0.00001 2.10255 A63 2.07308 0.00000 0.00002 -0.00000 0.00001 2.07310 A64 2.08856 -0.00000 0.00002 -0.00002 0.00000 2.08857 A65 2.09900 -0.00000 0.00002 -0.00000 0.00001 2.09902 A66 2.09560 0.00001 -0.00004 0.00002 -0.00001 2.09559 A67 2.09711 0.00001 -0.00004 0.00003 -0.00001 2.09710 A68 2.09244 -0.00001 0.00002 -0.00002 -0.00000 2.09244 A69 2.09363 -0.00000 0.00002 -0.00001 0.00001 2.09364 A70 2.08837 -0.00000 0.00004 -0.00002 0.00002 2.08839 A71 2.09544 0.00000 -0.00004 0.00002 -0.00002 2.09542 A72 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A73 2.10773 -0.00000 -0.00001 -0.00001 -0.00002 2.10771 A74 2.07999 0.00000 -0.00002 0.00001 -0.00000 2.07999 A75 2.09546 -0.00000 0.00003 -0.00000 0.00003 2.09548 A76 3.14159 -0.00000 -0.00009 0.00004 -0.00005 3.14154 A77 3.14116 0.00002 -0.00007 0.00088 0.00081 3.14197 D1 0.00632 0.00001 -0.00005 0.00013 0.00008 0.00641 D2 3.13203 0.00000 0.00002 0.00004 0.00005 3.13208 D3 -0.00733 -0.00001 0.00005 -0.00014 -0.00009 -0.00743 D4 3.12302 -0.00000 0.00003 -0.00005 -0.00002 3.12300 D5 -0.84989 0.00000 0.00033 0.00006 0.00038 -0.84950 D6 1.67886 -0.00000 0.00033 -0.00002 0.00031 1.67917 D7 2.90075 0.00001 0.00027 0.00005 0.00032 2.90107 D8 -0.00790 -0.00000 -0.00006 0.00009 0.00003 -0.00788 D9 3.13454 -0.00000 0.00002 -0.00001 0.00001 3.13455 D10 0.00689 0.00000 0.00007 -0.00007 0.00000 0.00689 D11 -3.13247 -0.00000 0.00005 -0.00011 -0.00006 -3.13253 D12 -0.00088 0.00000 0.00001 0.00003 0.00004 -0.00084 D13 3.11807 0.00000 -0.00034 0.00014 -0.00020 3.11787 D14 0.00556 -0.00000 0.00003 -0.00007 -0.00004 0.00551 D15 -3.13687 -0.00000 -0.00005 0.00002 -0.00003 -3.13689 D16 -0.00402 -0.00000 -0.00005 0.00003 -0.00003 -0.00405 D17 3.13544 0.00000 -0.00004 0.00007 0.00003 3.13547 D18 -3.11985 -0.00000 0.00035 -0.00010 0.00025 -3.11960 D19 0.01961 0.00000 0.00037 -0.00006 0.00031 0.01992 D20 -0.84052 -0.00000 -0.00030 -0.00020 -0.00050 -0.84102 D21 -2.99452 -0.00000 -0.00031 -0.00021 -0.00052 -2.99504 D22 1.21582 -0.00000 -0.00030 -0.00024 -0.00054 1.21528 D23 2.27302 -0.00001 -0.00075 -0.00006 -0.00081 2.27221 D24 0.11901 -0.00000 -0.00075 -0.00007 -0.00082 0.11819 D25 -1.95384 -0.00001 -0.00074 -0.00010 -0.00084 -1.95468 D26 -0.00342 -0.00001 0.00004 -0.00008 -0.00004 -0.00347 D27 -3.13012 -0.00000 -0.00003 0.00001 -0.00002 -3.13014 D28 -0.00248 -0.00000 0.00000 -0.00003 -0.00003 -0.00251 D29 -3.13473 -0.00000 -0.00002 -0.00002 -0.00004 -3.13476 D30 1.17758 0.00000 -0.00003 -0.00001 -0.00004 1.17754 D31 -1.30818 0.00001 -0.00003 0.00008 0.00005 -1.30813 D32 -2.61380 0.00000 0.00002 0.00003 0.00005 -2.61375 D33 -2.99437 0.00000 -0.00004 0.00002 -0.00002 -2.99439 D34 0.80305 0.00001 -0.00004 0.00011 0.00007 0.80312 D35 -0.50256 0.00000 0.00001 0.00006 0.00007 -0.50249 D36 -0.89713 -0.00000 0.00000 -0.00003 -0.00003 -0.89716 D37 2.90029 0.00000 0.00001 0.00005 0.00006 2.90035 D38 1.59468 -0.00000 0.00005 0.00000 0.00005 1.59473 D39 -0.03298 0.00000 -0.00009 0.00018 0.00009 -0.03289 D40 -2.58331 -0.00000 -0.00011 0.00006 -0.00005 -2.58336 D41 2.44278 0.00001 -0.00009 0.00012 0.00003 2.44281 D42 -0.10755 0.00000 -0.00011 -0.00001 -0.00011 -0.10766 D43 0.08103 0.00000 0.00011 -0.00001 0.00010 0.08112 D44 2.67785 0.00000 0.00002 0.00001 0.00003 2.67788 D45 -2.39946 -0.00001 0.00005 -0.00004 0.00000 -2.39946 D46 0.19736 -0.00001 -0.00004 -0.00002 -0.00007 0.19729 D47 -2.87518 -0.00000 0.00007 -0.00019 -0.00012 -2.87530 D48 0.28275 -0.00000 0.00006 -0.00013 -0.00008 0.28267 D49 -0.25461 -0.00000 0.00009 -0.00008 0.00002 -0.25459 D50 2.90333 0.00000 0.00008 -0.00002 0.00006 2.90339 D51 2.30943 0.00000 0.00014 -0.00020 -0.00006 2.30937 D52 -0.81582 0.00000 0.00012 -0.00014 -0.00002 -0.81584 D53 0.02116 0.00001 -0.00011 0.00018 0.00007 0.02123 D54 3.06507 0.00001 -0.00003 0.00021 0.00018 3.06525 D55 -2.54969 0.00000 -0.00009 0.00004 -0.00005 -2.54973 D56 0.49422 0.00000 -0.00001 0.00007 0.00006 0.49428 D57 1.17591 -0.00000 -0.00016 0.00018 0.00002 1.17593 D58 -2.06337 0.00000 -0.00008 0.00021 0.00013 -2.06324 D59 -0.23608 0.00000 -0.00018 0.00016 -0.00001 -0.23609 D60 -2.57340 -0.00000 -0.00010 0.00010 -0.00000 -2.57340 D61 2.28114 0.00001 -0.00010 0.00003 -0.00007 2.28108 D62 -0.05618 0.00000 -0.00003 -0.00003 -0.00006 -0.05624 D63 3.12903 -0.00000 -0.00003 -0.00000 -0.00003 3.12900 D64 -0.20711 -0.00000 0.00002 0.00000 0.00002 -0.20709 D65 -0.02908 -0.00000 -0.00001 -0.00006 -0.00007 -0.02915 D66 2.91797 -0.00000 0.00003 -0.00006 -0.00002 2.91795 D67 -2.84903 0.00000 -0.00015 0.00011 -0.00004 -2.84907 D68 0.46153 -0.00000 -0.00022 0.00003 -0.00019 0.46134 D69 0.48355 -0.00000 -0.00020 0.00010 -0.00010 0.48345 D70 -2.48908 -0.00001 -0.00027 0.00002 -0.00025 -2.48933 D71 -0.25047 -0.00000 0.00029 -0.00012 0.00017 -0.25030 D72 2.71098 0.00000 0.00037 -0.00005 0.00032 2.71130 D73 2.79346 0.00000 -0.00009 0.00006 -0.00004 2.79343 D74 -0.24750 -0.00000 -0.00018 0.00003 -0.00015 -0.24765 D75 -0.05100 0.00000 -0.00025 -0.00009 -0.00034 -0.05134 D76 3.07385 0.00000 -0.00018 -0.00019 -0.00037 3.07348 D77 1.28551 -0.00001 -0.00013 -0.00020 -0.00033 1.28519 D78 -1.87283 -0.00001 -0.00005 -0.00030 -0.00036 -1.87318 D79 -2.66867 0.00000 -0.00018 -0.00012 -0.00030 -2.66897 D80 0.45617 -0.00000 -0.00011 -0.00022 -0.00033 0.45585 D81 0.00719 0.00001 -0.00004 0.00013 0.00009 0.00729 D82 3.13863 0.00001 -0.00002 0.00012 0.00010 3.13872 D83 -3.12195 0.00000 -0.00002 0.00003 0.00001 -3.12194 D84 0.00948 -0.00000 0.00000 0.00002 0.00002 0.00950 D85 -2.95193 -0.00000 0.00001 -0.00007 -0.00006 -2.95199 D86 0.19028 -0.00000 0.00003 -0.00009 -0.00005 0.19023 D87 0.20025 -0.00000 -0.00001 -0.00005 -0.00006 0.20018 D88 -2.94073 -0.00000 0.00001 -0.00007 -0.00006 -2.94079 D89 -3.13196 -0.00000 0.00002 -0.00002 0.00000 -3.13196 D90 0.02188 -0.00000 0.00003 -0.00002 0.00001 0.02189 D91 0.00901 -0.00000 0.00000 -0.00000 0.00000 0.00901 D92 -3.12033 -0.00000 0.00001 -0.00000 0.00001 -3.12032 D93 3.13396 0.00000 -0.00003 0.00002 -0.00000 3.13396 D94 -0.00643 -0.00000 -0.00003 0.00001 -0.00002 -0.00644 D95 -0.00703 0.00000 -0.00000 0.00000 -0.00000 -0.00703 D96 3.13577 -0.00000 -0.00001 -0.00000 -0.00002 3.13576 D97 -0.00484 0.00000 0.00000 0.00001 0.00001 -0.00483 D98 -3.14020 -0.00000 0.00000 -0.00001 -0.00000 -3.14020 D99 3.12470 0.00000 -0.00001 0.00001 0.00000 3.12471 D100 -0.01066 -0.00000 -0.00001 -0.00000 -0.00001 -0.01067 D101 -0.00142 -0.00000 -0.00001 -0.00002 -0.00003 -0.00145 D102 -3.13979 -0.00000 -0.00000 -0.00004 -0.00005 -3.13984 D103 3.13395 -0.00000 -0.00000 -0.00001 -0.00001 3.13394 D104 -0.00442 -0.00000 -0.00000 -0.00003 -0.00003 -0.00445 D105 0.00337 0.00000 0.00000 0.00002 0.00003 0.00340 D106 -3.14001 0.00000 0.00000 0.00001 0.00001 -3.14000 D107 -3.14144 0.00000 0.00000 0.00005 0.00005 -3.14139 D108 -0.00164 0.00000 0.00000 0.00003 0.00003 -0.00161 D109 0.00091 -0.00000 0.00000 -0.00001 -0.00001 0.00090 D110 3.14128 -0.00000 0.00001 -0.00001 0.00000 3.14129 D111 -3.13889 -0.00000 0.00000 -0.00000 0.00000 -3.13888 D112 0.00149 0.00000 0.00001 0.00001 0.00002 0.00151 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002329 0.000006 NO RMS Displacement 0.000464 0.000004 NO Predicted change in Energy=-4.609248D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727324 5.240993 7.313530 2 9 0 -1.081693 8.017815 3.887677 3 9 0 3.942108 9.708189 4.064621 4 8 0 3.113687 5.632803 4.849356 5 1 0 3.281697 5.418595 3.909970 6 7 0 5.207275 7.486287 0.927307 7 7 0 4.349206 6.049189 2.433972 8 7 0 4.957428 7.083970 3.061880 9 7 0 2.067107 7.504601 8.473796 10 7 0 -0.540632 9.411163 15.373710 11 6 0 4.523171 6.339456 1.157113 12 6 0 5.458032 7.927966 2.149098 13 6 0 4.960727 7.154015 4.513135 14 6 0 3.562474 6.916578 5.053748 15 6 0 2.450277 8.030648 4.955804 16 6 0 1.092227 7.559928 4.617457 17 6 0 0.152871 8.436032 4.211960 18 6 0 0.395559 9.854620 4.354856 19 6 0 1.685296 10.264560 4.333889 20 6 0 2.693544 9.394769 4.472666 21 6 0 3.119444 7.537911 6.306953 22 6 0 2.338250 6.871637 7.369195 23 6 0 1.067103 5.465279 8.879536 24 6 0 1.346036 6.720092 9.346062 25 6 0 0.942436 7.281762 10.649902 26 6 0 0.409949 6.470385 11.659758 27 6 0 0.024676 7.012927 12.874997 28 6 0 0.174267 8.386562 13.099052 29 6 0 0.711797 9.207021 12.101276 30 6 0 1.091476 8.653206 10.888749 31 6 0 -0.221271 8.953266 14.356945 32 1 0 4.143581 5.700622 0.373064 33 1 0 5.984193 8.832563 2.414246 34 1 0 0.855884 6.508351 4.713201 35 1 0 -0.442905 10.492325 4.630079 36 1 0 3.765499 8.309995 6.711965 37 1 0 0.509092 4.673259 9.356979 38 1 0 0.302475 5.402263 11.507396 39 1 0 -0.385313 6.377484 13.651541 40 1 0 0.828321 10.270369 12.277006 41 1 0 1.508132 9.282386 10.111508 42 1 0 5.360492 8.120153 4.806985 43 1 0 5.603699 6.364002 4.909061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228555 0.000000 3 F 5.951178 5.303513 0.000000 4 O 2.854413 4.920805 4.232123 0.000000 5 H 3.745909 5.078939 4.342888 0.978038 0.000000 6 N 7.611521 6.971186 4.047250 4.816740 4.108465 7 N 5.597993 5.956795 4.026540 2.744807 1.927640 8 N 5.648599 6.166441 2.987120 2.949634 2.510141 9 N 2.566241 5.586664 5.273732 4.211357 5.162863 10 N 9.354167 11.582880 12.168758 11.764016 12.726670 11 C 6.850172 6.456576 4.487716 4.014805 3.157129 12 C 6.914432 6.767477 3.022656 4.249132 3.759528 13 C 4.685805 6.135812 2.786136 2.416338 2.488902 14 C 3.358865 4.913322 2.985898 1.375233 1.905523 15 C 3.723401 3.689970 2.415348 2.490202 2.933914 16 C 3.612425 2.338412 3.611436 2.802479 3.143187 17 C 4.723019 1.343210 3.999801 4.126839 4.357256 18 C 5.640293 2.402995 3.561416 5.045443 5.310936 19 C 5.840913 3.592103 2.339926 4.874340 5.119725 20 C 5.124251 4.060866 1.350424 3.804051 4.058634 21 C 2.868280 4.871628 3.227218 2.398762 3.203647 22 C 1.742220 5.013054 4.640969 2.913006 3.868806 23 C 1.714226 6.004283 7.032164 4.523154 5.440881 24 C 2.542499 6.113258 6.600146 4.952489 5.915384 25 C 3.989006 7.096940 7.632267 6.409347 7.373616 26 C 4.704953 8.063794 8.980291 7.375183 8.331411 27 C 6.080187 9.110750 10.011665 8.709629 9.670666 28 C 6.766007 9.303915 9.877462 9.180461 10.144169 29 C 6.299460 8.490821 8.676054 8.434125 9.383713 30 C 4.982940 7.358083 7.470463 7.048861 7.997695 31 C 8.196810 10.546136 11.128143 10.608566 11.571688 32 H 7.363397 6.710095 5.452410 4.593742 3.651313 33 H 7.417769 7.263716 2.767773 4.940449 4.603896 34 H 3.021145 2.591172 4.492705 2.425448 2.778007 35 H 6.283892 2.661281 4.490317 6.025976 6.335137 36 H 3.732936 5.617583 2.999095 3.325888 4.055297 37 H 2.445832 6.605295 8.071256 5.293705 6.157335 38 H 4.432236 8.174176 9.337174 7.230875 8.160693 39 H 6.776815 9.925153 11.033095 9.501369 10.452972 40 H 7.123126 8.893987 8.800852 9.049857 9.978279 41 H 4.920324 6.858747 6.532258 6.602084 7.518876 42 H 5.269938 6.508253 2.254945 3.352140 3.524832 43 H 4.697755 6.962240 3.828518 2.595838 2.698827 6 7 8 9 10 6 N 0.000000 7 N 2.252016 0.000000 8 N 2.186478 1.354613 0.000000 9 N 8.173768 6.618585 6.149774 0.000000 10 N 15.666593 14.235526 13.683042 7.618667 0.000000 11 C 1.355002 1.320942 2.090698 7.805361 15.400945 12 C 1.323152 2.200103 1.340189 7.188840 14.597062 13 C 3.609619 2.432595 1.452948 4.917599 12.381912 14 C 4.478555 2.869588 2.437510 3.778706 11.382444 15 C 4.911838 3.727163 3.281608 3.577683 10.926304 16 C 5.527770 4.202124 4.193583 3.978040 11.035863 17 C 6.102291 5.144656 5.121965 4.763938 11.225706 18 C 6.364723 5.813985 5.491716 5.028154 11.067441 19 C 5.632755 5.336240 4.737194 4.990189 11.294277 20 C 4.746653 4.253281 3.529204 4.469250 11.370704 21 C 5.770814 4.327654 3.756960 2.409093 9.955466 22 C 7.078631 5.392290 5.045606 1.301655 8.877466 23 C 9.190399 7.256613 7.183308 2.307264 7.767182 24 C 9.293635 7.566117 7.257100 1.377042 6.865415 25 C 10.618829 8.979244 8.587046 2.459671 5.389638 26 C 11.799657 10.040432 9.745746 3.737129 4.831689 27 C 13.031910 11.342193 10.983367 4.876868 3.509228 28 C 13.202009 11.689198 11.194650 5.074809 2.595180 29 C 12.166669 10.800899 10.209967 4.230096 3.509853 30 C 10.841209 9.427458 8.869496 2.846602 4.832510 31 C 14.559407 13.095045 12.565496 6.476631 1.159945 32 H 2.151100 2.100267 3.131411 8.554995 16.147115 33 H 2.151058 3.228118 2.128674 7.336565 14.520875 34 H 5.850125 4.196310 4.458797 4.074512 11.136562 35 H 7.394005 6.894104 6.575693 5.477300 10.798336 36 H 6.018262 4.873724 4.030751 2.576284 9.735561 37 H 10.052135 8.035402 8.076354 3.350213 7.729858 38 H 11.846455 9.955981 9.788946 4.091024 5.632982 39 H 13.943192 12.180201 11.882126 5.838990 3.491877 40 H 12.479664 11.273877 10.588730 4.862969 3.493113 41 H 10.062762 8.801695 8.150334 2.480942 5.648432 42 H 3.934102 3.307988 2.069185 4.966970 12.171510 43 H 4.155844 2.792656 2.085209 5.149348 12.511869 11 12 13 14 15 11 C 0.000000 12 C 2.093170 0.000000 13 C 3.481069 2.536727 0.000000 14 C 4.054599 3.612899 1.517811 0.000000 15 C 4.646189 4.115183 2.695700 1.577253 0.000000 16 C 5.023436 5.028768 3.891136 2.589666 1.476603 17 C 5.729506 5.714741 4.984953 3.826583 2.448615 18 C 6.294372 5.848590 5.306513 4.376059 2.812451 19 C 5.792398 4.946364 4.520627 3.905250 2.441790 20 C 4.865733 3.897804 3.187904 2.689633 1.467456 21 C 5.470612 4.786324 2.599131 1.467260 1.586247 22 C 6.606592 6.172381 3.887699 2.619549 2.679611 23 C 8.505551 8.404992 6.089137 4.792681 4.887736 24 C 8.791925 8.376381 6.050741 4.834786 4.712884 25 C 10.189340 9.647376 7.336409 6.189903 5.937775 26 C 11.280128 10.865558 8.500068 7.333271 7.179162 27 C 12.569758 12.058340 9.711089 8.584709 8.344634 28 C 12.872976 12.166757 9.906934 8.852554 8.462824 29 C 11.938350 11.099937 8.935778 7.939782 7.447412 30 C 10.575192 9.796647 7.607045 6.570307 6.118313 31 C 14.268052 13.503232 11.269029 10.247648 9.816815 32 H 1.080246 3.137378 4.463213 4.870835 5.412744 33 H 3.151277 1.079558 2.875820 4.062351 4.426188 34 H 5.111094 5.456162 4.160126 2.758306 2.217732 35 H 7.346409 6.895815 6.352734 5.385956 3.812670 36 H 5.942513 4.881636 2.756758 2.175434 2.211774 37 H 9.280455 9.329453 7.030934 5.733535 5.866056 38 H 11.216994 10.978920 8.584150 7.387172 7.378673 39 H 13.424060 12.994417 10.615724 9.476164 9.294588 40 H 12.359450 11.379614 9.330924 8.420152 7.826053 41 H 9.896085 8.990893 6.913188 5.949648 5.388486 42 H 4.146510 2.666611 1.086086 2.177695 2.915392 43 H 3.904517 3.175626 1.092836 2.119640 3.567066 16 17 18 19 20 16 C 0.000000 17 C 1.346988 0.000000 18 C 2.412451 1.446274 0.000000 19 C 2.783376 2.388872 1.353482 0.000000 20 C 2.439636 2.728033 2.346503 1.338790 0.000000 21 C 2.639032 3.741146 4.073988 3.658467 2.644602 22 C 3.098126 4.146245 4.664599 4.599061 3.857760 23 C 4.749052 5.607803 6.339559 6.639139 6.124271 24 C 4.809309 5.543202 5.969992 6.148189 5.720110 25 C 6.040713 6.588084 6.822483 7.024311 6.759395 26 C 7.158674 7.707110 8.050767 8.348092 8.088332 27 C 8.344210 8.780083 8.989192 9.288773 9.132096 28 C 8.571081 8.887255 8.869336 9.090554 9.043106 29 C 7.672366 7.946580 7.779873 7.899266 7.884051 30 C 6.365875 6.745936 6.679780 6.776081 6.654521 31 C 9.925941 10.165050 10.061546 10.286698 10.314555 32 H 5.548211 6.176193 6.867171 6.523866 5.705792 33 H 5.514079 6.115009 6.003616 4.920991 3.921931 34 H 1.082053 2.112208 3.396738 3.865348 3.430198 35 H 3.309946 2.181311 1.088778 2.160751 3.326668 36 H 3.477923 4.395110 4.392986 3.715214 2.709295 37 H 5.579962 6.384088 7.202821 7.607729 7.135895 38 H 7.262953 7.902501 8.425614 8.775724 8.434734 39 H 9.230166 9.676412 9.956334 10.306087 10.140765 40 H 8.129258 8.298554 7.944847 7.989215 8.071769 41 H 5.772733 6.112096 5.891037 5.863185 5.763191 42 H 4.309044 5.251014 5.278576 4.281281 2.974731 43 H 4.676393 5.872885 6.294147 5.558692 4.224333 21 22 23 24 25 21 C 0.000000 22 C 1.477343 0.000000 23 C 3.889227 2.423796 0.000000 24 C 3.612476 2.217083 1.367482 0.000000 25 C 4.864790 3.588807 2.539557 1.475929 0.000000 26 C 6.093726 4.721046 3.028486 2.508347 1.400601 27 C 7.279587 5.973813 4.409714 3.779567 2.421900 28 C 7.451636 6.309443 5.209162 4.270257 2.794459 29 C 6.492833 5.521953 4.950403 3.765406 2.422046 30 C 5.133165 4.137111 3.768343 2.486285 1.400043 31 C 8.829835 7.727417 6.620270 5.705477 4.229694 32 H 6.295675 7.319586 9.048766 9.454113 10.879372 33 H 5.003607 6.456752 8.792971 8.603784 9.780099 34 H 2.953599 3.063282 4.300111 4.663527 5.987493 35 H 4.922479 5.324187 6.753458 6.298456 6.961692 36 H 1.085143 2.130226 4.480191 3.914084 4.953211 37 H 4.931818 3.482811 1.080104 2.211362 2.943421 38 H 6.288156 4.840263 2.737568 2.738075 2.162720 39 H 8.220272 6.865118 5.070864 4.653182 3.404478 40 H 6.953927 6.157749 5.889712 4.632810 3.404741 41 H 4.484881 3.744475 4.035167 2.679092 2.147645 42 H 2.758842 4.154234 6.485924 6.219264 7.373046 43 H 3.082805 4.119843 6.095332 6.159664 7.451638 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408079 1.399804 0.000000 29 C 2.788409 2.425866 1.399159 0.000000 30 C 2.413222 2.788146 2.407864 1.386034 0.000000 31 C 3.719940 2.453890 1.435235 2.454190 3.720447 32 H 11.913102 13.228221 13.598547 12.713101 11.340755 33 H 11.051315 12.175969 12.170424 11.035259 9.787137 34 H 6.960959 8.219514 8.620602 7.866844 6.541659 35 H 8.143693 8.961222 8.748636 7.668385 6.701315 36 H 6.254961 7.325237 7.327870 6.258948 4.971289 37 H 2.922718 4.252664 5.282408 5.303513 4.304122 38 H 1.084273 2.131136 3.384648 3.872521 3.402040 39 H 2.146688 1.083928 2.157491 3.407822 3.872058 40 H 3.872455 3.407986 2.156913 1.084052 2.147493 41 H 3.392703 3.871428 3.392213 2.144530 1.083316 42 H 8.613368 9.736000 9.783981 8.717703 7.449597 43 H 8.518114 9.746934 10.032219 9.151034 7.833088 31 32 33 34 35 31 C 0.000000 32 H 15.006017 0.000000 33 H 13.459213 4.166933 0.000000 34 H 10.006981 5.504377 6.081670 0.000000 35 H 9.850368 7.881526 6.998022 4.191159 0.000000 36 H 8.646031 6.865380 4.864778 3.963185 5.177594 37 H 6.622050 9.745549 9.771289 5.005248 7.557210 38 H 4.582997 11.782039 11.257631 6.905851 8.588469 39 H 2.675660 14.045888 13.148187 9.025055 9.915745 40 H 2.676294 13.174877 11.221601 8.447762 7.755048 41 H 4.595964 10.705696 8.915453 6.104296 5.942774 42 H 11.092876 5.195638 2.573272 4.785206 6.271994 43 H 11.397240 4.811162 3.530251 4.754045 7.326821 36 37 38 39 40 36 H 0.000000 37 H 5.552129 0.000000 38 H 6.591175 2.280006 0.000000 39 H 8.313937 4.706124 2.453867 0.000000 40 H 6.590885 6.321084 4.956538 4.303116 0.000000 41 H 4.195014 4.776134 4.296215 4.955343 2.475406 42 H 2.491785 7.491303 8.824169 10.690058 8.998068 43 H 3.227434 6.971198 8.518564 10.597141 9.609919 41 42 43 41 H 0.000000 42 H 6.658035 0.000000 43 H 7.235751 1.775848 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258600 0.0643705 0.0619599 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8602695996 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8261221149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000436 0.000214 -0.000132 Rot= 1.000000 -0.000005 -0.000004 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1169 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1305. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452002 A.U. after 7 cycles NFock= 7 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 0.000002450 -0.000005534 0.000010289 2 9 0.000007907 0.000002556 0.000000621 3 9 0.000010677 -0.000002061 -0.000003635 4 8 -0.000004399 -0.000008506 -0.000021880 5 1 0.000001335 0.000006730 0.000021847 6 7 0.000017236 0.000009996 -0.000004042 7 7 -0.000006106 -0.000003320 -0.000002230 8 7 0.000007989 0.000004173 -0.000008589 9 7 0.000008882 0.000007423 0.000002626 10 7 -0.000023608 0.000008771 0.000004538 11 6 -0.000006796 -0.000008123 0.000011190 12 6 -0.000015106 0.000017546 -0.000007929 13 6 0.000017763 0.000003801 -0.000003029 14 6 -0.000013758 0.000010165 0.000013556 15 6 0.000006074 -0.000005614 -0.000038278 16 6 0.000007504 0.000008011 0.000005547 17 6 -0.000020995 -0.000010256 -0.000002446 18 6 -0.000007940 -0.000001280 0.000006404 19 6 0.000010702 0.000021164 -0.000008110 20 6 -0.000017307 -0.000026276 0.000016699 21 6 0.000016533 0.000000205 0.000015370 22 6 -0.000001175 0.000009701 -0.000012178 23 6 -0.000007944 -0.000008743 -0.000003039 24 6 -0.000000026 -0.000008307 0.000002083 25 6 -0.000000800 -0.000005329 -0.000002061 26 6 -0.000000903 -0.000014711 0.000003945 27 6 -0.000007236 -0.000013591 0.000008215 28 6 -0.000016692 0.000005470 -0.000005096 29 6 0.000002060 0.000014770 -0.000006895 30 6 0.000002594 0.000012142 0.000005902 31 6 0.000042719 -0.000022162 -0.000006553 32 1 0.000001442 0.000001749 0.000005599 33 1 -0.000001198 -0.000003384 0.000005182 34 1 0.000004136 0.000001287 -0.000001187 35 1 -0.000002993 -0.000005527 -0.000000424 36 1 -0.000004939 -0.000003626 -0.000002597 37 1 0.000003395 0.000003250 -0.000001512 38 1 0.000000573 0.000005630 0.000002924 39 1 0.000002004 -0.000002078 -0.000005450 40 1 -0.000001279 -0.000003697 -0.000002912 41 1 -0.000003272 -0.000000520 0.000005357 42 1 0.000000057 -0.000001302 0.000001462 43 1 -0.000009558 0.000009407 0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042719 RMS 0.000010409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036808 RMS 0.000005867 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= -3.45D-08 DEPred=-4.61D-08 R= 7.48D-01 Trust test= 7.48D-01 RLast= 2.32D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00272 0.00978 0.01058 0.01095 Eigenvalues --- 0.01172 0.01453 0.01520 0.01681 0.01788 Eigenvalues --- 0.01813 0.01839 0.01913 0.02019 0.02097 Eigenvalues --- 0.02100 0.02145 0.02153 0.02158 0.02186 Eigenvalues --- 0.02187 0.02211 0.02215 0.02217 0.02294 Eigenvalues --- 0.02370 0.02373 0.02436 0.02460 0.02520 Eigenvalues --- 0.02641 0.02834 0.02971 0.03446 0.03827 Eigenvalues --- 0.04578 0.04705 0.05317 0.05766 0.06648 Eigenvalues --- 0.07638 0.08741 0.09172 0.09954 0.12052 Eigenvalues --- 0.12891 0.15364 0.15876 0.15962 0.15999 Eigenvalues --- 0.16000 0.16003 0.16009 0.16062 0.16198 Eigenvalues --- 0.16736 0.17163 0.17982 0.20278 0.20968 Eigenvalues --- 0.21995 0.22736 0.22830 0.23228 0.23410 Eigenvalues --- 0.23786 0.23991 0.24309 0.24655 0.24859 Eigenvalues --- 0.24967 0.25000 0.25163 0.25827 0.26474 Eigenvalues --- 0.28402 0.30169 0.30647 0.30992 0.31939 Eigenvalues --- 0.32997 0.33327 0.34414 0.34844 0.34981 Eigenvalues --- 0.35071 0.35104 0.35247 0.35342 0.35405 Eigenvalues --- 0.35428 0.35450 0.35582 0.35670 0.35746 Eigenvalues --- 0.35931 0.35971 0.36481 0.40076 0.41370 Eigenvalues --- 0.41994 0.42561 0.44812 0.45801 0.46588 Eigenvalues --- 0.46825 0.47321 0.47921 0.48967 0.49297 Eigenvalues --- 0.49987 0.51051 0.51315 0.52341 0.54421 Eigenvalues --- 0.54898 0.56017 0.56897 0.58050 0.60041 Eigenvalues --- 0.63902 0.66598 1.28955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.56907141D-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: 1.07603 0.11026 -0.10160 -0.08469 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033120 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00001 -0.00003 0.00003 0.00000 3.29232 R2 3.23942 -0.00001 0.00002 -0.00002 0.00000 3.23942 R3 2.53830 -0.00001 0.00001 -0.00003 -0.00002 2.53828 R4 2.55193 0.00001 0.00000 0.00003 0.00003 2.55197 R5 1.84822 -0.00002 0.00004 -0.00004 0.00000 1.84822 R6 2.59881 0.00000 -0.00005 0.00002 -0.00002 2.59879 R7 2.56058 0.00002 -0.00003 0.00003 -0.00000 2.56058 R8 2.50040 -0.00000 -0.00002 0.00000 -0.00002 2.50038 R9 2.55985 -0.00000 0.00002 0.00001 0.00003 2.55988 R10 2.49622 -0.00001 0.00001 -0.00001 -0.00000 2.49622 R11 2.53259 0.00000 0.00002 0.00000 0.00002 2.53261 R12 2.74567 0.00000 -0.00002 0.00001 -0.00000 2.74567 R13 2.45977 0.00001 -0.00001 0.00001 0.00000 2.45977 R14 2.60223 0.00001 -0.00001 0.00003 0.00001 2.60225 R15 2.19198 0.00001 -0.00001 0.00001 0.00000 2.19198 R16 2.04137 -0.00000 0.00001 -0.00001 -0.00000 2.04137 R17 2.04007 -0.00000 0.00000 -0.00001 -0.00001 2.04006 R18 2.86825 0.00001 -0.00001 0.00004 0.00003 2.86828 R19 2.05240 -0.00000 0.00000 -0.00001 -0.00001 2.05240 R20 2.06516 -0.00001 0.00001 -0.00003 -0.00001 2.06515 R21 2.98058 -0.00002 0.00011 -0.00011 0.00000 2.98058 R22 2.77272 -0.00001 -0.00001 -0.00001 -0.00002 2.77270 R23 2.79038 -0.00001 -0.00000 -0.00001 -0.00001 2.79036 R24 2.77309 -0.00002 -0.00002 -0.00002 -0.00004 2.77305 R25 2.99757 0.00001 -0.00000 0.00007 0.00006 2.99764 R26 2.54544 0.00000 0.00001 0.00001 0.00001 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73306 0.00000 -0.00003 0.00003 0.00000 2.73306 R29 2.55771 0.00002 0.00001 0.00001 0.00001 2.55772 R30 2.05749 -0.00000 0.00001 -0.00000 0.00000 2.05749 R31 2.52995 0.00001 0.00002 -0.00001 0.00001 2.52996 R32 2.79177 0.00000 0.00000 0.00000 0.00000 2.79178 R33 2.05062 -0.00001 0.00001 -0.00002 -0.00001 2.05061 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04110 -0.00000 0.00001 -0.00001 -0.00000 2.04110 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64675 0.00001 -0.00001 0.00002 0.00001 2.64676 R38 2.64570 0.00001 -0.00000 0.00003 0.00003 2.64572 R39 2.61820 -0.00000 -0.00001 -0.00001 -0.00002 2.61819 R40 2.04898 -0.00001 0.00001 -0.00002 -0.00001 2.04897 R41 2.64525 0.00001 -0.00000 0.00002 0.00002 2.64526 R42 2.04833 -0.00000 0.00001 -0.00001 -0.00000 2.04833 R43 2.64403 0.00001 -0.00001 0.00002 0.00001 2.64404 R44 2.71220 -0.00001 0.00001 -0.00003 -0.00002 2.71218 R45 2.61923 -0.00001 -0.00000 -0.00002 -0.00002 2.61920 R46 2.04856 -0.00000 0.00001 -0.00001 0.00000 2.04856 R47 2.04717 -0.00000 0.00000 -0.00001 -0.00001 2.04716 A1 1.55420 0.00001 0.00000 0.00002 0.00002 1.55422 A2 1.86622 -0.00000 0.00004 -0.00002 0.00001 1.86623 A3 1.79425 -0.00001 0.00003 0.00001 0.00004 1.79429 A4 1.79371 -0.00001 0.00000 0.00002 0.00003 1.79373 A5 1.91036 0.00001 -0.00001 -0.00001 -0.00002 1.91034 A6 2.09536 -0.00001 -0.00001 -0.00001 -0.00002 2.09534 A7 2.27718 0.00000 0.00002 0.00002 0.00004 2.27722 A8 1.94936 -0.00000 0.00001 -0.00001 -0.00000 1.94936 A9 2.00029 0.00001 -0.00001 -0.00002 -0.00003 2.00026 A10 2.15896 0.00000 0.00000 0.00003 0.00003 2.15900 A11 2.12393 -0.00001 0.00001 -0.00001 0.00000 2.12393 A12 1.92613 -0.00000 -0.00001 0.00000 -0.00001 1.92612 A13 2.21288 0.00001 -0.00002 0.00004 0.00003 2.21291 A14 2.14417 -0.00001 0.00003 -0.00004 -0.00001 2.14416 A15 1.92424 -0.00001 -0.00001 0.00001 -0.00000 1.92424 A16 1.89016 0.00000 -0.00000 0.00002 0.00002 1.89018 A17 1.90536 0.00001 -0.00002 0.00003 0.00001 1.90537 A18 1.96262 0.00000 0.00001 -0.00001 -0.00000 1.96262 A19 1.87536 -0.00000 0.00001 -0.00004 -0.00003 1.87533 A20 1.90549 -0.00000 0.00001 -0.00001 0.00000 1.90549 A21 1.97548 0.00001 0.00001 0.00002 0.00003 1.97550 A22 2.00426 -0.00000 -0.00001 -0.00002 -0.00003 2.00423 A23 2.00833 -0.00000 0.00001 0.00001 0.00001 2.00834 A24 2.11413 -0.00001 -0.00001 -0.00002 -0.00002 2.11411 A25 2.11313 -0.00001 0.00001 -0.00003 -0.00002 2.11311 A26 2.02372 0.00001 -0.00005 0.00006 0.00002 2.02373 A27 2.16536 -0.00001 0.00003 0.00001 0.00004 2.16540 A28 1.95343 0.00000 0.00003 -0.00002 0.00001 1.95344 A29 2.07618 0.00000 0.00002 -0.00004 -0.00002 2.07615 A30 2.09354 -0.00000 -0.00002 -0.00001 -0.00004 2.09351 A31 2.09789 0.00000 -0.00004 0.00002 -0.00002 2.09787 A32 2.08336 -0.00001 0.00003 -0.00003 -0.00000 2.08336 A33 2.10182 0.00000 0.00001 0.00001 0.00002 2.10184 A34 2.10730 0.00000 -0.00001 0.00003 0.00003 2.10733 A35 2.07542 0.00000 -0.00003 0.00001 -0.00002 2.07540 A36 2.08427 -0.00000 0.00004 -0.00004 0.00000 2.08427 A37 2.04367 0.00000 0.00004 -0.00002 0.00002 2.04370 A38 2.06037 -0.00000 -0.00002 -0.00002 -0.00003 2.06033 A39 2.16560 0.00000 -0.00002 0.00004 0.00002 2.16562 A40 2.11677 -0.00001 -0.00005 0.00000 -0.00004 2.11673 A41 2.05839 -0.00001 0.00001 -0.00001 -0.00000 2.05838 A42 2.11086 0.00000 -0.00003 0.00001 -0.00002 2.11084 A43 2.10973 0.00001 0.00002 0.00000 0.00002 2.10975 A44 2.19298 0.00001 -0.00000 -0.00001 -0.00002 2.19296 A45 2.02674 -0.00000 0.00001 0.00001 0.00002 2.02677 A46 2.12878 0.00001 0.00001 -0.00001 0.00000 2.12879 A47 1.92630 -0.00000 -0.00000 0.00003 0.00003 1.92633 A48 1.94694 -0.00000 -0.00003 0.00001 -0.00002 1.94693 A49 1.99238 -0.00000 0.00000 -0.00002 -0.00001 1.99236 A50 2.19514 -0.00000 0.00001 -0.00001 0.00000 2.19514 A51 2.09556 0.00001 -0.00002 0.00003 0.00001 2.09557 A52 1.93174 -0.00000 -0.00001 -0.00001 -0.00002 1.93172 A53 2.10232 0.00000 0.00001 0.00002 0.00003 2.10235 A54 2.24906 0.00000 0.00000 -0.00001 -0.00001 2.24905 A55 1.99706 0.00000 -0.00000 0.00002 0.00001 1.99708 A56 2.07826 0.00000 -0.00000 0.00001 0.00001 2.07827 A57 2.20781 -0.00001 0.00001 -0.00002 -0.00002 2.20779 A58 2.11818 -0.00001 0.00001 -0.00002 -0.00001 2.11817 A59 2.08792 0.00000 -0.00000 0.00001 0.00000 2.08792 A60 2.07709 0.00000 -0.00000 0.00001 0.00001 2.07710 A61 2.10748 -0.00000 0.00000 -0.00001 -0.00000 2.10747 A62 2.10255 0.00000 -0.00001 0.00002 0.00000 2.10255 A63 2.07310 -0.00000 0.00001 -0.00001 0.00000 2.07310 A64 2.08857 -0.00000 0.00001 -0.00002 -0.00001 2.08856 A65 2.09902 -0.00000 0.00001 -0.00001 -0.00000 2.09902 A66 2.09559 0.00001 -0.00002 0.00003 0.00001 2.09559 A67 2.09710 0.00001 -0.00002 0.00003 0.00001 2.09712 A68 2.09244 -0.00001 0.00001 -0.00002 -0.00001 2.09243 A69 2.09364 -0.00000 0.00001 -0.00001 -0.00000 2.09364 A70 2.08839 -0.00001 0.00002 -0.00003 -0.00001 2.08838 A71 2.09542 0.00001 -0.00002 0.00002 0.00000 2.09543 A72 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A73 2.10771 0.00000 -0.00001 0.00000 -0.00001 2.10771 A74 2.07999 0.00000 -0.00001 0.00001 0.00001 2.08000 A75 2.09548 -0.00000 0.00002 -0.00002 0.00000 2.09548 A76 3.14154 0.00000 -0.00006 0.00004 -0.00001 3.14153 A77 3.14197 -0.00004 0.00001 -0.00073 -0.00072 3.14125 D1 0.00641 0.00000 -0.00003 0.00013 0.00010 0.00650 D2 3.13208 0.00000 0.00001 0.00004 0.00004 3.13213 D3 -0.00743 -0.00000 0.00003 -0.00013 -0.00010 -0.00753 D4 3.12300 -0.00000 0.00002 -0.00004 -0.00002 3.12298 D5 -0.84950 0.00000 0.00023 0.00003 0.00026 -0.84924 D6 1.67917 -0.00000 0.00021 -0.00000 0.00021 1.67938 D7 2.90107 0.00001 0.00018 0.00006 0.00024 2.90131 D8 -0.00788 -0.00000 -0.00002 -0.00004 -0.00006 -0.00794 D9 3.13455 -0.00000 0.00001 -0.00004 -0.00003 3.13452 D10 0.00689 0.00001 0.00002 0.00009 0.00012 0.00700 D11 -3.13253 -0.00000 0.00002 -0.00007 -0.00005 -3.13258 D12 -0.00084 0.00000 0.00000 0.00009 0.00009 -0.00075 D13 3.11787 0.00000 -0.00022 0.00015 -0.00007 3.11780 D14 0.00551 -0.00000 0.00001 -0.00003 -0.00001 0.00550 D15 -3.13689 -0.00000 -0.00002 -0.00003 -0.00005 -3.13694 D16 -0.00405 -0.00001 -0.00001 -0.00012 -0.00013 -0.00418 D17 3.13547 0.00000 -0.00002 0.00004 0.00002 3.13550 D18 -3.11960 -0.00000 0.00024 -0.00019 0.00004 -3.11956 D19 0.01992 0.00000 0.00023 -0.00003 0.00020 0.02011 D20 -0.84102 -0.00000 -0.00021 -0.00010 -0.00031 -0.84133 D21 -2.99504 0.00000 -0.00021 -0.00010 -0.00032 -2.99535 D22 1.21528 -0.00000 -0.00021 -0.00012 -0.00034 1.21494 D23 2.27221 -0.00000 -0.00048 -0.00002 -0.00050 2.27171 D24 0.11819 -0.00000 -0.00049 -0.00002 -0.00051 0.11768 D25 -1.95468 -0.00000 -0.00049 -0.00004 -0.00053 -1.95521 D26 -0.00347 -0.00000 0.00002 -0.00009 -0.00006 -0.00353 D27 -3.13014 -0.00000 -0.00001 -0.00000 -0.00001 -3.13015 D28 -0.00251 -0.00000 -0.00000 -0.00002 -0.00002 -0.00253 D29 -3.13476 0.00000 -0.00002 -0.00000 -0.00002 -3.13478 D30 1.17754 -0.00000 -0.00002 0.00000 -0.00002 1.17752 D31 -1.30813 0.00000 -0.00000 0.00004 0.00004 -1.30810 D32 -2.61375 -0.00000 0.00002 -0.00001 0.00002 -2.61373 D33 -2.99439 -0.00000 -0.00002 0.00003 0.00001 -2.99438 D34 0.80312 0.00000 -0.00001 0.00007 0.00006 0.80318 D35 -0.50249 -0.00000 0.00002 0.00002 0.00004 -0.50245 D36 -0.89716 -0.00000 0.00000 -0.00001 -0.00001 -0.89717 D37 2.90035 0.00000 0.00002 0.00002 0.00004 2.90039 D38 1.59473 -0.00000 0.00005 -0.00002 0.00002 1.59475 D39 -0.03289 0.00000 -0.00004 0.00011 0.00008 -0.03282 D40 -2.58336 0.00000 -0.00006 0.00001 -0.00004 -2.58341 D41 2.44281 0.00000 -0.00005 0.00009 0.00004 2.44285 D42 -0.10766 -0.00000 -0.00006 -0.00001 -0.00008 -0.10774 D43 0.08112 -0.00000 0.00007 -0.00003 0.00004 0.08116 D44 2.67788 0.00000 0.00001 -0.00001 0.00001 2.67788 D45 -2.39946 -0.00001 0.00002 -0.00003 -0.00000 -2.39946 D46 0.19729 -0.00000 -0.00003 0.00000 -0.00003 0.19726 D47 -2.87530 -0.00000 0.00003 -0.00016 -0.00013 -2.87543 D48 0.28267 -0.00000 0.00003 -0.00015 -0.00012 0.28255 D49 -0.25459 -0.00000 0.00005 -0.00006 -0.00001 -0.25460 D50 2.90339 -0.00000 0.00005 -0.00005 -0.00000 2.90338 D51 2.30937 -0.00000 0.00007 -0.00018 -0.00011 2.30927 D52 -0.81584 -0.00000 0.00007 -0.00016 -0.00010 -0.81593 D53 0.02123 0.00000 -0.00005 0.00017 0.00011 0.02134 D54 3.06525 0.00000 -0.00001 0.00016 0.00016 3.06540 D55 -2.54973 0.00000 -0.00005 0.00004 -0.00000 -2.54974 D56 0.49428 0.00000 -0.00000 0.00004 0.00004 0.49432 D57 1.17593 -0.00000 -0.00008 0.00017 0.00008 1.17601 D58 -2.06324 -0.00000 -0.00004 0.00016 0.00012 -2.06312 D59 -0.23609 0.00000 -0.00010 0.00014 0.00005 -0.23604 D60 -2.57340 0.00000 -0.00006 0.00009 0.00003 -2.57337 D61 2.28108 0.00001 -0.00005 0.00002 -0.00004 2.28104 D62 -0.05624 0.00000 -0.00002 -0.00004 -0.00005 -0.05629 D63 3.12900 -0.00000 -0.00002 -0.00001 -0.00002 3.12897 D64 -0.20709 0.00000 0.00001 0.00000 0.00002 -0.20707 D65 -0.02915 -0.00000 -0.00001 -0.00002 -0.00003 -0.02919 D66 2.91795 0.00000 0.00002 -0.00001 0.00001 2.91795 D67 -2.84907 0.00000 -0.00009 0.00011 0.00002 -2.84905 D68 0.46134 -0.00000 -0.00014 0.00007 -0.00006 0.46127 D69 0.48345 -0.00000 -0.00012 0.00009 -0.00003 0.48343 D70 -2.48933 -0.00000 -0.00017 0.00006 -0.00011 -2.48944 D71 -0.25030 -0.00000 0.00017 -0.00013 0.00004 -0.25026 D72 2.71130 -0.00000 0.00023 -0.00010 0.00012 2.71142 D73 2.79343 0.00000 -0.00006 0.00005 -0.00001 2.79342 D74 -0.24765 0.00000 -0.00011 0.00006 -0.00005 -0.24769 D75 -0.05134 0.00000 -0.00017 -0.00007 -0.00024 -0.05158 D76 3.07348 -0.00000 -0.00013 -0.00016 -0.00030 3.07318 D77 1.28519 -0.00000 -0.00010 -0.00015 -0.00026 1.28493 D78 -1.87318 -0.00001 -0.00006 -0.00025 -0.00031 -1.87350 D79 -2.66897 0.00000 -0.00013 -0.00009 -0.00022 -2.66919 D80 0.45585 -0.00000 -0.00009 -0.00019 -0.00028 0.45557 D81 0.00729 0.00000 -0.00002 0.00011 0.00009 0.00738 D82 3.13872 0.00000 -0.00001 0.00010 0.00009 3.13882 D83 -3.12194 0.00000 -0.00001 0.00001 -0.00000 -3.12194 D84 0.00950 -0.00000 0.00000 0.00000 0.00000 0.00950 D85 -2.95199 -0.00000 0.00000 -0.00006 -0.00006 -2.95205 D86 0.19023 -0.00000 0.00002 -0.00008 -0.00007 0.19016 D87 0.20018 -0.00000 -0.00001 -0.00005 -0.00006 0.20012 D88 -2.94079 -0.00000 -0.00000 -0.00007 -0.00007 -2.94086 D89 -3.13196 -0.00000 0.00001 -0.00002 -0.00001 -3.13197 D90 0.02189 -0.00000 0.00002 -0.00003 -0.00001 0.02188 D91 0.00901 -0.00000 0.00000 -0.00000 0.00000 0.00902 D92 -3.12032 -0.00000 0.00001 -0.00001 0.00000 -3.12032 D93 3.13396 0.00000 -0.00001 0.00002 0.00001 3.13397 D94 -0.00644 0.00000 -0.00002 0.00002 0.00000 -0.00644 D95 -0.00703 0.00000 -0.00000 0.00000 0.00000 -0.00703 D96 3.13576 0.00000 -0.00001 0.00000 -0.00001 3.13575 D97 -0.00483 -0.00000 0.00000 -0.00001 -0.00001 -0.00484 D98 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00001 3.12470 D100 -0.01067 0.00000 -0.00000 0.00001 0.00000 -0.01066 D101 -0.00145 0.00000 -0.00000 0.00002 0.00002 -0.00143 D102 -3.13984 0.00000 -0.00001 0.00004 0.00003 -3.13981 D103 3.13394 0.00000 -0.00000 0.00001 0.00000 3.13395 D104 -0.00445 0.00000 -0.00000 0.00002 0.00002 -0.00443 D105 0.00340 -0.00000 0.00000 -0.00002 -0.00001 0.00339 D106 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D107 -3.14139 -0.00000 0.00001 -0.00003 -0.00003 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00002 -0.00002 -0.00162 D109 0.00090 0.00000 -0.00000 0.00001 0.00001 0.00090 D110 3.14129 0.00000 0.00001 0.00001 0.00001 3.14130 D111 -3.13888 -0.00000 0.00000 -0.00001 -0.00001 -3.13889 D112 0.00151 -0.00000 0.00001 -0.00001 0.00000 0.00151 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001416 0.000006 NO RMS Displacement 0.000331 0.000004 NO Predicted change in Energy=-3.005009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726899 5.241238 7.313369 2 9 0 -1.081727 8.017685 3.887338 3 9 0 3.941996 9.708223 4.064461 4 8 0 3.113691 5.632854 4.849424 5 1 0 3.281996 5.418499 3.910124 6 7 0 5.207234 7.486260 0.927428 7 7 0 4.349741 6.048924 2.434155 8 7 0 4.957564 7.083984 3.062023 9 7 0 2.067029 7.504705 8.473787 10 7 0 -0.540545 9.410952 15.373863 11 6 0 4.523587 6.339167 1.157275 12 6 0 5.457748 7.928174 2.149174 13 6 0 4.960734 7.154118 4.513273 14 6 0 3.562427 6.916639 5.053780 15 6 0 2.450191 8.030651 4.955608 16 6 0 1.092184 7.559853 4.617224 17 6 0 0.152800 8.435920 4.211691 18 6 0 0.395432 9.854521 4.354571 19 6 0 1.685154 10.264537 4.333662 20 6 0 2.693412 9.394753 4.472464 21 6 0 3.119273 7.538048 6.306889 22 6 0 2.338024 6.871806 7.369112 23 6 0 1.066670 5.465508 8.879374 24 6 0 1.345858 6.720224 9.346008 25 6 0 0.942423 7.281815 10.649933 26 6 0 0.409777 6.470409 11.659688 27 6 0 0.024671 7.012862 12.875009 28 6 0 0.174604 8.386439 13.099254 29 6 0 0.712287 9.206927 12.101578 30 6 0 1.091795 8.653204 10.888967 31 6 0 -0.220726 8.953041 14.357247 32 1 0 4.144280 5.700106 0.373275 33 1 0 5.983555 8.832987 2.414274 34 1 0 0.855898 6.508267 4.712979 35 1 0 -0.443107 10.492185 4.629667 36 1 0 3.765258 8.310174 6.711921 37 1 0 0.508540 4.673549 9.356776 38 1 0 0.302051 5.402338 11.507175 39 1 0 -0.385438 6.377402 13.651475 40 1 0 0.829071 10.270222 12.277462 41 1 0 1.508577 9.282397 10.111810 42 1 0 5.360430 8.120281 4.807120 43 1 0 5.603679 6.364151 4.909313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228262 0.000000 3 F 5.951135 5.303497 0.000000 4 O 2.854396 4.920829 4.232125 0.000000 5 H 3.745907 5.079209 4.342943 0.978038 0.000000 6 N 7.611379 6.970976 4.047088 4.816647 4.108364 7 N 5.598069 5.957231 4.026738 2.744897 1.927693 8 N 5.648615 6.166521 2.987121 2.949652 2.510109 9 N 2.566231 5.586889 5.273817 4.211334 5.162889 10 N 9.354110 11.583365 12.168981 11.763982 12.726696 11 C 6.850138 6.456795 4.487819 4.014803 3.157112 12 C 6.914316 6.767124 3.022318 4.249053 3.759430 13 C 4.685865 6.135868 2.786164 2.416363 2.488839 14 C 3.358850 4.913355 2.985927 1.375220 1.905522 15 C 3.723306 3.689961 2.415341 2.490168 2.933986 16 C 3.612207 2.338425 3.611436 2.802451 3.143352 17 C 4.722731 1.343199 3.999804 4.126834 4.357481 18 C 5.640006 2.402971 3.561416 5.045422 5.311128 19 C 5.840712 3.592099 2.339934 4.874342 5.119899 20 C 5.124116 4.060832 1.350442 3.804026 4.058725 21 C 2.868282 4.871620 3.227230 2.398750 3.203662 22 C 1.742220 5.013031 4.640981 2.912986 3.868822 23 C 1.714226 6.004135 7.032177 4.523140 5.440893 24 C 2.542482 6.113400 6.600212 4.952462 5.915399 25 C 3.988987 7.097280 7.632387 6.409320 7.373641 26 C 4.704908 8.063999 8.980394 7.375117 8.331380 27 C 6.080138 9.111094 10.011801 8.709563 9.670642 28 C 6.765972 9.304502 9.877643 9.180423 10.144193 29 C 6.299451 8.491557 8.676265 8.434126 9.383790 30 C 4.982948 7.358730 7.470649 7.048877 7.997784 31 C 8.196764 10.546811 11.128342 10.608519 11.571708 32 H 7.363368 6.710510 5.452593 4.593751 3.651320 33 H 7.417608 7.263115 2.767150 4.940337 4.603772 34 H 3.020933 2.591219 4.492693 2.425405 2.778150 35 H 6.283600 2.661210 4.490343 6.025961 6.335331 36 H 3.732963 5.617569 2.999137 3.325880 4.055292 37 H 2.445851 6.605070 8.071255 5.293704 6.157355 38 H 4.432172 8.174154 9.337228 7.230775 8.160607 39 H 6.776756 9.925408 11.033217 9.501282 10.452917 40 H 7.123131 8.894901 8.801110 9.049886 9.978397 41 H 4.920355 6.859535 6.532479 6.602141 7.519018 42 H 5.269983 6.508296 2.255007 3.352152 3.524786 43 H 4.697855 6.962274 3.828548 2.595848 2.698676 6 7 8 9 10 6 N 0.000000 7 N 2.251989 0.000000 8 N 2.186472 1.354628 0.000000 9 N 8.173663 6.618703 6.149747 0.000000 10 N 15.666553 14.235665 13.683033 7.618679 0.000000 11 C 1.355000 1.320941 2.090730 7.805415 15.401060 12 C 1.323143 2.200108 1.340200 7.188674 14.596937 13 C 3.609621 2.432590 1.452947 4.917531 12.381833 14 C 4.478463 2.869708 2.437520 3.778689 11.382447 15 C 4.911607 3.727366 3.281580 3.577850 10.926562 16 C 5.527535 4.202425 4.193599 3.978246 11.036197 17 C 6.102093 5.145065 5.122034 4.764126 11.226108 18 C 6.364543 5.814390 5.491777 5.028301 11.067863 19 C 5.632610 5.336623 4.737262 4.990304 11.294617 20 C 4.746465 4.253552 3.529219 4.469364 11.370982 21 C 5.770690 4.327772 3.756946 2.409102 9.955503 22 C 7.078504 5.392396 5.045595 1.301655 8.877469 23 C 9.190275 7.256705 7.183320 2.307281 7.767114 24 C 9.293520 7.566219 7.257080 1.377050 6.865389 25 C 10.618735 8.979357 8.587018 2.459681 5.389613 26 C 11.799532 10.040489 9.745701 3.737140 4.831666 27 C 13.031798 11.342259 10.983314 4.876873 3.509213 28 C 13.201933 11.689315 11.194601 5.074808 2.595171 29 C 12.166630 10.801071 10.209938 4.230101 3.509852 30 C 10.841165 9.427637 8.869480 2.846617 4.832494 31 C 14.559335 13.095159 12.565434 6.476619 1.159946 32 H 2.151116 2.100266 3.131440 8.555106 16.147309 33 H 2.151060 3.228119 2.128673 7.336294 14.520636 34 H 5.849871 4.196542 4.458786 4.074728 11.136880 35 H 7.393816 6.894507 6.575758 5.477507 10.798903 36 H 6.018180 4.873823 4.030743 2.576225 9.735548 37 H 10.052014 8.035494 8.076381 3.350225 7.729741 38 H 11.846290 9.955981 9.788888 4.091031 5.632960 39 H 13.943060 12.180233 11.882063 5.838995 3.491862 40 H 12.479665 11.274093 10.588716 4.862980 3.493120 41 H 10.062755 8.801928 8.150339 2.480962 5.648418 42 H 3.934141 3.308017 2.069197 4.966877 12.171417 43 H 4.155924 2.792515 2.085211 5.149197 12.511646 11 12 13 14 15 11 C 0.000000 12 C 2.093194 0.000000 13 C 3.481086 2.536760 0.000000 14 C 4.054633 3.612780 1.517829 0.000000 15 C 4.646227 4.114849 2.695700 1.577254 0.000000 16 C 5.023530 5.028428 3.891157 2.589674 1.476597 17 C 5.729713 5.714391 4.984997 3.826603 2.448604 18 C 6.294607 5.848217 5.306538 4.376060 2.812434 19 C 5.792639 4.946014 4.520662 3.905271 2.441791 20 C 4.865863 3.897447 3.187924 2.689640 1.467432 21 C 5.470643 4.786154 2.599123 1.467249 1.586281 22 C 6.606611 6.172224 3.887689 2.619530 2.679646 23 C 8.505549 8.404873 6.089169 4.792678 4.887742 24 C 8.791957 8.376229 6.050696 4.834768 4.713001 25 C 10.189400 9.647220 7.336330 6.189888 5.937967 26 C 11.280130 10.865403 8.499995 7.333236 7.179298 27 C 12.569781 12.058179 9.710989 8.584673 8.344816 28 C 12.873066 12.166589 9.906802 8.852532 8.463087 29 C 11.938502 11.099774 8.935643 7.939785 7.447740 30 C 10.575339 9.796490 7.606933 6.570320 6.118624 31 C 14.268150 13.503054 11.268872 10.247619 9.817098 32 H 1.080245 3.137403 4.463219 4.870896 5.412869 33 H 3.151300 1.079555 2.875859 4.062172 4.425696 34 H 5.111121 5.455846 4.160130 2.758299 2.217722 35 H 7.346640 6.895440 6.352774 5.385973 3.812684 36 H 5.942560 4.881507 2.756752 2.175434 2.211825 37 H 9.280447 9.329351 7.030987 5.733538 5.866039 38 H 11.216926 10.978763 8.584097 7.387115 7.378723 39 H 13.424046 12.994255 10.615629 9.476116 9.294736 40 H 12.359661 11.379459 9.330776 8.420175 7.826446 41 H 9.896291 8.990743 6.913073 5.949688 5.388870 42 H 4.146570 2.666656 1.086083 2.177708 2.915403 43 H 3.904486 3.175820 1.092829 2.119628 3.567051 16 17 18 19 20 16 C 0.000000 17 C 1.346994 0.000000 18 C 2.412457 1.446275 0.000000 19 C 2.783403 2.388896 1.353489 0.000000 20 C 2.439619 2.728015 2.346486 1.338796 0.000000 21 C 2.639041 3.741122 4.073929 3.658423 2.644584 22 C 3.098131 4.146199 4.664516 4.599002 3.857736 23 C 4.748985 5.607653 6.339388 6.639028 6.124223 24 C 4.809441 5.543303 5.970056 6.148242 5.720177 25 C 6.040970 6.588355 6.822727 7.024497 6.759555 26 C 7.158831 7.707265 8.050910 8.348212 8.088446 27 C 8.344447 8.780353 8.989458 9.288983 9.132269 28 C 8.571466 8.887728 8.869809 9.090908 9.043373 29 C 7.672857 7.947188 7.780482 7.899717 7.884384 30 C 6.366332 6.746476 6.680301 6.776466 6.654816 31 C 9.926367 10.165591 10.062099 10.287111 10.314855 32 H 5.548428 6.176571 6.867586 6.524262 5.706030 33 H 5.513562 6.114415 6.002949 4.920329 3.921322 34 H 1.082051 2.112223 3.396749 3.865373 3.430175 35 H 3.309961 2.181292 1.088779 2.160773 3.326683 36 H 3.477940 4.395090 4.392930 3.715169 2.709305 37 H 5.579852 6.383877 7.202591 7.607578 7.135820 38 H 7.262961 7.902467 8.425580 8.775718 8.434757 39 H 9.230344 9.676607 9.956532 10.306251 10.140905 40 H 8.129857 8.299317 7.945631 7.989798 8.072187 41 H 5.773302 6.112778 5.891708 5.863682 5.763564 42 H 4.309068 5.251055 5.278598 4.281314 2.974771 43 H 4.676389 5.872903 6.294145 5.558707 4.224339 21 22 23 24 25 21 C 0.000000 22 C 1.477344 0.000000 23 C 3.889252 2.423820 0.000000 24 C 3.612489 2.217090 1.367482 0.000000 25 C 4.864809 3.588816 2.539545 1.475929 0.000000 26 C 6.093741 4.721048 3.028445 2.508340 1.400605 27 C 7.279600 5.973810 4.409668 3.779553 2.421893 28 C 7.451648 6.309439 5.209127 4.270242 2.794443 29 C 6.492855 5.521961 4.950395 3.765405 2.422043 30 C 5.133194 4.137130 3.768356 2.486299 1.400056 31 C 8.829839 7.727404 6.620224 5.705451 4.229667 32 H 6.295749 7.319643 9.048781 9.454192 10.879494 33 H 5.003342 6.456512 8.792792 8.603542 9.779838 34 H 2.953619 3.063315 4.300072 4.663684 5.987762 35 H 4.922454 5.324133 6.753290 6.298568 6.962024 36 H 1.085138 2.130211 4.480218 3.914058 4.953167 37 H 4.931845 3.482837 1.080102 2.211357 2.943393 38 H 6.288161 4.840257 2.737511 2.738065 2.162724 39 H 8.220282 6.865112 5.070810 4.653167 3.404472 40 H 6.953959 6.157766 5.889715 4.632815 3.404743 41 H 4.484921 3.744506 4.035198 2.679115 2.147658 42 H 2.758820 4.154207 6.485943 6.219200 7.372943 43 H 3.082780 4.119810 6.095359 6.159553 7.451452 26 27 28 29 30 26 C 0.000000 27 C 1.385485 0.000000 28 C 2.408075 1.399814 0.000000 29 C 2.788425 2.425888 1.399164 0.000000 30 C 2.413245 2.788160 2.407856 1.386023 0.000000 31 C 3.719922 2.453883 1.435225 2.454182 3.720427 32 H 11.913144 13.228298 13.598722 12.713358 11.340998 33 H 11.051084 12.175719 12.170132 11.034943 9.786831 34 H 6.961123 8.219751 8.620981 7.867325 6.542113 35 H 8.143911 8.961595 8.749266 7.669178 6.701986 36 H 6.254949 7.325208 7.327799 6.258851 4.971196 37 H 2.922646 4.252585 5.282348 5.303487 4.304120 38 H 1.084270 2.131127 3.384645 3.872533 3.402060 39 H 2.146679 1.083927 2.157504 3.407843 3.872072 40 H 3.872471 3.408008 2.156921 1.084053 2.147485 41 H 3.392722 3.871438 3.392204 2.144517 1.083312 42 H 8.613288 9.735889 9.783819 8.717520 7.449438 43 H 8.517950 9.746716 10.031931 9.150726 7.832824 31 32 33 34 35 31 C 0.000000 32 H 15.006210 0.000000 33 H 13.458905 4.166960 0.000000 34 H 10.007395 5.504508 6.081219 0.000000 35 H 9.851103 7.881942 6.997348 4.191176 0.000000 36 H 8.645945 6.865460 4.864560 3.963207 5.177576 37 H 6.621978 9.745549 9.771134 5.005168 7.556965 38 H 4.582980 11.781982 11.257428 6.905861 8.588476 39 H 2.675661 14.045913 13.147952 9.025229 9.916037 40 H 2.676293 13.175213 11.221267 8.448340 7.756061 41 H 4.595944 10.706017 8.915125 6.104848 5.943615 42 H 11.092688 5.195695 2.573314 4.785213 6.272038 43 H 11.396908 4.811075 3.530535 4.754024 7.326834 36 37 38 39 40 36 H 0.000000 37 H 5.552163 0.000000 38 H 6.591189 2.279909 0.000000 39 H 8.313922 4.706033 2.453857 0.000000 40 H 6.590769 6.321068 4.956551 4.303137 0.000000 41 H 4.194887 4.776152 4.296231 4.955352 2.475395 42 H 2.491766 7.491340 8.824123 10.689960 8.997860 43 H 3.227412 6.971263 8.518458 10.596938 9.609574 41 42 43 41 H 0.000000 42 H 6.657854 0.000000 43 H 7.235468 1.775840 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258553 0.0643690 0.0619597 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8571021860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8229547029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000205 0.000088 -0.000072 Rot= 1.000000 -0.000002 -0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1234 249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3200 1150. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452004 A.U. after 6 cycles NFock= 6 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 -0.000005414 -0.000009149 0.000004450 2 9 0.000001549 -0.000003163 0.000000476 3 9 0.000001279 -0.000004164 0.000000525 4 8 0.000001455 -0.000016958 -0.000024187 5 1 -0.000000925 0.000006706 0.000021134 6 7 0.000010555 0.000022742 -0.000021764 7 7 -0.000004222 -0.000008090 0.000011197 8 7 -0.000005809 0.000001519 -0.000023474 9 7 0.000002460 0.000006526 0.000005918 10 7 0.000001770 0.000004008 0.000012065 11 6 0.000001373 -0.000001621 0.000029652 12 6 -0.000001835 -0.000002112 0.000002820 13 6 0.000004159 0.000003073 -0.000004376 14 6 -0.000007173 0.000020962 0.000005121 15 6 0.000008013 -0.000008878 -0.000027667 16 6 0.000001939 0.000012049 0.000003584 17 6 -0.000008922 -0.000006309 -0.000001750 18 6 -0.000008974 -0.000003218 0.000003370 19 6 0.000007982 0.000019378 -0.000009612 20 6 -0.000005643 -0.000015432 0.000014633 21 6 0.000008785 -0.000006058 0.000019286 22 6 0.000003352 0.000004944 -0.000006773 23 6 0.000003579 -0.000003336 -0.000004618 24 6 -0.000000414 -0.000002582 0.000000947 25 6 0.000000337 0.000002255 -0.000001904 26 6 0.000000545 -0.000010213 -0.000004405 27 6 -0.000004423 -0.000002320 0.000013869 28 6 0.000005234 -0.000003915 -0.000001832 29 6 0.000000892 0.000013092 0.000003231 30 6 0.000000245 -0.000003863 -0.000000964 31 6 -0.000008019 -0.000011090 -0.000016930 32 1 0.000001413 0.000003214 0.000004010 33 1 -0.000001895 -0.000000830 0.000003192 34 1 0.000002828 0.000000195 -0.000002200 35 1 -0.000000270 -0.000004113 0.000001746 36 1 -0.000004051 0.000000051 -0.000004121 37 1 0.000003838 0.000001013 -0.000002894 38 1 0.000000211 0.000003878 0.000002259 39 1 0.000002363 -0.000001466 -0.000004121 40 1 -0.000001053 -0.000004615 -0.000001973 41 1 -0.000002786 0.000000208 0.000002396 42 1 -0.000000163 0.000001046 0.000000641 43 1 -0.000004165 0.000006634 -0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029652 RMS 0.000008546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022072 RMS 0.000005114 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= -2.27D-08 DEPred=-3.01D-08 R= 7.54D-01 Trust test= 7.54D-01 RLast= 1.61D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00271 0.00966 0.01066 0.01100 Eigenvalues --- 0.01194 0.01452 0.01514 0.01675 0.01788 Eigenvalues --- 0.01817 0.01841 0.01916 0.02041 0.02098 Eigenvalues --- 0.02100 0.02150 0.02153 0.02159 0.02187 Eigenvalues --- 0.02188 0.02211 0.02215 0.02217 0.02270 Eigenvalues --- 0.02368 0.02387 0.02424 0.02477 0.02520 Eigenvalues --- 0.02621 0.02891 0.02996 0.03544 0.04150 Eigenvalues --- 0.04683 0.05286 0.05769 0.06316 0.06717 Eigenvalues --- 0.07689 0.08579 0.09168 0.09778 0.12040 Eigenvalues --- 0.12926 0.15415 0.15870 0.15963 0.15989 Eigenvalues --- 0.16000 0.16000 0.16004 0.16019 0.16077 Eigenvalues --- 0.16640 0.17158 0.18003 0.20289 0.20957 Eigenvalues --- 0.21999 0.22597 0.22748 0.22968 0.23404 Eigenvalues --- 0.23816 0.23963 0.24197 0.24652 0.24882 Eigenvalues --- 0.24981 0.25002 0.25332 0.25835 0.26495 Eigenvalues --- 0.28337 0.30077 0.30681 0.31138 0.32520 Eigenvalues --- 0.33182 0.33410 0.34415 0.34947 0.35028 Eigenvalues --- 0.35059 0.35101 0.35249 0.35348 0.35396 Eigenvalues --- 0.35429 0.35434 0.35580 0.35706 0.35747 Eigenvalues --- 0.35927 0.35978 0.36529 0.40248 0.40417 Eigenvalues --- 0.41950 0.42559 0.44807 0.45857 0.46387 Eigenvalues --- 0.46661 0.47724 0.47988 0.48827 0.49846 Eigenvalues --- 0.50199 0.50793 0.51234 0.52235 0.54176 Eigenvalues --- 0.55209 0.55993 0.57363 0.57759 0.60205 Eigenvalues --- 0.64093 0.69480 1.28624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.28035054D-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: 1.35741 -0.22693 -0.27949 0.14902 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019469 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 3.29232 0.00001 0.00001 0.00001 0.00002 3.29234 R2 3.23942 -0.00001 -0.00000 -0.00001 -0.00001 3.23940 R3 2.53828 -0.00000 -0.00002 0.00001 -0.00001 2.53827 R4 2.55197 0.00000 0.00002 -0.00001 0.00001 2.55197 R5 1.84822 -0.00002 -0.00001 -0.00002 -0.00003 1.84819 R6 2.59879 0.00001 0.00000 0.00001 0.00002 2.59881 R7 2.56058 0.00002 0.00001 0.00002 0.00003 2.56061 R8 2.50038 -0.00000 0.00000 -0.00000 -0.00000 2.50038 R9 2.55988 -0.00002 0.00001 -0.00002 -0.00001 2.55987 R10 2.49622 -0.00001 -0.00000 -0.00001 -0.00001 2.49620 R11 2.53261 -0.00000 0.00000 -0.00001 -0.00000 2.53261 R12 2.74567 -0.00001 0.00001 -0.00002 -0.00001 2.74566 R13 2.45977 0.00001 0.00000 0.00001 0.00001 2.45978 R14 2.60225 0.00000 0.00001 0.00000 0.00001 2.60226 R15 2.19198 0.00001 0.00000 0.00000 0.00001 2.19199 R16 2.04137 -0.00000 -0.00000 -0.00000 -0.00001 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86828 -0.00000 0.00003 -0.00002 0.00001 2.86829 R19 2.05240 -0.00000 -0.00000 0.00000 -0.00000 2.05240 R20 2.06515 -0.00001 -0.00001 -0.00000 -0.00002 2.06513 R21 2.98058 -0.00001 -0.00004 -0.00005 -0.00009 2.98049 R22 2.77270 -0.00000 -0.00000 -0.00000 -0.00000 2.77269 R23 2.79036 -0.00001 -0.00001 0.00000 -0.00000 2.79036 R24 2.77305 -0.00001 -0.00001 -0.00001 -0.00003 2.77302 R25 2.99764 0.00001 0.00003 0.00005 0.00008 2.99771 R26 2.54545 -0.00000 0.00000 -0.00001 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73306 0.00000 0.00001 0.00001 0.00002 2.73308 R29 2.55772 0.00001 0.00000 0.00001 0.00001 2.55773 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52996 0.00001 -0.00001 0.00001 0.00001 2.52996 R32 2.79178 -0.00000 0.00000 -0.00001 -0.00001 2.79177 R33 2.05061 -0.00000 -0.00001 -0.00000 -0.00001 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04110 -0.00000 -0.00001 -0.00000 -0.00001 2.04109 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64676 0.00000 0.00001 0.00000 0.00001 2.64677 R38 2.64572 0.00000 0.00001 -0.00000 0.00001 2.64573 R39 2.61819 0.00000 -0.00001 0.00001 0.00000 2.61819 R40 2.04897 -0.00001 -0.00001 -0.00000 -0.00001 2.04896 R41 2.64526 0.00000 0.00001 -0.00000 0.00001 2.64527 R42 2.04833 -0.00000 -0.00000 -0.00000 -0.00001 2.04832 R43 2.64404 0.00000 0.00001 0.00000 0.00001 2.64405 R44 2.71218 -0.00000 -0.00001 -0.00000 -0.00001 2.71217 R45 2.61920 0.00000 -0.00001 0.00001 -0.00001 2.61920 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00001 2.04856 R47 2.04716 -0.00000 -0.00001 -0.00000 -0.00001 2.04716 A1 1.55422 -0.00000 0.00001 -0.00000 0.00001 1.55423 A2 1.86623 -0.00000 -0.00001 -0.00000 -0.00002 1.86622 A3 1.79429 -0.00002 0.00002 -0.00003 -0.00002 1.79427 A4 1.79373 -0.00002 0.00003 -0.00005 -0.00003 1.79371 A5 1.91034 0.00002 -0.00002 0.00005 0.00003 1.91037 A6 2.09534 -0.00002 0.00000 -0.00004 -0.00004 2.09530 A7 2.27722 0.00000 0.00002 -0.00001 0.00001 2.27722 A8 1.94936 -0.00000 -0.00000 -0.00000 -0.00000 1.94935 A9 2.00026 0.00002 -0.00002 0.00005 0.00003 2.00028 A10 2.15900 -0.00001 0.00002 -0.00002 -0.00000 2.15900 A11 2.12393 -0.00001 0.00000 -0.00003 -0.00002 2.12390 A12 1.92612 0.00000 0.00000 -0.00001 -0.00001 1.92611 A13 2.21291 0.00000 0.00002 0.00001 0.00003 2.21294 A14 2.14416 -0.00000 -0.00002 -0.00000 -0.00002 2.14413 A15 1.92424 -0.00001 0.00002 -0.00005 -0.00003 1.92420 A16 1.89018 0.00001 0.00001 0.00001 0.00002 1.89020 A17 1.90537 0.00000 0.00001 0.00000 0.00001 1.90538 A18 1.96262 0.00000 -0.00001 0.00001 0.00000 1.96262 A19 1.87533 0.00000 -0.00002 0.00002 -0.00000 1.87533 A20 1.90549 -0.00000 -0.00001 0.00001 0.00000 1.90550 A21 1.97550 0.00000 0.00001 -0.00000 0.00001 1.97551 A22 2.00423 0.00001 -0.00001 0.00002 0.00001 2.00424 A23 2.00834 0.00000 0.00000 0.00000 0.00000 2.00835 A24 2.11411 -0.00001 -0.00001 -0.00003 -0.00004 2.11406 A25 2.11311 -0.00000 -0.00001 -0.00001 -0.00002 2.11309 A26 2.02373 0.00001 0.00002 0.00005 0.00007 2.02380 A27 2.16540 -0.00001 0.00001 -0.00000 0.00001 2.16540 A28 1.95344 0.00000 -0.00000 -0.00001 -0.00001 1.95343 A29 2.07615 0.00000 -0.00001 -0.00001 -0.00003 2.07613 A30 2.09351 -0.00000 -0.00001 -0.00002 -0.00004 2.09347 A31 2.09787 0.00000 0.00001 0.00001 0.00001 2.09788 A32 2.08336 -0.00000 -0.00001 -0.00001 -0.00002 2.08334 A33 2.10184 -0.00000 0.00001 0.00000 0.00001 2.10184 A34 2.10733 -0.00000 0.00002 0.00000 0.00002 2.10734 A35 2.07540 0.00000 -0.00000 0.00001 0.00001 2.07541 A36 2.08427 -0.00000 -0.00001 -0.00000 -0.00002 2.08425 A37 2.04370 0.00000 -0.00000 -0.00000 -0.00000 2.04369 A38 2.06033 -0.00000 -0.00001 0.00000 -0.00001 2.06032 A39 2.16562 0.00000 0.00002 0.00000 0.00002 2.16564 A40 2.11673 -0.00001 -0.00000 -0.00001 -0.00001 2.11672 A41 2.05838 -0.00001 -0.00000 -0.00002 -0.00002 2.05837 A42 2.11084 0.00000 0.00000 0.00000 0.00000 2.11084 A43 2.10975 0.00001 0.00000 0.00001 0.00001 2.10976 A44 2.19296 0.00001 -0.00001 0.00001 0.00000 2.19296 A45 2.02677 -0.00000 0.00001 0.00000 0.00001 2.02678 A46 2.12879 0.00001 -0.00000 0.00001 0.00001 2.12879 A47 1.92633 -0.00001 0.00002 -0.00001 0.00000 1.92633 A48 1.94693 -0.00000 0.00000 0.00001 0.00001 1.94693 A49 1.99236 0.00000 -0.00001 -0.00000 -0.00001 1.99236 A50 2.19514 -0.00000 -0.00000 0.00000 -0.00000 2.19514 A51 2.09557 0.00000 0.00001 -0.00000 0.00001 2.09558 A52 1.93172 0.00000 -0.00001 0.00001 0.00000 1.93172 A53 2.10235 -0.00000 0.00001 -0.00001 0.00000 2.10235 A54 2.24905 -0.00000 -0.00001 0.00000 -0.00000 2.24905 A55 1.99708 0.00000 0.00001 -0.00000 0.00001 1.99708 A56 2.07827 0.00000 0.00000 -0.00000 0.00000 2.07827 A57 2.20779 -0.00000 -0.00001 0.00000 -0.00001 2.20779 A58 2.11817 -0.00000 -0.00001 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0.00005 -0.00002 -3.11958 D19 0.02011 0.00000 0.00001 0.00000 0.00001 0.02013 D20 -0.84133 0.00000 -0.00010 0.00003 -0.00007 -0.84140 D21 -2.99535 0.00000 -0.00011 0.00004 -0.00007 -2.99542 D22 1.21494 -0.00000 -0.00011 0.00002 -0.00009 1.21485 D23 2.27171 0.00000 -0.00009 0.00003 -0.00005 2.27166 D24 0.11768 0.00000 -0.00010 0.00005 -0.00005 0.11763 D25 -1.95521 -0.00000 -0.00010 0.00003 -0.00007 -1.95528 D26 -0.00353 -0.00000 -0.00005 0.00006 0.00001 -0.00352 D27 -3.13015 -0.00000 -0.00001 0.00002 0.00001 -3.13014 D28 -0.00253 0.00000 -0.00001 0.00003 0.00002 -0.00251 D29 -3.13478 0.00000 0.00000 -0.00001 -0.00001 -3.13480 D30 1.17752 -0.00000 -0.00002 -0.00001 -0.00003 1.17750 D31 -1.30810 -0.00000 0.00000 -0.00000 0.00000 -1.30810 D32 -2.61373 -0.00000 -0.00001 -0.00002 -0.00004 -2.61377 D33 -2.99438 -0.00000 -0.00000 -0.00002 -0.00002 -2.99441 D34 0.80318 0.00000 0.00002 -0.00002 0.00000 0.80319 D35 -0.50245 -0.00000 0.00000 -0.00004 -0.00003 -0.50249 D36 -0.89717 -0.00000 -0.00003 0.00001 -0.00002 -0.89720 D37 2.90039 0.00000 -0.00001 0.00001 0.00001 2.90040 D38 1.59475 -0.00000 -0.00002 -0.00001 -0.00003 1.59472 D39 -0.03282 0.00000 0.00005 0.00004 0.00009 -0.03273 D40 -2.58341 0.00000 -0.00000 -0.00003 -0.00003 -2.58344 D41 2.44285 -0.00000 0.00003 0.00003 0.00006 2.44291 D42 -0.10774 -0.00000 -0.00002 -0.00005 -0.00006 -0.10781 D43 0.08116 -0.00000 -0.00000 -0.00005 -0.00005 0.08111 D44 2.67788 -0.00000 0.00000 -0.00001 -0.00000 2.67788 D45 -2.39946 -0.00000 -0.00001 -0.00003 -0.00004 -2.39950 D46 0.19726 -0.00000 -0.00000 0.00001 0.00000 0.19726 D47 -2.87543 0.00000 -0.00007 -0.00011 -0.00018 -2.87561 D48 0.28255 0.00000 -0.00006 -0.00013 -0.00019 0.28236 D49 -0.25460 0.00000 -0.00002 -0.00005 -0.00007 -0.25467 D50 2.90338 -0.00000 -0.00001 -0.00007 -0.00008 2.90330 D51 2.30927 -0.00000 -0.00007 -0.00012 -0.00020 2.30907 D52 -0.81593 -0.00000 -0.00006 -0.00014 -0.00021 -0.81614 D53 0.02134 0.00000 0.00005 0.00021 0.00026 0.02161 D54 3.06540 0.00000 0.00008 0.00010 0.00018 3.06558 D55 -2.54974 -0.00000 -0.00000 0.00012 0.00012 -2.54962 D56 0.49432 -0.00000 0.00002 0.00001 0.00003 0.49436 D57 1.17601 -0.00000 0.00005 0.00020 0.00025 1.17626 D58 -2.06312 -0.00000 0.00007 0.00009 0.00016 -2.06295 D59 -0.23604 0.00000 0.00005 0.00008 0.00013 -0.23592 D60 -2.57337 0.00000 0.00003 0.00007 0.00011 -2.57326 D61 2.28104 0.00000 -0.00000 -0.00000 -0.00000 2.28104 D62 -0.05629 0.00000 -0.00002 -0.00000 -0.00003 -0.05631 D63 3.12897 -0.00000 -0.00001 -0.00000 -0.00001 3.12896 D64 -0.20707 0.00000 -0.00000 0.00004 0.00004 -0.20704 D65 -0.02919 0.00000 -0.00001 0.00002 0.00000 -0.02919 D66 2.91795 0.00000 -0.00001 0.00006 0.00005 2.91800 D67 -2.84905 0.00000 0.00004 0.00005 0.00008 -2.84897 D68 0.46127 0.00000 0.00001 0.00004 0.00005 0.46133 D69 0.48343 -0.00000 0.00003 0.00000 0.00003 0.48346 D70 -2.48944 0.00000 0.00001 -0.00000 0.00001 -2.48943 D71 -0.25026 -0.00000 -0.00004 -0.00004 -0.00008 -0.25033 D72 2.71142 -0.00000 -0.00002 -0.00003 -0.00005 2.71137 D73 2.79342 0.00000 0.00003 -0.00009 -0.00005 2.79337 D74 -0.24769 0.00000 0.00001 0.00003 0.00004 -0.24766 D75 -0.05158 0.00000 -0.00005 -0.00010 -0.00015 -0.05173 D76 3.07318 0.00000 -0.00009 -0.00006 -0.00015 3.07303 D77 1.28493 -0.00000 -0.00009 -0.00013 -0.00021 1.28472 D78 -1.87350 -0.00000 -0.00012 -0.00009 -0.00022 -1.87371 D79 -2.66919 -0.00000 -0.00006 -0.00013 -0.00020 -2.66938 D80 0.45557 -0.00000 -0.00010 -0.00010 -0.00020 0.45537 D81 0.00738 -0.00000 0.00006 -0.00010 -0.00004 0.00734 D82 3.13882 -0.00000 0.00005 -0.00005 -0.00001 3.13881 D83 -3.12194 -0.00000 0.00001 -0.00003 -0.00002 -3.12196 D84 0.00950 -0.00000 0.00000 0.00002 0.00002 0.00951 D85 -2.95205 -0.00000 -0.00003 -0.00003 -0.00006 -2.95211 D86 0.19016 -0.00000 -0.00004 -0.00003 -0.00007 0.19009 D87 0.20012 -0.00000 -0.00002 -0.00007 -0.00009 0.20003 D88 -2.94086 -0.00000 -0.00003 -0.00008 -0.00010 -2.94096 D89 -3.13197 -0.00000 -0.00001 -0.00001 -0.00002 -3.13199 D90 0.02188 -0.00000 -0.00001 -0.00002 -0.00003 0.02186 D91 0.00902 -0.00000 -0.00000 -0.00001 -0.00001 0.00901 D92 -3.12032 -0.00000 -0.00000 -0.00002 -0.00002 -3.12034 D93 3.13397 0.00000 0.00001 0.00001 0.00002 3.13399 D94 -0.00644 0.00000 0.00001 0.00002 0.00003 -0.00642 D95 -0.00703 0.00000 0.00000 0.00001 0.00001 -0.00702 D96 3.13575 0.00000 0.00000 0.00002 0.00002 3.13576 D97 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D99 3.12470 0.00000 0.00000 0.00001 0.00001 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00001 -0.01066 D101 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13981 -0.00000 0.00000 -0.00001 -0.00000 -3.13982 D103 3.13395 0.00000 0.00000 0.00001 0.00001 3.13395 D104 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D105 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00338 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00001 -3.14000 D107 -3.14142 0.00000 -0.00000 0.00001 0.00000 -3.14142 D108 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00001 -0.00001 3.14129 D111 -3.13889 0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00151 -0.00000 -0.00000 -0.00001 -0.00001 0.00150 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000802 0.000006 NO RMS Displacement 0.000195 0.000004 NO Predicted change in Energy=-8.758223D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726633 5.241400 7.313239 2 9 0 -1.081790 8.017631 3.887277 3 9 0 3.941906 9.708131 4.064115 4 8 0 3.113781 5.632879 4.849473 5 1 0 3.282234 5.418472 3.910230 6 7 0 5.207279 7.486135 0.927484 7 7 0 4.349956 6.048804 2.434350 8 7 0 4.957612 7.084027 3.062104 9 7 0 2.066955 7.504792 8.473763 10 7 0 -0.540120 9.410770 15.374084 11 6 0 4.523784 6.338958 1.157455 12 6 0 5.457694 7.928208 2.149192 13 6 0 4.960739 7.154277 4.513343 14 6 0 3.562419 6.916714 5.053786 15 6 0 2.450165 8.030628 4.955439 16 6 0 1.092158 7.559817 4.617079 17 6 0 0.152732 8.435872 4.211620 18 6 0 0.395368 9.854480 4.354525 19 6 0 1.685091 10.264502 4.333506 20 6 0 2.693354 9.394712 4.472273 21 6 0 3.119178 7.538153 6.306848 22 6 0 2.337891 6.871927 7.369048 23 6 0 1.066483 5.465624 8.879275 24 6 0 1.345743 6.720308 9.345956 25 6 0 0.942373 7.281847 10.649926 26 6 0 0.409624 6.470417 11.659613 27 6 0 0.024600 7.012813 12.874986 28 6 0 0.174723 8.386354 13.099340 29 6 0 0.712502 9.206875 12.101737 30 6 0 1.091923 8.653203 10.889078 31 6 0 -0.220523 8.952893 14.357379 32 1 0 4.144581 5.699757 0.373523 33 1 0 5.983372 8.833106 2.414248 34 1 0 0.855922 6.508217 4.712786 35 1 0 -0.443161 10.492121 4.629694 36 1 0 3.765084 8.310339 6.711873 37 1 0 0.508326 4.673677 9.356656 38 1 0 0.301743 5.402380 11.507010 39 1 0 -0.385589 6.377334 13.651389 40 1 0 0.829427 10.270136 12.277705 41 1 0 1.508768 9.282416 10.111976 42 1 0 5.360337 8.120494 4.807141 43 1 0 5.603722 6.364399 4.909474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227993 0.000000 3 F 5.951129 5.303450 0.000000 4 O 2.854396 4.920943 4.232052 0.000000 5 H 3.745894 5.079455 4.342813 0.978021 0.000000 6 N 7.611281 6.971029 4.046837 4.816564 4.108260 7 N 5.597971 5.957444 4.026576 2.744803 1.927581 8 N 5.648598 6.166596 2.986906 2.949616 2.510037 9 N 2.566239 5.586899 5.274006 4.211339 5.162893 10 N 9.354093 11.583651 12.169322 11.763966 12.726696 11 C 6.849990 6.456961 4.487603 4.014680 3.156978 12 C 6.914270 6.767110 3.022030 4.248998 3.759342 13 C 4.685933 6.135919 2.786036 2.416380 2.488804 14 C 3.358856 4.913394 2.985878 1.375228 1.905507 15 C 3.723239 3.689965 2.415320 2.490143 2.933967 16 C 3.612049 2.338430 3.611383 2.802509 3.143474 17 C 4.722484 1.343193 3.999780 4.126916 4.357674 18 C 5.639749 2.402983 3.561416 5.045459 5.311267 19 C 5.840555 3.592100 2.339943 4.874352 5.119964 20 C 5.124026 4.060823 1.350447 3.804002 4.058715 21 C 2.868288 4.871586 3.227312 2.398758 3.203656 22 C 1.742231 5.012942 4.641067 2.912989 3.868817 23 C 1.714218 6.003987 7.032261 4.523130 5.440881 24 C 2.542477 6.113358 6.600378 4.952456 5.915395 25 C 3.988981 7.097326 7.632625 6.409318 7.373644 26 C 4.704887 8.063956 8.980612 7.375088 8.331351 27 C 6.080119 9.111129 10.012067 8.709541 9.670624 28 C 6.765953 9.304670 9.877958 9.180413 10.144195 29 C 6.299457 8.491827 8.676616 8.434151 9.383832 30 C 4.982959 7.358953 7.470970 7.048907 7.997829 31 C 8.196738 10.547015 11.128679 10.608504 11.571706 32 H 7.363166 6.710735 5.452395 4.593599 3.651172 33 H 7.417567 7.263011 2.766824 4.940277 4.603677 34 H 3.020814 2.591240 4.492607 2.425454 2.778243 35 H 6.283271 2.661227 4.490360 6.025975 6.335465 36 H 3.733003 5.617491 2.999286 3.325886 4.055274 37 H 2.445840 6.604892 8.071319 5.293690 6.157341 38 H 4.432149 8.173985 9.337397 7.230732 8.160555 39 H 6.776723 9.925378 11.033460 9.501238 10.452871 40 H 7.123138 8.895269 8.801503 9.049921 9.978455 41 H 4.920387 6.859850 6.532841 6.602206 7.519102 42 H 5.270058 6.508281 2.254911 3.352169 3.524753 43 H 4.697982 6.962337 3.828421 2.595868 2.698624 6 7 8 9 10 6 N 0.000000 7 N 2.252014 0.000000 8 N 2.186464 1.354625 0.000000 9 N 8.173634 6.618648 6.149715 0.000000 10 N 15.666559 14.235603 13.682970 7.618664 0.000000 11 C 1.355015 1.320934 2.090699 7.805353 15.401030 12 C 1.323143 2.200127 1.340198 7.188642 14.596902 13 C 3.609611 2.432558 1.452942 4.917497 12.381718 14 C 4.478412 2.869657 2.437490 3.778688 11.382429 15 C 4.911473 3.727295 3.281473 3.577981 10.926791 16 C 5.527454 4.202465 4.193574 3.978350 11.036464 17 C 6.102130 5.145237 5.122084 4.764139 11.226357 18 C 6.364601 5.814551 5.491797 5.028256 11.068094 19 C 5.632594 5.336704 4.737222 4.990344 11.294901 20 C 4.746369 4.253536 3.529123 4.469462 11.371240 21 C 5.770652 4.327727 3.756919 2.409108 9.955498 22 C 7.078445 5.392327 5.045563 1.301660 8.877459 23 C 9.190192 7.256608 7.183286 2.307291 7.767104 24 C 9.293472 7.566143 7.257044 1.377056 6.865377 25 C 10.618711 8.979294 8.586986 2.459691 5.389598 26 C 11.799481 10.040391 9.745659 3.737154 4.831666 27 C 13.031769 11.342174 10.983276 4.876887 3.509217 28 C 13.201935 11.689257 11.194561 5.074806 2.595167 29 C 12.166671 10.801058 10.209917 4.230109 3.509829 30 C 10.841197 9.427624 8.869464 2.846627 4.832469 31 C 14.559344 13.095100 12.565389 6.476612 1.159950 32 H 2.151126 2.100242 3.131403 8.555031 16.147287 33 H 2.151074 3.228126 2.128656 7.336242 14.520572 34 H 5.849712 4.196499 4.458719 4.074887 11.137191 35 H 7.393901 6.894677 6.575773 5.477379 10.799104 36 H 6.018172 4.873789 4.030730 2.576199 9.735483 37 H 10.051916 8.035385 8.076344 3.350230 7.729731 38 H 11.846210 9.955856 9.788846 4.091052 5.632955 39 H 13.943004 12.180118 11.882011 5.839002 3.491890 40 H 12.479734 11.274104 10.588698 4.862981 3.493098 41 H 10.062827 8.801962 8.150346 2.480980 5.648381 42 H 3.934155 3.308007 2.069204 4.966846 12.171298 43 H 4.155924 2.792449 2.085210 5.149113 12.511405 11 12 13 14 15 11 C 0.000000 12 C 2.093190 0.000000 13 C 3.481043 2.536758 0.000000 14 C 4.054556 3.612735 1.517832 0.000000 15 C 4.646109 4.114699 2.695631 1.577208 0.000000 16 C 5.023500 5.028328 3.891162 2.589688 1.476595 17 C 5.729840 5.714363 4.985023 3.826624 2.448609 18 C 6.294758 5.848175 5.306499 4.376031 2.812423 19 C 5.792700 4.945910 4.520587 3.905233 2.441789 20 C 4.865813 3.897296 3.187832 2.689592 1.467419 21 C 5.470579 4.786116 2.599110 1.467247 1.586321 22 C 6.606518 6.172180 3.887687 2.619525 2.679683 23 C 8.505419 8.404824 6.089183 4.792674 4.887771 24 C 8.791867 8.376191 6.050676 4.834765 4.713101 25 C 10.189336 9.647195 7.336293 6.189890 5.938121 26 C 11.280023 10.865370 8.499970 7.333228 7.179415 27 C 12.569697 12.058155 9.710951 8.584670 8.344971 28 C 12.873025 12.166569 9.906731 8.852528 8.463291 29 C 11.938514 11.099773 8.935569 7.939802 7.447992 30 C 10.575344 9.796488 7.606873 6.570340 6.118863 31 C 14.268115 13.503035 11.268787 10.247610 9.817312 32 H 1.080241 3.137397 4.463165 4.870807 5.412759 33 H 3.151302 1.079552 2.875838 4.062110 4.425515 34 H 5.110992 5.455703 4.160132 2.758311 2.217707 35 H 7.346819 6.895406 6.352706 5.385913 3.812663 36 H 5.942519 4.881497 2.756738 2.175434 2.211857 37 H 9.280300 9.329295 7.031006 5.733532 5.866052 38 H 11.216778 10.978725 8.584101 7.387105 7.378786 39 H 13.423927 12.994218 10.615590 9.476100 9.294859 40 H 12.359709 11.379467 9.330683 8.420196 7.826734 41 H 9.896349 8.990763 6.913015 5.949732 5.389162 42 H 4.146553 2.666673 1.086081 2.177712 2.915333 43 H 3.904428 3.175843 1.092820 2.119622 3.566981 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412453 1.446286 0.000000 19 C 2.783398 2.388905 1.353494 0.000000 20 C 2.439598 2.728016 2.346485 1.338799 0.000000 21 C 2.639053 3.741080 4.073828 3.658369 2.644580 22 C 3.098125 4.146106 4.664372 4.598938 3.857733 23 C 4.748960 5.607523 6.339228 6.638970 6.124223 24 C 4.809508 5.543270 5.969978 6.148262 5.720251 25 C 6.041105 6.588406 6.822736 7.024601 6.759699 26 C 7.158906 7.707243 8.050863 8.348277 8.088558 27 C 8.344575 8.780400 8.989483 9.289112 9.132430 28 C 8.571674 8.887885 8.869942 9.091122 9.043592 29 C 7.673137 7.947435 7.780698 7.899994 7.884654 30 C 6.366590 6.746685 6.680467 6.776699 6.655058 31 C 9.926593 10.165779 10.062270 10.287357 10.315096 32 H 5.548412 6.176744 6.867801 6.524374 5.706006 33 H 5.513411 6.114303 6.002805 4.920128 3.921108 34 H 1.082049 2.112225 3.396754 3.865365 3.430140 35 H 3.309950 2.181292 1.088777 2.160786 3.326682 36 H 3.477927 4.395010 4.392772 3.715071 2.709295 37 H 5.579808 6.383726 7.202416 7.607505 7.135805 38 H 7.262950 7.902341 8.425438 8.775708 8.434812 39 H 9.230426 9.676601 9.956511 10.306344 10.141036 40 H 8.130194 8.299649 7.945940 7.990150 8.072506 41 H 5.773630 6.113074 5.891957 5.863983 5.763861 42 H 4.309041 5.251024 5.278492 4.281183 2.974654 43 H 4.676401 5.872929 6.294091 5.558616 4.224238 21 22 23 24 25 21 C 0.000000 22 C 1.477341 0.000000 23 C 3.889256 2.423830 0.000000 24 C 3.612495 2.217095 1.367483 0.000000 25 C 4.864822 3.588825 2.539542 1.475930 0.000000 26 C 6.093753 4.721055 3.028423 2.508340 1.400610 27 C 7.279617 5.973819 4.409651 3.779554 2.421896 28 C 7.451658 6.309439 5.209111 4.270232 2.794432 29 C 6.492877 5.521975 4.950405 3.765412 2.422050 30 C 5.133218 4.137147 3.768370 2.486308 1.400062 31 C 8.829844 7.727397 6.620200 5.705435 4.229649 32 H 6.295673 7.319527 9.048609 9.454077 10.879412 33 H 5.003284 6.456455 8.792742 8.603493 9.779799 34 H 2.953664 3.063371 4.300113 4.663815 5.987955 35 H 4.922300 5.323920 6.753047 6.298404 6.961951 36 H 1.085132 2.130209 4.480232 3.914052 4.953156 37 H 4.931845 3.482843 1.080098 2.211353 2.943382 38 H 6.288176 4.840268 2.737484 2.738070 2.162729 39 H 8.220290 6.865112 5.070779 4.653159 3.404468 40 H 6.953980 6.157776 5.889725 4.632819 3.404746 41 H 4.484961 3.744537 4.035228 2.679134 2.147666 42 H 2.758811 4.154211 6.485969 6.219190 7.372914 43 H 3.082744 4.119799 6.095380 6.159499 7.451354 26 27 28 29 30 26 C 0.000000 27 C 1.385485 0.000000 28 C 2.408071 1.399817 0.000000 29 C 2.788442 2.425909 1.399169 0.000000 30 C 2.413257 2.788169 2.407846 1.386021 0.000000 31 C 3.719908 2.453872 1.435218 2.454173 3.720409 32 H 11.913003 13.228187 13.598676 12.713380 11.341008 33 H 11.051051 12.175692 12.170093 11.034908 9.786796 34 H 6.961251 8.219928 8.621236 7.867650 6.542418 35 H 8.143778 8.961542 8.749340 7.669344 6.702089 36 H 6.254962 7.325214 7.327769 6.258807 4.971155 37 H 2.922606 4.252551 5.282323 5.303493 4.304129 38 H 1.084264 2.131117 3.384634 3.872544 3.402069 39 H 2.146672 1.083923 2.157514 3.407862 3.872077 40 H 3.872485 3.408027 2.156932 1.084049 2.147479 41 H 3.392733 3.871444 3.392189 2.144503 1.083308 42 H 8.613285 9.735870 9.783753 8.717437 7.449369 43 H 8.517879 9.746611 10.031761 9.150538 7.832664 31 32 33 34 35 31 C 0.000000 32 H 15.006174 0.000000 33 H 13.458865 4.166964 0.000000 34 H 10.007665 5.504370 6.081047 0.000000 35 H 9.851226 7.882203 6.997204 4.191183 0.000000 36 H 8.645907 6.865408 4.864532 3.963233 5.177352 37 H 6.621944 9.745351 9.771080 5.005186 7.556705 38 H 4.582958 11.781782 11.257403 6.905901 8.588238 39 H 2.675663 14.045756 13.147920 9.025359 9.915935 40 H 2.676297 13.175286 11.221230 8.448712 7.756342 41 H 4.595920 10.706092 8.915098 6.105214 5.943806 42 H 11.092607 5.195671 2.573310 4.785195 6.271897 43 H 11.396712 4.810997 3.530553 4.754048 7.326743 36 37 38 39 40 36 H 0.000000 37 H 5.552176 0.000000 38 H 6.591229 2.279848 0.000000 39 H 8.313932 4.705981 2.453837 0.000000 40 H 6.590704 6.321075 4.956558 4.303159 0.000000 41 H 4.194830 4.776177 4.296244 4.955354 2.475375 42 H 2.491762 7.491371 8.824158 10.689948 8.997746 43 H 3.227369 6.971300 8.518448 10.596843 9.609345 41 42 43 41 H 0.000000 42 H 6.657771 0.000000 43 H 7.235295 1.775832 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258574 0.0643682 0.0619597 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8639465454 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8297988635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000213 0.000056 -0.000039 Rot= 1.000000 -0.000001 -0.000002 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2848 1357. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2653 2493. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452005 A.U. after 5 cycles NFock= 5 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 0.000001241 -0.000007982 0.000002563 2 9 -0.000000334 -0.000003645 0.000001425 3 9 -0.000001959 0.000003347 0.000002666 4 8 0.000000845 -0.000008660 -0.000005054 5 1 -0.000000551 0.000001685 0.000005328 6 7 0.000001491 0.000011883 -0.000017081 7 7 0.000002129 0.000003800 0.000003478 8 7 -0.000000154 0.000001324 -0.000007321 9 7 0.000000002 0.000001090 0.000004885 10 7 -0.000001952 0.000000246 0.000002518 11 6 0.000004497 0.000000127 0.000013089 12 6 -0.000001906 -0.000009696 0.000003988 13 6 -0.000001345 0.000002116 -0.000002220 14 6 -0.000004034 0.000014991 0.000003251 15 6 0.000002256 -0.000006151 -0.000014647 16 6 0.000000638 0.000006412 0.000001805 17 6 -0.000001140 -0.000001120 -0.000001984 18 6 -0.000005201 -0.000005575 0.000000834 19 6 0.000005251 0.000010442 -0.000003426 20 6 -0.000005573 -0.000005546 0.000004138 21 6 0.000001606 -0.000006790 0.000014885 22 6 0.000000187 0.000003103 -0.000003925 23 6 0.000001379 0.000002941 -0.000006210 24 6 0.000003496 -0.000000294 0.000001714 25 6 0.000000765 0.000002898 -0.000000414 26 6 0.000002154 -0.000002614 -0.000004705 27 6 -0.000001462 0.000002661 0.000006579 28 6 -0.000000030 -0.000004537 -0.000003525 29 6 -0.000002024 0.000003812 0.000004290 30 6 -0.000000001 -0.000008481 -0.000002369 31 6 -0.000000126 -0.000004305 -0.000000512 32 1 0.000001287 0.000002970 0.000000062 33 1 -0.000001599 0.000001313 0.000000897 34 1 0.000001136 -0.000001102 -0.000001407 35 1 -0.000000349 -0.000001546 0.000001403 36 1 -0.000002360 0.000002581 -0.000002257 37 1 0.000002090 -0.000000989 -0.000001938 38 1 0.000000708 -0.000000152 0.000000726 39 1 0.000001108 -0.000001463 -0.000001108 40 1 -0.000001580 -0.000002606 -0.000000357 41 1 -0.000001171 0.000000046 -0.000000150 42 1 0.000000019 0.000001123 0.000000746 43 1 0.000000568 0.000002343 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017081 RMS 0.000004540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012910 RMS 0.000002333 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.11D-08 DEPred=-8.76D-09 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.10D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00265 0.00898 0.01069 0.01103 Eigenvalues --- 0.01208 0.01438 0.01512 0.01629 0.01788 Eigenvalues --- 0.01822 0.01866 0.01925 0.02021 0.02095 Eigenvalues --- 0.02100 0.02150 0.02158 0.02173 0.02186 Eigenvalues --- 0.02188 0.02212 0.02217 0.02219 0.02331 Eigenvalues --- 0.02389 0.02404 0.02433 0.02471 0.02525 Eigenvalues --- 0.02633 0.02901 0.03035 0.03720 0.04383 Eigenvalues --- 0.04750 0.05295 0.05808 0.06517 0.06816 Eigenvalues --- 0.07755 0.07982 0.09221 0.09810 0.12055 Eigenvalues --- 0.13015 0.15494 0.15773 0.15879 0.15968 Eigenvalues --- 0.16000 0.16001 0.16007 0.16033 0.16101 Eigenvalues --- 0.16537 0.17126 0.17869 0.20322 0.20936 Eigenvalues --- 0.21963 0.22210 0.22729 0.22917 0.23438 Eigenvalues --- 0.23818 0.23948 0.24140 0.24598 0.24892 Eigenvalues --- 0.25002 0.25020 0.25359 0.25880 0.26675 Eigenvalues --- 0.29111 0.30119 0.30792 0.31176 0.32620 Eigenvalues --- 0.33222 0.33312 0.34467 0.34809 0.34983 Eigenvalues --- 0.35085 0.35204 0.35218 0.35348 0.35393 Eigenvalues --- 0.35421 0.35439 0.35638 0.35693 0.35762 Eigenvalues --- 0.35948 0.35978 0.36350 0.39824 0.40762 Eigenvalues --- 0.41965 0.42545 0.44324 0.45808 0.46642 Eigenvalues --- 0.46688 0.47612 0.47932 0.49260 0.49775 Eigenvalues --- 0.50108 0.51188 0.51663 0.52859 0.53768 Eigenvalues --- 0.55121 0.56465 0.57315 0.58890 0.60534 Eigenvalues --- 0.64322 0.66038 1.28396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.63764716D-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: 1.46331 -0.46331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019414 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 3.29234 0.00000 0.00001 0.00001 0.00002 3.29235 R2 3.23940 -0.00000 -0.00001 -0.00001 -0.00002 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 -0.00000 2.53826 R4 2.55197 -0.00000 0.00000 0.00001 0.00001 2.55199 R5 1.84819 -0.00001 -0.00001 -0.00000 -0.00002 1.84817 R6 2.59881 0.00001 0.00001 0.00000 0.00001 2.59881 R7 2.56061 0.00000 0.00001 0.00001 0.00002 2.56063 R8 2.50038 0.00000 -0.00000 0.00000 0.00000 2.50038 R9 2.55987 -0.00001 -0.00000 -0.00001 -0.00001 2.55986 R10 2.49620 -0.00000 -0.00001 -0.00000 -0.00001 2.49619 R11 2.53261 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45978 0.00000 0.00000 0.00000 0.00001 2.45979 R14 2.60226 -0.00000 0.00001 -0.00000 0.00000 2.60226 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86829 0.00000 0.00000 0.00002 0.00002 2.86831 R19 2.05240 -0.00000 -0.00000 -0.00000 -0.00001 2.05239 R20 2.06513 -0.00000 -0.00001 -0.00000 -0.00001 2.06512 R21 2.98049 -0.00000 -0.00004 0.00001 -0.00003 2.98046 R22 2.77269 0.00000 -0.00000 -0.00002 -0.00002 2.77267 R23 2.79036 -0.00000 -0.00000 -0.00003 -0.00003 2.79033 R24 2.77302 -0.00000 -0.00001 -0.00002 -0.00003 2.77299 R25 2.99771 0.00001 0.00004 0.00006 0.00010 2.99781 R26 2.54545 -0.00000 -0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73308 0.00000 0.00001 -0.00002 -0.00001 2.73308 R29 2.55773 0.00001 0.00000 0.00003 0.00003 2.55777 R30 2.05749 -0.00000 -0.00000 0.00000 -0.00000 2.05749 R31 2.52996 0.00000 0.00000 0.00002 0.00002 2.52999 R32 2.79177 -0.00000 -0.00000 -0.00001 -0.00001 2.79176 R33 2.05060 -0.00000 -0.00001 -0.00000 -0.00001 2.05059 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 0.00000 2.64574 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R40 2.04896 -0.00000 -0.00001 -0.00000 -0.00001 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 0.00000 2.64527 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00001 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71217 0.00000 -0.00001 0.00000 -0.00000 2.71216 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61920 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00001 2.04855 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55423 -0.00000 0.00000 -0.00000 0.00000 1.55423 A2 1.86622 0.00000 -0.00001 0.00002 0.00001 1.86623 A3 1.79427 -0.00001 -0.00001 -0.00002 -0.00003 1.79424 A4 1.79371 -0.00000 -0.00001 -0.00000 -0.00001 1.79369 A5 1.91037 0.00000 0.00001 -0.00001 0.00001 1.91038 A6 2.09530 -0.00000 -0.00002 -0.00000 -0.00002 2.09528 A7 2.27722 0.00000 0.00000 0.00001 0.00002 2.27724 A8 1.94935 -0.00000 -0.00000 -0.00000 -0.00000 1.94935 A9 2.00028 0.00001 0.00001 0.00001 0.00003 2.00031 A10 2.15900 -0.00000 -0.00000 -0.00001 -0.00001 2.15898 A11 2.12390 -0.00000 -0.00001 -0.00000 -0.00001 2.12389 A12 1.92611 0.00001 -0.00000 0.00002 0.00001 1.92612 A13 2.21294 -0.00000 0.00001 -0.00000 0.00001 2.21296 A14 2.14413 -0.00000 -0.00001 -0.00002 -0.00003 2.14410 A15 1.92420 0.00001 -0.00002 0.00002 0.00001 1.92421 A16 1.89020 -0.00000 0.00001 0.00001 0.00002 1.89022 A17 1.90538 -0.00000 0.00001 -0.00001 -0.00001 1.90538 A18 1.96262 -0.00000 0.00000 -0.00000 0.00000 1.96262 A19 1.87533 -0.00000 -0.00000 -0.00001 -0.00001 1.87532 A20 1.90550 0.00000 0.00000 -0.00001 -0.00001 1.90549 A21 1.97551 -0.00000 0.00000 0.00000 0.00001 1.97552 A22 2.00424 0.00000 0.00000 -0.00001 -0.00000 2.00424 A23 2.00835 -0.00000 0.00000 -0.00002 -0.00002 2.00832 A24 2.11406 -0.00000 -0.00002 -0.00000 -0.00002 2.11404 A25 2.11309 -0.00000 -0.00001 0.00001 0.00000 2.11309 A26 2.02380 0.00000 0.00003 -0.00001 0.00003 2.02383 A27 2.16540 0.00000 0.00000 0.00004 0.00004 2.16545 A28 1.95343 -0.00000 -0.00000 0.00001 0.00001 1.95343 A29 2.07613 0.00000 -0.00001 0.00001 -0.00001 2.07612 A30 2.09347 -0.00000 -0.00002 -0.00005 -0.00007 2.09340 A31 2.09788 0.00000 0.00001 -0.00000 0.00000 2.09789 A32 2.08334 -0.00000 -0.00001 0.00000 -0.00001 2.08333 A33 2.10184 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10734 -0.00000 0.00001 -0.00001 -0.00000 2.10734 A35 2.07541 0.00000 0.00000 0.00000 0.00001 2.07542 A36 2.08425 -0.00000 -0.00001 0.00000 -0.00001 2.08424 A37 2.04369 0.00000 -0.00000 0.00004 0.00004 2.04373 A38 2.06032 -0.00000 -0.00000 -0.00002 -0.00002 2.06030 A39 2.16564 -0.00000 0.00001 -0.00002 -0.00001 2.16563 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0.00000 0.00008 0.00002 0.00010 3.06568 D55 -2.54962 -0.00000 0.00006 -0.00020 -0.00015 -2.54976 D56 0.49436 -0.00000 0.00002 -0.00006 -0.00005 0.49431 D57 1.17626 -0.00000 0.00012 -0.00015 -0.00004 1.17622 D58 -2.06295 0.00000 0.00008 -0.00001 0.00006 -2.06289 D59 -0.23592 0.00000 0.00006 -0.00002 0.00004 -0.23587 D60 -2.57326 0.00000 0.00005 0.00000 0.00005 -2.57321 D61 2.28104 -0.00000 -0.00000 -0.00007 -0.00007 2.28097 D62 -0.05631 -0.00000 -0.00001 -0.00005 -0.00006 -0.05637 D63 3.12896 0.00000 -0.00000 0.00001 0.00001 3.12897 D64 -0.20704 -0.00000 0.00002 -0.00002 0.00000 -0.20703 D65 -0.02919 0.00000 0.00000 0.00002 0.00002 -0.02916 D66 2.91800 0.00000 0.00002 -0.00000 0.00002 2.91802 D67 -2.84897 -0.00000 0.00004 -0.00006 -0.00002 -2.84898 D68 0.46133 -0.00000 0.00002 -0.00008 -0.00005 0.46128 D69 0.48346 0.00000 0.00002 -0.00003 -0.00001 0.48345 D70 -2.48943 0.00000 0.00000 -0.00005 -0.00005 -2.48948 D71 -0.25033 -0.00000 -0.00004 0.00003 -0.00001 -0.25034 D72 2.71137 -0.00000 -0.00002 0.00005 0.00003 2.71141 D73 2.79337 0.00000 -0.00002 0.00016 0.00014 2.79351 D74 -0.24766 0.00000 0.00002 0.00002 0.00004 -0.24762 D75 -0.05173 0.00000 -0.00007 0.00000 -0.00007 -0.05179 D76 3.07303 0.00000 -0.00007 -0.00008 -0.00015 3.07288 D77 1.28472 -0.00000 -0.00010 -0.00000 -0.00010 1.28462 D78 -1.87371 -0.00000 -0.00010 -0.00008 -0.00018 -1.87389 D79 -2.66938 -0.00000 -0.00009 -0.00003 -0.00012 -2.66951 D80 0.45537 -0.00000 -0.00009 -0.00011 -0.00021 0.45517 D81 0.00734 0.00000 -0.00002 0.00014 0.00012 0.00745 D82 3.13881 0.00000 -0.00000 0.00008 0.00008 3.13889 D83 -3.12196 0.00000 -0.00001 0.00002 0.00001 -3.12195 D84 0.00951 -0.00000 0.00001 -0.00003 -0.00002 0.00949 D85 -2.95211 -0.00000 -0.00003 -0.00007 -0.00010 -2.95221 D86 0.19009 -0.00000 -0.00003 -0.00007 -0.00010 0.18999 D87 0.20003 0.00000 -0.00004 -0.00002 -0.00006 0.19997 D88 -2.94096 0.00000 -0.00005 -0.00002 -0.00006 -2.94103 D89 -3.13199 -0.00000 -0.00001 -0.00000 -0.00001 -3.13200 D90 0.02186 -0.00000 -0.00001 -0.00001 -0.00002 0.02183 D91 0.00901 -0.00000 -0.00000 -0.00001 -0.00001 0.00900 D92 -3.12034 -0.00000 -0.00001 -0.00001 -0.00002 -3.12035 D93 3.13399 0.00000 0.00001 0.00000 0.00001 3.13400 D94 -0.00642 0.00000 0.00001 0.00001 0.00002 -0.00640 D95 -0.00702 0.00000 0.00000 0.00000 0.00001 -0.00701 D96 3.13576 0.00000 0.00001 0.00001 0.00001 3.13578 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14020 0.00000 -0.00000 0.00000 -0.00000 -3.14020 D99 3.12471 0.00000 0.00001 0.00001 0.00001 3.12472 D100 -0.01066 0.00000 0.00000 0.00001 0.00001 -0.01065 D101 -0.00143 0.00000 0.00000 0.00000 0.00001 -0.00142 D102 -3.13982 0.00000 -0.00000 0.00001 0.00000 -3.13981 D103 3.13395 0.00000 0.00000 0.00000 0.00001 3.13396 D104 -0.00443 0.00000 0.00000 0.00001 0.00001 -0.00442 D105 0.00338 -0.00000 -0.00000 -0.00001 -0.00001 0.00338 D106 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 -0.00000 0.00000 -0.00001 -0.00001 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14129 -0.00000 -0.00000 -0.00000 -0.00001 3.14128 D111 -3.13889 0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00150 -0.00000 -0.00000 -0.00000 -0.00001 0.00149 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000883 0.000006 NO RMS Displacement 0.000194 0.000004 NO Predicted change in Energy=-4.883642D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726503 5.241490 7.313180 2 9 0 -1.081821 8.017511 3.887109 3 9 0 3.941832 9.708256 4.064248 4 8 0 3.113818 5.632904 4.849548 5 1 0 3.282382 5.418407 3.910356 6 7 0 5.207252 7.486091 0.927499 7 7 0 4.350250 6.048641 2.434467 8 7 0 4.957665 7.084044 3.062150 9 7 0 2.066935 7.504843 8.473764 10 7 0 -0.539843 9.410654 15.374239 11 6 0 4.524032 6.338758 1.157562 12 6 0 5.457600 7.928256 2.149190 13 6 0 4.960727 7.154384 4.513385 14 6 0 3.562392 6.916778 5.053798 15 6 0 2.450107 8.030628 4.955304 16 6 0 1.092138 7.559776 4.616922 17 6 0 0.152679 8.435798 4.211467 18 6 0 0.395263 9.854408 4.354400 19 6 0 1.684973 10.264534 4.333425 20 6 0 2.693239 9.394734 4.472221 21 6 0 3.119089 7.538231 6.306818 22 6 0 2.337790 6.872014 7.369005 23 6 0 1.066275 5.465742 8.879170 24 6 0 1.345675 6.720367 9.345929 25 6 0 0.942366 7.281868 10.649936 26 6 0 0.409460 6.470439 11.659544 27 6 0 0.024510 7.012798 12.874961 28 6 0 0.174866 8.386295 13.099426 29 6 0 0.712793 9.206820 12.101902 30 6 0 1.092138 8.653180 10.889205 31 6 0 -0.220297 8.952793 14.357507 32 1 0 4.144951 5.699435 0.373675 33 1 0 5.983091 8.833267 2.414221 34 1 0 0.855954 6.508161 4.712595 35 1 0 -0.443316 10.492001 4.629528 36 1 0 3.764916 8.310487 6.711825 37 1 0 0.508049 4.673821 9.356508 38 1 0 0.301386 5.402439 11.506855 39 1 0 -0.385801 6.377319 13.651295 40 1 0 0.829894 10.270045 12.277956 41 1 0 1.509090 9.282396 10.112165 42 1 0 5.360273 8.120627 4.807159 43 1 0 5.603722 6.364557 4.909584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227900 0.000000 3 F 5.951071 5.303498 0.000000 4 O 2.854353 4.920978 4.232115 0.000000 5 H 3.745834 5.079582 4.342968 0.978011 0.000000 6 N 7.611227 6.970949 4.047036 4.816559 4.108269 7 N 5.597980 5.957685 4.026882 2.744853 1.927637 8 N 5.648599 6.166628 2.987073 2.949639 2.510054 9 N 2.566246 5.587029 5.273908 4.211302 5.162870 10 N 9.354086 11.583986 12.169219 11.763917 12.726667 11 C 6.849948 6.457106 4.487905 4.014684 3.156994 12 C 6.914231 6.767005 3.022152 4.248987 3.759338 13 C 4.685961 6.135927 2.786061 2.416398 2.488796 14 C 3.358852 4.913399 2.985890 1.375234 1.905513 15 C 3.723234 3.689949 2.415298 2.490136 2.933990 16 C 3.612018 2.338428 3.611395 2.802524 3.143544 17 C 4.722409 1.343191 3.999813 4.126949 4.357793 18 C 5.639645 2.402983 3.561419 5.045474 5.311379 19 C 5.840517 3.592137 2.339940 4.874420 5.120122 20 C 5.123969 4.060809 1.350454 3.804027 4.058812 21 C 2.868289 4.871586 3.227234 2.398736 3.203647 22 C 1.742239 5.012933 4.640975 2.912950 3.868783 23 C 1.714210 6.003875 7.032158 4.523078 5.440817 24 C 2.542475 6.113431 6.600279 4.952409 5.915353 25 C 3.988979 7.097487 7.632526 6.409274 7.373609 26 C 4.704870 8.064000 8.980515 7.375030 8.331289 27 C 6.080108 9.111251 10.011972 8.709488 9.670572 28 C 6.765946 9.304947 9.877857 9.180364 10.144162 29 C 6.299469 8.492227 8.676521 8.434123 9.383832 30 C 4.982971 7.359315 7.470876 7.048880 7.997829 31 C 8.196728 10.547332 11.128578 10.608453 11.571673 32 H 7.363106 6.710949 5.452727 4.593593 3.651179 33 H 7.417493 7.262770 2.766755 4.940229 4.603642 34 H 3.020820 2.591242 4.492617 2.425444 2.778256 35 H 6.283150 2.661198 4.490359 6.025980 6.335566 36 H 3.733029 5.617447 2.999120 3.325877 4.055268 37 H 2.445827 6.604716 8.071210 5.293634 6.157265 38 H 4.432129 8.173884 9.337308 7.230672 8.160477 39 H 6.776698 9.925422 11.033360 9.501170 10.452798 40 H 7.123151 8.895778 8.801407 9.049896 9.978468 41 H 4.920417 6.860326 6.532755 6.602202 7.519136 42 H 5.270091 6.508279 2.254874 3.352182 3.524752 43 H 4.698019 6.962341 3.828419 2.595870 2.698569 6 7 8 9 10 6 N 0.000000 7 N 2.252037 0.000000 8 N 2.186475 1.354621 0.000000 9 N 8.173620 6.618698 6.149713 0.000000 10 N 15.666568 14.235654 13.682954 7.618658 0.000000 11 C 1.355025 1.320929 2.090680 7.805376 15.401080 12 C 1.323145 2.200127 1.340196 7.188611 14.596875 13 C 3.609624 2.432540 1.452942 4.917465 12.381647 14 C 4.478396 2.869717 2.437504 3.778675 11.382410 15 C 4.911372 3.727390 3.281447 3.578105 10.926961 16 C 5.527335 4.202610 4.193559 3.978502 11.036711 17 C 6.102057 5.145469 5.122114 4.764266 11.226638 18 C 6.364575 5.814803 5.491843 5.028330 11.068342 19 C 5.632631 5.336993 4.737317 4.990411 11.295065 20 C 4.746392 4.253759 3.529194 4.469485 11.371326 21 C 5.770634 4.327787 3.756930 2.409107 9.955494 22 C 7.078411 5.392365 5.045563 1.301664 8.877456 23 C 9.190135 7.256615 7.183282 2.307294 7.767101 24 C 9.293443 7.566175 7.257039 1.377059 6.865372 25 C 10.618698 8.979335 8.586982 2.459694 5.389593 26 C 11.799456 10.040408 9.745659 3.737166 4.831666 27 C 13.031756 11.342202 10.983276 4.876898 3.509216 28 C 13.201935 11.689303 11.194549 5.074803 2.595167 29 C 12.166690 10.801134 10.209909 4.230107 3.509820 30 C 10.841211 9.427699 8.869458 2.846623 4.832459 31 C 14.559349 13.095148 12.565374 6.476606 1.159952 32 H 2.151126 2.100228 3.131380 8.555062 16.147363 33 H 2.151082 3.228114 2.128636 7.336147 14.520472 34 H 5.849538 4.196562 4.458659 4.075076 11.137476 35 H 7.393878 6.894927 6.575823 5.477465 10.799419 36 H 6.018172 4.873844 4.030749 2.576167 9.735437 37 H 10.051844 8.035378 8.076336 3.350231 7.729731 38 H 11.846177 9.955857 9.788859 4.091076 5.632949 39 H 13.942977 12.180125 11.882007 5.839011 3.491903 40 H 12.479765 11.274193 10.588681 4.862971 3.493093 41 H 10.062862 8.802068 8.150345 2.480975 5.648363 42 H 3.934185 3.308011 2.069216 4.966816 12.171225 43 H 4.155963 2.792346 2.085201 5.149029 12.511239 11 12 13 14 15 11 C 0.000000 12 C 2.093174 0.000000 13 C 3.481019 2.536765 0.000000 14 C 4.054566 3.612707 1.517842 0.000000 15 C 4.646119 4.114580 2.695609 1.577194 0.000000 16 C 5.023539 5.028194 3.891150 2.589684 1.476579 17 C 5.729977 5.714260 4.985028 3.826629 2.448598 18 C 6.294943 5.848100 5.306493 4.376019 2.812409 19 C 5.792933 4.945887 4.520618 3.905267 2.441823 20 C 4.865979 3.897271 3.187846 2.689596 1.467401 21 C 5.470598 4.786087 2.599110 1.467236 1.586374 22 C 6.606515 6.172142 3.887686 2.619511 2.679731 23 C 8.505379 8.404781 6.089200 4.792659 4.887777 24 C 8.791868 8.376156 6.050658 4.834750 4.713189 25 C 10.189355 9.647168 7.336262 6.189878 5.938246 26 C 11.280012 10.865348 8.499965 7.333218 7.179504 27 C 12.569704 12.058138 9.710934 8.584662 8.345087 28 C 12.873063 12.166542 9.906673 8.852511 8.463448 29 C 11.938588 11.099748 8.935493 7.939791 7.448192 30 C 10.575411 9.796461 7.606803 6.570329 6.119055 31 C 14.268160 13.503007 11.268719 10.247590 9.817478 32 H 1.080239 3.137378 4.463134 4.870816 5.412788 33 H 3.151289 1.079550 2.875824 4.062029 4.425303 34 H 5.110944 5.455535 4.160102 2.758295 2.217687 35 H 7.347007 6.895338 6.352705 5.385901 3.812662 36 H 5.942542 4.881487 2.756751 2.175430 2.211879 37 H 9.280240 9.329247 7.031030 5.733514 5.866033 38 H 11.216741 10.978715 8.584136 7.387105 7.378835 39 H 13.423908 12.994197 10.615583 9.476086 9.294949 40 H 12.359807 11.379435 9.330578 8.420178 7.826961 41 H 9.896453 8.990739 6.912928 5.949729 5.389402 42 H 4.146554 2.666698 1.086078 2.177719 2.915323 43 H 3.904364 3.175890 1.092814 2.119616 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346994 0.000000 18 C 2.412445 1.446282 0.000000 19 C 2.783440 2.388947 1.353512 0.000000 20 C 2.439576 2.728001 2.346460 1.338812 0.000000 21 C 2.639081 3.741085 4.073800 3.658374 2.644560 22 C 3.098165 4.146104 4.664325 4.598925 3.857696 23 C 4.748938 5.607437 6.339101 6.638900 6.124148 24 C 4.809615 5.543343 5.969997 6.148288 5.720245 25 C 6.041268 6.588554 6.822834 7.024676 6.759728 26 C 7.158997 7.707297 8.050875 8.348300 8.088557 27 C 8.344712 8.780517 8.989559 9.289174 9.132457 28 C 8.571896 8.888124 8.870141 9.091258 9.043661 29 C 7.673434 7.947778 7.781002 7.900198 7.884765 30 C 6.366873 6.747001 6.680738 6.776885 6.655157 31 C 9.926832 10.166048 10.062504 10.287514 10.315178 32 H 5.548484 6.176938 6.868052 6.524664 5.706205 33 H 5.513174 6.114064 6.002570 4.919928 3.920936 34 H 1.082048 2.112229 3.396750 3.865407 3.430115 35 H 3.309943 2.181274 1.088777 2.160794 3.326668 36 H 3.477920 4.394968 4.392688 3.715003 2.709227 37 H 5.579747 6.383589 7.202242 7.607403 7.135708 38 H 7.262958 7.902282 8.425346 8.775669 8.434776 39 H 9.230515 9.676655 9.956529 10.306369 10.141039 40 H 8.130546 8.300080 7.946344 7.990417 8.072653 41 H 5.773990 6.113494 5.892340 5.864245 5.764009 42 H 4.309028 5.251020 5.278476 4.281190 2.974660 43 H 4.676386 5.872927 6.294072 5.558631 4.224236 21 22 23 24 25 21 C 0.000000 22 C 1.477334 0.000000 23 C 3.889248 2.423830 0.000000 24 C 3.612492 2.217097 1.367484 0.000000 25 C 4.864825 3.588829 2.539543 1.475932 0.000000 26 C 6.093763 4.721064 3.028416 2.508341 1.400612 27 C 7.279629 5.973829 4.409648 3.779557 2.421899 28 C 7.451656 6.309438 5.209107 4.270228 2.794426 29 C 6.492876 5.521979 4.950415 3.765418 2.422055 30 C 5.133216 4.137150 3.768377 2.486311 1.400063 31 C 8.829840 7.727394 6.620194 5.705428 4.229641 32 H 6.295693 7.319522 9.048552 9.454078 10.879438 33 H 5.003193 6.456363 8.792660 8.603404 9.779711 34 H 2.953705 3.063452 4.300142 4.663973 5.988164 35 H 4.922275 5.323870 6.752896 6.298425 6.962067 36 H 1.085128 2.130207 4.480249 3.914041 4.953137 37 H 4.931834 3.482840 1.080096 2.211353 2.943381 38 H 6.288198 4.840288 2.737478 2.738078 2.162734 39 H 8.220298 6.865117 5.070766 4.653156 3.404466 40 H 6.953970 6.157773 5.889732 4.632820 3.404747 41 H 4.484960 3.744544 4.035245 2.679144 2.147670 42 H 2.758816 4.154214 6.485994 6.219177 7.372887 43 H 3.082722 4.119779 6.095401 6.159442 7.451265 26 27 28 29 30 26 C 0.000000 27 C 1.385488 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788453 2.425920 1.399171 0.000000 30 C 2.413261 2.788173 2.407839 1.386021 0.000000 31 C 3.719903 2.453865 1.435215 2.454168 3.720400 32 H 11.912984 13.228193 13.598732 12.713487 11.341104 33 H 11.050987 12.175626 12.169998 11.034797 9.786685 34 H 6.961385 8.220108 8.621496 7.867980 6.542736 35 H 8.143790 8.961634 8.749589 7.669723 6.702420 36 H 6.254981 7.325222 7.327732 6.258738 4.971085 37 H 2.922590 4.252544 5.282320 5.303507 4.304139 38 H 1.084260 2.131110 3.384626 3.872551 3.402072 39 H 2.146667 1.083920 2.157520 3.407873 3.872077 40 H 3.872493 3.408038 2.156939 1.084046 2.147476 41 H 3.392738 3.871446 3.392179 2.144494 1.083307 42 H 8.613296 9.735866 9.783697 8.717348 7.449287 43 H 8.517837 9.746541 10.031621 9.150360 7.832500 31 32 33 34 35 31 C 0.000000 32 H 15.006241 0.000000 33 H 13.458767 4.166952 0.000000 34 H 10.007941 5.504340 6.080803 0.000000 35 H 9.851522 7.882459 6.996977 4.191179 0.000000 36 H 8.645863 6.865432 4.864463 3.963251 5.177275 37 H 6.621939 9.745267 9.770999 5.005175 7.556497 38 H 4.582945 11.781718 11.257368 6.905949 8.588122 39 H 2.675667 14.045726 13.147863 9.025488 9.915957 40 H 2.676302 13.175430 11.221097 8.449091 7.756853 41 H 4.595906 10.706238 8.914972 6.105597 5.944270 42 H 11.092539 5.195667 2.573307 4.785172 6.271890 43 H 11.396553 4.810911 3.530621 4.754022 7.326725 36 37 38 39 40 36 H 0.000000 37 H 5.552196 0.000000 38 H 6.591290 2.279821 0.000000 39 H 8.313954 4.705961 2.453822 0.000000 40 H 6.590602 6.321089 4.956562 4.303172 0.000000 41 H 4.194719 4.776197 4.296251 4.955353 2.475360 42 H 2.491779 7.491404 8.824217 10.689959 8.997618 43 H 3.227371 6.971342 8.518476 10.596795 9.609119 41 42 43 41 H 0.000000 42 H 6.657657 0.000000 43 H 7.235098 1.775821 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258497 0.0643675 0.0619597 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8572566798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8231091305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000045 0.000014 -0.000003 Rot= 1.000000 -0.000000 -0.000002 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2469 1737. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 6 cycles NFock= 6 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 -0.000006725 -0.000000813 -0.000005403 2 9 -0.000001113 -0.000003452 0.000000736 3 9 -0.000003341 0.000000737 0.000001295 4 8 0.000001806 -0.000002515 -0.000000284 5 1 0.000000685 -0.000000037 -0.000002376 6 7 0.000006029 -0.000002895 -0.000004347 7 7 0.000000836 0.000006457 0.000000978 8 7 0.000005135 -0.000000781 0.000001606 9 7 -0.000004353 -0.000001453 0.000001075 10 7 0.000000352 -0.000002593 -0.000002078 11 6 -0.000002720 0.000003139 0.000000230 12 6 -0.000008739 0.000001100 0.000005324 13 6 -0.000003005 -0.000000689 -0.000001463 14 6 0.000002916 0.000011884 -0.000002412 15 6 -0.000001477 -0.000005908 -0.000002366 16 6 -0.000001250 0.000000462 0.000000231 17 6 0.000002110 0.000001822 -0.000000605 18 6 -0.000001146 -0.000005585 -0.000000915 19 6 -0.000001581 0.000002135 -0.000000687 20 6 0.000001947 0.000004614 0.000001062 21 6 -0.000002905 -0.000004149 0.000009402 22 6 0.000007037 -0.000002488 0.000003165 23 6 0.000010583 0.000000932 -0.000000086 24 6 -0.000001546 0.000003932 -0.000001057 25 6 0.000000024 0.000002478 -0.000000211 26 6 0.000002282 0.000002082 -0.000003246 27 6 0.000001036 0.000004363 0.000000668 28 6 0.000000173 -0.000003541 -0.000001731 29 6 -0.000002655 -0.000003685 0.000003864 30 6 -0.000000484 -0.000007889 -0.000002237 31 6 -0.000003671 0.000000019 0.000005590 32 1 0.000001699 0.000001392 -0.000002185 33 1 -0.000000939 0.000003847 -0.000000695 34 1 0.000000047 -0.000001691 -0.000000620 35 1 -0.000000633 -0.000000056 0.000001168 36 1 -0.000000589 0.000003875 -0.000001072 37 1 0.000002005 -0.000002425 -0.000000250 38 1 0.000001200 -0.000002728 -0.000000523 39 1 0.000000307 -0.000001492 0.000000953 40 1 -0.000001718 -0.000000949 0.000000775 41 1 -0.000000360 -0.000000395 -0.000001563 42 1 -0.000000566 0.000003002 0.000000109 43 1 0.000003308 -0.000000063 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011884 RMS 0.000003195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005835 RMS 0.000001679 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= -3.68D-09 DEPred=-4.88D-09 R= 7.54D-01 Trust test= 7.54D-01 RLast= 8.18D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00217 0.00838 0.01071 0.01107 Eigenvalues --- 0.01224 0.01464 0.01509 0.01593 0.01788 Eigenvalues --- 0.01824 0.01876 0.01927 0.02019 0.02093 Eigenvalues --- 0.02100 0.02150 0.02158 0.02168 0.02187 Eigenvalues --- 0.02187 0.02212 0.02217 0.02218 0.02357 Eigenvalues --- 0.02389 0.02400 0.02452 0.02515 0.02600 Eigenvalues --- 0.02842 0.02934 0.03249 0.04104 0.04722 Eigenvalues --- 0.04998 0.05367 0.05751 0.06524 0.06614 Eigenvalues --- 0.07671 0.07842 0.09211 0.09843 0.12173 Eigenvalues --- 0.12945 0.15462 0.15876 0.15886 0.15967 Eigenvalues --- 0.16000 0.16001 0.16008 0.16053 0.16168 Eigenvalues --- 0.16478 0.17181 0.17839 0.20352 0.20882 Eigenvalues --- 0.21995 0.22228 0.22867 0.22913 0.23454 Eigenvalues --- 0.23842 0.23924 0.24227 0.24574 0.24875 Eigenvalues --- 0.25004 0.25013 0.25385 0.25887 0.27060 Eigenvalues --- 0.28599 0.30238 0.30670 0.31141 0.31816 Eigenvalues --- 0.32730 0.33306 0.34529 0.34730 0.34979 Eigenvalues --- 0.35104 0.35130 0.35246 0.35355 0.35409 Eigenvalues --- 0.35426 0.35439 0.35582 0.35676 0.35773 Eigenvalues --- 0.35938 0.35975 0.36659 0.39814 0.41040 Eigenvalues --- 0.41985 0.42541 0.43766 0.45814 0.46668 Eigenvalues --- 0.46770 0.47835 0.48066 0.49220 0.49732 Eigenvalues --- 0.50270 0.51111 0.52178 0.52406 0.53665 Eigenvalues --- 0.54654 0.56481 0.56783 0.58033 0.60088 Eigenvalues --- 0.64263 0.67698 1.28646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.56378837D-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: 1.23497 -0.23497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 -0.00000 3.23938 R3 2.53826 0.00000 -0.00000 0.00000 -0.00000 2.53826 R4 2.55199 -0.00000 0.00000 -0.00000 0.00000 2.55199 R5 1.84817 0.00000 -0.00000 0.00000 -0.00000 1.84817 R6 2.59881 0.00000 0.00000 0.00001 0.00001 2.59882 R7 2.56063 -0.00000 0.00000 -0.00000 0.00000 2.56063 R8 2.50038 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60226 -0.00001 0.00000 -0.00001 -0.00001 2.60226 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04005 R18 2.86831 -0.00000 0.00000 -0.00001 -0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98046 -0.00000 -0.00001 -0.00002 -0.00003 2.98044 R22 2.77267 0.00000 -0.00000 0.00001 0.00000 2.77268 R23 2.79033 -0.00000 -0.00001 0.00000 -0.00001 2.79032 R24 2.77299 0.00000 -0.00001 0.00000 -0.00001 2.77298 R25 2.99781 0.00000 0.00002 0.00002 0.00004 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73308 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00001 0.00000 0.00001 2.55777 R30 2.05749 0.00000 -0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00001 0.00000 0.00001 2.52999 R32 2.79176 -0.00000 -0.00000 -0.00001 -0.00001 2.79175 R33 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64574 -0.00001 0.00000 -0.00001 -0.00001 2.64573 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 -0.00000 0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 -0.00000 0.00000 0.00000 2.71217 R45 2.61920 0.00000 0.00000 0.00000 0.00000 2.61920 R46 2.04855 0.00000 -0.00000 0.00000 -0.00000 2.04855 R47 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55423 -0.00000 0.00000 -0.00001 -0.00001 1.55422 A2 1.86623 0.00000 0.00000 0.00001 0.00001 1.86624 A3 1.79424 -0.00000 -0.00001 -0.00000 -0.00001 1.79423 A4 1.79369 0.00000 -0.00000 0.00001 0.00000 1.79369 A5 1.91038 -0.00000 0.00000 -0.00001 -0.00000 1.91038 A6 2.09528 0.00000 -0.00001 0.00000 -0.00000 2.09528 A7 2.27724 0.00000 0.00000 0.00000 0.00001 2.27725 A8 1.94935 0.00000 -0.00000 0.00000 0.00000 1.94935 A9 2.00031 -0.00000 0.00001 -0.00000 0.00000 2.00031 A10 2.15898 -0.00000 -0.00000 -0.00000 -0.00001 2.15898 A11 2.12389 0.00000 -0.00000 0.00001 0.00000 2.12390 A12 1.92612 0.00000 0.00000 0.00001 0.00001 1.92613 A13 2.21296 -0.00000 0.00000 -0.00001 -0.00000 2.21295 A14 2.14410 0.00000 -0.00001 0.00000 -0.00001 2.14410 A15 1.92421 -0.00000 0.00000 -0.00001 -0.00000 1.92421 A16 1.89022 0.00000 0.00000 -0.00000 0.00000 1.89022 A17 1.90538 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87532 0.00000 -0.00000 0.00001 0.00000 1.87532 A20 1.90549 0.00000 -0.00000 0.00000 0.00000 1.90549 A21 1.97552 -0.00000 0.00000 -0.00001 -0.00000 1.97551 A22 2.00424 0.00000 -0.00000 -0.00000 -0.00000 2.00424 A23 2.00832 0.00000 -0.00001 0.00000 -0.00000 2.00832 A24 2.11404 0.00000 -0.00001 -0.00000 -0.00001 2.11403 A25 2.11309 0.00000 0.00000 0.00001 0.00001 2.11309 A26 2.02383 0.00000 0.00001 0.00001 0.00001 2.02384 A27 2.16545 -0.00000 0.00001 0.00000 0.00001 2.16546 A28 1.95343 0.00000 0.00000 0.00000 0.00000 1.95344 A29 2.07612 0.00000 -0.00000 0.00000 0.00000 2.07612 A30 2.09340 -0.00000 -0.00002 -0.00002 -0.00003 2.09337 A31 2.09789 -0.00000 0.00000 -0.00001 -0.00000 2.09788 A32 2.08333 0.00000 -0.00000 0.00000 0.00000 2.08333 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10734 -0.00000 -0.00000 -0.00000 -0.00001 2.10734 A35 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A36 2.08424 0.00000 -0.00000 0.00000 -0.00000 2.08424 A37 2.04373 0.00000 0.00001 0.00000 0.00001 2.04375 A38 2.06030 0.00000 -0.00001 0.00000 -0.00000 2.06030 A39 2.16563 -0.00000 -0.00000 -0.00001 -0.00001 2.16562 A40 2.11664 -0.00000 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-0.00000 -0.00000 -0.00163 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00149 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-2.351447D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726338 5.241532 7.313106 2 9 0 -1.081830 8.017466 3.887059 3 9 0 3.941799 9.708297 4.064305 4 8 0 3.113847 5.632913 4.849530 5 1 0 3.282452 5.418406 3.910349 6 7 0 5.207315 7.486040 0.927504 7 7 0 4.350341 6.048608 2.434510 8 7 0 4.957683 7.084065 3.062170 9 7 0 2.066898 7.504839 8.473754 10 7 0 -0.539683 9.410665 15.374293 11 6 0 4.524154 6.338676 1.157599 12 6 0 5.457534 7.928301 2.149189 13 6 0 4.960723 7.154441 4.513402 14 6 0 3.562387 6.916800 5.053797 15 6 0 2.450088 8.030612 4.955258 16 6 0 1.092136 7.559744 4.616846 17 6 0 0.152664 8.435766 4.211423 18 6 0 0.395225 9.854373 4.354412 19 6 0 1.684926 10.264540 4.333458 20 6 0 2.693199 9.394738 4.472234 21 6 0 3.119047 7.538234 6.306816 22 6 0 2.337736 6.872015 7.368986 23 6 0 1.066211 5.465755 8.879141 24 6 0 1.345627 6.720372 9.345913 25 6 0 0.942348 7.281868 10.649932 26 6 0 0.409379 6.470457 11.659519 27 6 0 0.024465 7.012815 12.874950 28 6 0 0.174923 8.386293 13.099451 29 6 0 0.712914 9.206800 12.101949 30 6 0 1.092219 8.653160 10.889237 31 6 0 -0.220197 8.952789 14.357549 32 1 0 4.145159 5.699287 0.373723 33 1 0 5.982939 8.833368 2.414202 34 1 0 0.855976 6.508119 4.712467 35 1 0 -0.443366 10.491940 4.629564 36 1 0 3.764829 8.310526 6.711826 37 1 0 0.507983 4.673833 9.356475 38 1 0 0.301221 5.402468 11.506804 39 1 0 -0.385896 6.377348 13.651267 40 1 0 0.830095 10.270011 12.278028 41 1 0 1.509219 9.282365 10.112212 42 1 0 5.360228 8.120706 4.807161 43 1 0 5.603742 6.364646 4.909628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227754 0.000000 3 F 5.951047 5.303506 0.000000 4 O 2.854393 4.920990 4.232120 0.000000 5 H 3.745868 5.079627 4.342995 0.978010 0.000000 6 N 7.611237 6.970991 4.047157 4.816532 4.108232 7 N 5.597987 5.957749 4.026967 2.744821 1.927599 8 N 5.648625 6.166635 2.987120 2.949615 2.510025 9 N 2.566251 5.587042 5.273871 4.211318 5.162891 10 N 9.354104 11.584104 12.169145 11.763941 12.726699 11 C 6.849946 6.457193 4.488031 4.014652 3.156953 12 C 6.914231 6.766936 3.022170 4.248943 3.759287 13 C 4.686022 6.135924 2.786050 2.416399 2.488792 14 C 3.358880 4.913399 2.985884 1.375238 1.905524 15 C 3.723201 3.689941 2.415290 2.490123 2.933988 16 C 3.611943 2.338424 3.611394 2.802523 3.143557 17 C 4.722290 1.343191 3.999815 4.126956 4.357830 18 C 5.639507 2.402985 3.561417 5.045470 5.311410 19 C 5.840430 3.592151 2.339941 4.874434 5.120168 20 C 5.123914 4.060807 1.350454 3.804028 4.058837 21 C 2.868291 4.871576 3.227220 2.398740 3.203658 22 C 1.742242 5.012913 4.640951 2.912967 3.868803 23 C 1.714208 6.003848 7.032127 4.523109 5.440851 24 C 2.542482 6.113434 6.600241 4.952436 5.915384 25 C 3.988987 7.097524 7.632479 6.409299 7.373639 26 C 4.704886 8.063999 8.980472 7.375064 8.331327 27 C 6.080126 9.111278 10.011922 8.709522 9.670610 28 C 6.765960 9.305033 9.877799 9.180390 10.144195 29 C 6.299476 8.492351 8.676457 8.434140 9.383857 30 C 4.982973 7.359422 7.470817 7.048895 7.997852 31 C 8.196744 10.547436 11.128516 10.608480 11.571708 32 H 7.363101 6.711102 5.452881 4.593567 3.651147 33 H 7.417492 7.262641 2.766694 4.940184 4.603591 34 H 3.020777 2.591239 4.492612 2.425438 2.778247 35 H 6.282977 2.661197 4.490355 6.025968 6.335593 36 H 3.733056 5.617410 2.999075 3.325888 4.055283 37 H 2.445819 6.604687 8.071182 5.293667 6.157302 38 H 4.432152 8.173834 9.337278 7.230717 8.160523 39 H 6.776717 9.925425 11.033313 9.501207 10.452839 40 H 7.123154 8.895942 8.801334 9.049905 9.978487 41 H 4.920413 6.860469 6.532690 6.602207 7.519152 42 H 5.270157 6.508252 2.254821 3.352184 3.524748 43 H 4.698122 6.962351 3.828398 2.595886 2.698576 6 7 8 9 10 6 N 0.000000 7 N 2.252040 0.000000 8 N 2.186481 1.354619 0.000000 9 N 8.173644 6.618699 6.149709 0.000000 10 N 15.666585 14.235650 13.682926 7.618653 0.000000 11 C 1.355026 1.320929 2.090680 7.805393 15.401102 12 C 1.323147 2.200120 1.340194 7.188592 14.596828 13 C 3.609631 2.432535 1.452941 4.917457 12.381598 14 C 4.478406 2.869720 2.437500 3.778674 11.382398 15 C 4.911381 3.727394 3.281427 3.578140 10.927011 16 C 5.527330 4.202621 4.193536 3.978556 11.036820 17 C 6.102098 5.145525 5.122117 4.764282 11.226729 18 C 6.364661 5.814879 5.491859 5.028298 11.068365 19 C 5.632744 5.337089 4.737354 4.990380 11.295044 20 C 4.746474 4.253825 3.529217 4.469467 11.371309 21 C 5.770666 4.327796 3.756937 2.409097 9.955473 22 C 7.078432 5.392368 5.045567 1.301665 8.877456 23 C 9.190148 7.256617 7.183288 2.307288 7.767124 24 C 9.293465 7.566179 7.257041 1.377056 6.865380 25 C 10.618721 8.979337 8.586976 2.459691 5.389600 26 C 11.799481 10.040415 9.745666 3.737167 4.831675 27 C 13.031782 11.342208 10.983277 4.876900 3.509225 28 C 13.201959 11.689305 11.194535 5.074801 2.595169 29 C 12.166712 10.801130 10.209881 4.230100 3.509814 30 C 10.841232 9.427696 8.869433 2.846611 4.832458 31 C 14.559374 13.095150 12.565356 6.476605 1.159952 32 H 2.151124 2.100230 3.131382 8.555097 16.147420 33 H 2.151083 3.228107 2.128631 7.336111 14.520393 34 H 5.849481 4.196525 4.458609 4.075176 11.137646 35 H 7.393976 6.895004 6.575839 5.477407 10.799427 36 H 6.018216 4.873862 4.030769 2.576138 9.735372 37 H 10.051855 8.035379 8.076343 3.350226 7.729768 38 H 11.846207 9.955872 9.788884 4.091085 5.632959 39 H 13.943004 12.180133 11.882014 5.839013 3.491917 40 H 12.479782 11.274184 10.588639 4.862959 3.493082 41 H 10.062880 8.802060 8.150307 2.480957 5.648359 42 H 3.934200 3.308011 2.069218 4.966811 12.171163 43 H 4.155959 2.792329 2.085200 5.149010 12.511160 11 12 13 14 15 11 C 0.000000 12 C 2.093169 0.000000 13 C 3.481017 2.536767 0.000000 14 C 4.054575 3.612681 1.517842 0.000000 15 C 4.646139 4.114513 2.695589 1.577179 0.000000 16 C 5.023559 5.028108 3.891136 2.589680 1.476575 17 C 5.730056 5.714190 4.985019 3.826625 2.448591 18 C 6.295061 5.848054 5.306476 4.376002 2.812398 19 C 5.793073 4.945868 4.520612 3.905266 2.441831 20 C 4.866078 3.897246 3.187835 2.689587 1.467398 21 C 5.470622 4.786078 2.599115 1.467238 1.586396 22 C 6.606527 6.172128 3.887697 2.619518 2.679748 23 C 8.505385 8.404767 6.089217 4.792670 4.887787 24 C 8.791883 8.376139 6.050661 4.834756 4.713217 25 C 10.189373 9.647145 7.336250 6.189879 5.938283 26 C 11.280030 10.865338 8.499974 7.333229 7.179533 27 C 12.569725 12.058122 9.710931 8.584669 8.345123 28 C 12.873088 12.166511 9.906643 8.852507 8.463496 29 C 11.938613 11.099703 8.935441 7.939776 7.448247 30 C 10.575433 9.796419 7.606756 6.570314 6.119108 31 C 14.268186 13.502973 11.268683 10.247585 9.817531 32 H 1.080239 3.137373 4.463133 4.870837 5.412837 33 H 3.151284 1.079550 2.875823 4.061990 4.425202 34 H 5.110903 5.455424 4.160085 2.758294 2.217685 35 H 7.347135 6.895297 6.352682 5.385876 3.812649 36 H 5.942576 4.881496 2.756767 2.175434 2.211883 37 H 9.280243 9.329233 7.031050 5.733527 5.866042 38 H 11.216760 10.978723 8.584174 7.387131 7.378857 39 H 13.423927 12.994188 10.615591 9.476098 9.294980 40 H 12.359831 11.379376 9.330503 8.420152 7.827021 41 H 9.896475 8.990685 6.912858 5.949702 5.389461 42 H 4.146559 2.666703 1.086078 2.177716 2.915298 43 H 3.904345 3.175912 1.092815 2.119620 3.566940 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412443 1.446281 0.000000 19 C 2.783457 2.388961 1.353516 0.000000 20 C 2.439574 2.727997 2.346451 1.338815 0.000000 21 C 2.639097 3.741078 4.073769 3.658359 2.644551 22 C 3.098187 4.146090 4.664275 4.598892 3.857675 23 C 4.748960 5.607417 6.339035 6.638853 6.124119 24 C 4.809664 5.543350 5.969950 6.148247 5.720221 25 C 6.041338 6.588587 6.822807 7.024641 6.759708 26 C 7.159046 7.707301 8.050819 8.348249 8.088531 27 C 8.344779 8.780543 8.989521 9.289129 9.132434 28 C 8.571992 8.888194 8.870147 9.091235 9.043647 29 C 7.673549 7.947879 7.781041 7.900194 7.884757 30 C 6.366980 6.747090 6.680767 6.776878 6.655148 31 C 9.926938 10.166131 10.062522 10.287497 10.315167 32 H 5.548544 6.177076 6.868233 6.524859 5.706342 33 H 5.513049 6.113934 6.002451 4.919828 3.920844 34 H 1.082049 2.112230 3.396750 3.865424 3.430113 35 H 3.309940 2.181271 1.088777 2.160792 3.326657 36 H 3.477916 4.394933 4.392619 3.714943 2.709185 37 H 5.579767 6.383569 7.202176 7.607358 7.135680 38 H 7.262982 7.902250 8.425260 8.775607 8.434747 39 H 9.230568 9.676662 9.956473 10.306315 10.141012 40 H 8.130678 8.300211 7.946418 7.990429 8.072651 41 H 5.774117 6.113615 5.892405 5.864259 5.764008 42 H 4.309003 5.250989 5.278431 4.281151 2.974622 43 H 4.676385 5.872928 6.294054 5.558620 4.224220 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889236 2.423822 0.000000 24 C 3.612482 2.217096 1.367485 0.000000 25 C 4.864812 3.588829 2.539549 1.475932 0.000000 26 C 6.093757 4.721068 3.028425 2.508345 1.400611 27 C 7.279621 5.973834 4.409662 3.779563 2.421902 28 C 7.451642 6.309440 5.209123 4.270233 2.794431 29 C 6.492854 5.521975 4.950427 3.765419 2.422056 30 C 5.133193 4.137143 3.768383 2.486309 1.400060 31 C 8.829826 7.727397 6.620213 5.705435 4.229648 32 H 6.295730 7.319547 9.048568 9.454109 10.879477 33 H 5.003168 6.456337 8.792637 8.603373 9.779670 34 H 2.953739 3.063515 4.300220 4.664078 5.988291 35 H 4.922230 5.323797 6.752797 6.298346 6.962011 36 H 1.085128 2.130203 4.480236 3.914018 4.953101 37 H 4.931822 3.482831 1.080096 2.211353 2.943391 38 H 6.288204 4.840300 2.737486 2.738085 2.162734 39 H 8.220294 6.865123 5.070779 4.653161 3.404468 40 H 6.953941 6.157764 5.889743 4.632819 3.404747 41 H 4.484928 3.744531 4.035249 2.679138 2.147667 42 H 2.758827 4.154231 6.486013 6.219181 7.372874 43 H 3.082718 4.119789 6.095427 6.159441 7.451240 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408070 1.399814 0.000000 29 C 2.788449 2.425915 1.399170 0.000000 30 C 2.413254 2.788169 2.407841 1.386023 0.000000 31 C 3.719907 2.453866 1.435217 2.454170 3.720404 32 H 11.913016 13.228233 13.598784 12.713545 11.341156 33 H 11.050964 12.175593 12.169941 11.034720 9.786614 34 H 6.961494 8.220234 8.621651 7.868150 6.542896 35 H 8.143695 8.961560 8.749573 7.669753 6.702435 36 H 6.254963 7.325194 7.327682 6.258667 4.971016 37 H 2.922601 4.252563 5.282344 5.303528 4.304153 38 H 1.084260 2.131111 3.384625 3.872548 3.402067 39 H 2.146669 1.083920 2.157517 3.407869 3.872074 40 H 3.872489 3.408032 2.156938 1.084045 2.147478 41 H 3.392733 3.871443 3.392181 2.144496 1.083308 42 H 8.613306 9.735862 9.783660 8.717284 7.449231 43 H 8.517843 9.746529 10.031567 9.150274 7.832423 31 32 33 34 35 31 C 0.000000 32 H 15.006299 0.000000 33 H 13.458704 4.166947 0.000000 34 H 10.008105 5.504329 6.080671 0.000000 35 H 9.851522 7.882656 6.996863 4.191180 0.000000 36 H 8.645809 6.865476 4.864458 3.963273 5.177190 37 H 6.621968 9.745278 9.770979 5.005248 7.556396 38 H 4.582947 11.781742 11.257371 6.906029 8.587990 39 H 2.675666 14.045760 13.147841 9.025601 9.915861 40 H 2.676302 13.175494 11.220999 8.449273 7.756930 41 H 4.595910 10.706297 8.914882 6.105768 5.944333 42 H 11.092494 5.195675 2.573307 4.785153 6.271841 43 H 11.396490 4.810883 3.530655 4.754024 7.326699 36 37 38 39 40 36 H 0.000000 37 H 5.552184 0.000000 38 H 6.591297 2.279819 0.000000 39 H 8.313936 4.705977 2.453821 0.000000 40 H 6.590513 6.321111 4.956558 4.303167 0.000000 41 H 4.194624 4.776210 4.296248 4.955350 2.475362 42 H 2.491802 7.491426 8.824261 10.689969 8.997526 43 H 3.227378 6.971374 8.518524 10.596800 9.609002 41 42 43 41 H 0.000000 42 H 6.657573 0.000000 43 H 7.234990 1.775823 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258473 0.0643672 0.0619599 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8566818877 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8225343663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000112 0.000051 -0.000030 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3153 488. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 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 0.000001532 -0.000000596 -0.000001434 2 9 -0.000001148 -0.000002629 -0.000000240 3 9 -0.000003136 0.000001868 0.000000799 4 8 0.000000954 -0.000001007 0.000005029 5 1 0.000001370 0.000000911 -0.000003493 6 7 -0.000004339 0.000001123 0.000000967 7 7 0.000005049 0.000001136 -0.000001588 8 7 -0.000003766 0.000004252 0.000000777 9 7 -0.000000782 -0.000002298 0.000000549 10 7 -0.000000506 -0.000003185 -0.000002241 11 6 -0.000000144 0.000001693 -0.000001934 12 6 0.000006113 -0.000001791 0.000003683 13 6 -0.000002866 -0.000000126 0.000000660 14 6 0.000003202 0.000007427 -0.000003721 15 6 -0.000002265 -0.000004093 0.000001284 16 6 -0.000000520 -0.000000771 -0.000000031 17 6 0.000001608 0.000002030 0.000000601 18 6 -0.000000269 -0.000003843 -0.000000368 19 6 -0.000003027 -0.000001435 -0.000000105 20 6 0.000001632 0.000005761 -0.000000403 21 6 -0.000003968 -0.000002534 0.000002927 22 6 0.000001371 -0.000000255 0.000000520 23 6 0.000002563 0.000001549 -0.000000734 24 6 0.000000733 0.000001255 -0.000000184 25 6 0.000000540 0.000000364 0.000000290 26 6 0.000001190 0.000001442 -0.000001207 27 6 0.000001381 0.000001613 -0.000001189 28 6 -0.000000609 -0.000002593 -0.000000584 29 6 -0.000002187 -0.000003889 0.000001859 30 6 -0.000000483 -0.000004152 -0.000001066 31 6 -0.000001631 0.000000701 0.000004365 32 1 0.000001035 0.000001351 -0.000001441 33 1 -0.000000706 0.000003775 -0.000000869 34 1 -0.000000087 -0.000000932 -0.000000198 35 1 -0.000001113 -0.000000221 0.000000375 36 1 -0.000000061 0.000002754 -0.000000640 37 1 0.000001389 -0.000002045 -0.000000112 38 1 0.000001192 -0.000002586 -0.000000518 39 1 0.000000310 -0.000001750 0.000000824 40 1 -0.000001626 -0.000000580 0.000000593 41 1 -0.000000486 -0.000000452 -0.000000943 42 1 -0.000000279 0.000002249 -0.000000138 43 1 0.000002836 0.000000508 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007427 RMS 0.000002178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004581 RMS 0.000001093 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.01D-09 DEPred=-2.35D-09 R= 8.57D-01 Trust test= 8.57D-01 RLast= 4.50D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00168 0.00227 0.00811 0.01071 0.01092 Eigenvalues --- 0.01239 0.01465 0.01482 0.01594 0.01788 Eigenvalues --- 0.01832 0.01877 0.01922 0.02047 0.02091 Eigenvalues --- 0.02100 0.02150 0.02156 0.02168 0.02187 Eigenvalues --- 0.02188 0.02212 0.02217 0.02220 0.02368 Eigenvalues --- 0.02387 0.02411 0.02450 0.02520 0.02601 Eigenvalues --- 0.02797 0.03004 0.03450 0.04497 0.04576 Eigenvalues --- 0.05320 0.05719 0.05939 0.06499 0.06612 Eigenvalues --- 0.07784 0.07882 0.09250 0.09837 0.12160 Eigenvalues --- 0.12927 0.15359 0.15876 0.15956 0.15989 Eigenvalues --- 0.16000 0.16002 0.16015 0.16061 0.16118 Eigenvalues --- 0.16462 0.17383 0.17736 0.20340 0.20881 Eigenvalues --- 0.22000 0.22487 0.22803 0.22915 0.23689 Eigenvalues --- 0.23821 0.24034 0.24236 0.24500 0.24903 Eigenvalues --- 0.24985 0.25006 0.25518 0.25889 0.26599 Eigenvalues --- 0.28681 0.30096 0.30510 0.31187 0.32263 Eigenvalues --- 0.32931 0.33379 0.34489 0.34692 0.34984 Eigenvalues --- 0.35086 0.35118 0.35251 0.35356 0.35404 Eigenvalues --- 0.35432 0.35435 0.35590 0.35722 0.35775 Eigenvalues --- 0.35944 0.35980 0.36998 0.40026 0.41295 Eigenvalues --- 0.41984 0.42545 0.43568 0.45824 0.46571 Eigenvalues --- 0.46715 0.47831 0.48059 0.49027 0.49560 Eigenvalues --- 0.50290 0.50972 0.51185 0.52470 0.53650 Eigenvalues --- 0.54575 0.56418 0.56704 0.57887 0.60344 Eigenvalues --- 0.64278 0.69477 1.28646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.48145160D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86879 0.13121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23938 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53826 0.00000 0.00000 0.00000 0.00000 2.53826 R4 2.55199 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84817 0.00000 0.00000 0.00000 0.00000 1.84817 R6 2.59882 0.00000 -0.00000 0.00001 0.00001 2.59883 R7 2.56063 -0.00000 -0.00000 -0.00000 -0.00000 2.56063 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60226 -0.00000 0.00000 -0.00001 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06513 R21 2.98044 0.00000 0.00000 -0.00001 -0.00001 2.98043 R22 2.77268 0.00000 -0.00000 0.00001 0.00001 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77298 0.00000 0.00000 0.00001 0.00001 2.77299 R25 2.99785 -0.00000 -0.00001 0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 -0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 -0.00000 -0.00000 2.52999 R32 2.79175 -0.00000 0.00000 -0.00001 -0.00000 2.79174 R33 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 -0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00001 -0.00001 2.64573 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04896 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71217 0.00000 -0.00000 0.00000 0.00000 2.71217 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00001 -0.00001 1.55422 A2 1.86624 -0.00000 -0.00000 -0.00001 -0.00001 1.86623 A3 1.79423 0.00000 0.00000 0.00000 0.00000 1.79423 A4 1.79369 0.00000 -0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 0.00000 1.91038 A6 2.09528 0.00000 0.00000 0.00001 0.00001 2.09529 A7 2.27725 -0.00000 -0.00000 -0.00001 -0.00001 2.27724 A8 1.94935 0.00000 -0.00000 0.00000 0.00000 1.94935 A9 2.00031 -0.00000 -0.00000 -0.00000 -0.00000 2.00031 A10 2.15898 0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 -0.00000 0.00001 0.00001 2.12390 A12 1.92613 -0.00000 -0.00000 0.00000 -0.00000 1.92613 A13 2.21295 -0.00000 0.00000 -0.00001 -0.00001 2.21295 A14 2.14410 0.00000 0.00000 0.00001 0.00001 2.14411 A15 1.92421 0.00000 0.00000 0.00001 0.00001 1.92421 A16 1.89022 -0.00000 -0.00000 -0.00001 -0.00001 1.89022 A17 1.90538 -0.00000 0.00000 -0.00001 -0.00001 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87532 0.00000 -0.00000 0.00001 0.00001 1.87533 A20 1.90549 0.00000 -0.00000 0.00000 0.00000 1.90549 A21 1.97551 -0.00000 0.00000 -0.00001 -0.00001 1.97551 A22 2.00424 -0.00000 0.00000 0.00000 0.00000 2.00424 A23 2.00832 -0.00000 0.00000 -0.00001 -0.00001 2.00831 A24 2.11403 0.00000 0.00000 0.00001 0.00001 2.11404 A25 2.11309 0.00000 -0.00000 0.00001 0.00000 2.11310 A26 2.02384 -0.00000 -0.00000 0.00001 0.00000 2.02384 A27 2.16546 0.00000 -0.00000 0.00000 -0.00000 2.16546 A28 1.95344 -0.00000 -0.00000 0.00000 0.00000 1.95344 A29 2.07612 -0.00000 -0.00000 0.00000 0.00000 2.07612 A30 2.09337 -0.00000 0.00000 -0.00001 -0.00001 2.09336 A31 2.09788 -0.00000 0.00000 -0.00000 0.00000 2.09788 A32 2.08333 0.00000 -0.00000 0.00000 0.00000 2.08334 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10734 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A35 2.07542 0.00000 -0.00000 0.00000 0.00000 2.07543 A36 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A37 2.04375 0.00000 -0.00000 0.00000 -0.00000 2.04375 A38 2.06030 0.00000 0.00000 0.00001 0.00001 2.06030 A39 2.16562 -0.00000 0.00000 -0.00001 -0.00001 2.16561 A40 2.11662 0.00000 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0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.758546D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726382 5.241498 7.313116 2 9 0 -1.081847 8.017447 3.887119 3 9 0 3.941771 9.708312 4.064322 4 8 0 3.113859 5.632906 4.849524 5 1 0 3.282419 5.418427 3.910326 6 7 0 5.207353 7.486049 0.927489 7 7 0 4.350306 6.048642 2.434474 8 7 0 4.957675 7.084074 3.062149 9 7 0 2.066923 7.504813 8.473759 10 7 0 -0.539733 9.410728 15.374245 11 6 0 4.524133 6.338719 1.157566 12 6 0 5.457601 7.928278 2.149181 13 6 0 4.960719 7.154441 4.513382 14 6 0 3.562390 6.916800 5.053786 15 6 0 2.450085 8.030601 4.955275 16 6 0 1.092129 7.559730 4.616871 17 6 0 0.152648 8.435753 4.211474 18 6 0 0.395202 9.854359 4.354484 19 6 0 1.684899 10.264532 4.333517 20 6 0 2.693183 9.394742 4.472270 21 6 0 3.119060 7.538215 6.306822 22 6 0 2.337767 6.871986 7.368995 23 6 0 1.066251 5.465728 8.879150 24 6 0 1.345652 6.720351 9.345918 25 6 0 0.942358 7.281859 10.649926 26 6 0 0.409357 6.470468 11.659512 27 6 0 0.024427 7.012843 12.874932 28 6 0 0.174901 8.386318 13.099427 29 6 0 0.712923 9.206804 12.101927 30 6 0 1.092245 8.653148 10.889224 31 6 0 -0.220234 8.952832 14.357515 32 1 0 4.145116 5.699356 0.373678 33 1 0 5.983044 8.833322 2.414201 34 1 0 0.855974 6.508102 4.712474 35 1 0 -0.443383 10.491919 4.629670 36 1 0 3.764836 8.310517 6.711825 37 1 0 0.508026 4.673803 9.356483 38 1 0 0.301184 5.402479 11.506803 39 1 0 -0.385959 6.377389 13.651247 40 1 0 0.830117 10.270015 12.278000 41 1 0 1.509270 9.282339 10.112201 42 1 0 5.360223 8.120707 4.807140 43 1 0 5.603749 6.364645 4.909596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227763 0.000000 3 F 5.951054 5.303505 0.000000 4 O 2.854396 4.920997 4.232129 0.000000 5 H 3.745869 5.079593 4.342991 0.978012 0.000000 6 N 7.611268 6.971071 4.047205 4.816556 4.108254 7 N 5.598000 5.957740 4.026970 2.744832 1.927614 8 N 5.648634 6.166651 2.987145 2.949620 2.510034 9 N 2.566253 5.587022 5.273860 4.211317 5.162883 10 N 9.354119 11.584005 12.169092 11.763946 12.726694 11 C 6.849971 6.457213 4.488043 4.014673 3.156973 12 C 6.914261 6.767035 3.022255 4.248966 3.759309 13 C 4.686022 6.135926 2.786066 2.416393 2.488798 14 C 3.358889 4.913397 2.985885 1.375241 1.905521 15 C 3.723205 3.689942 2.415293 2.490124 2.933965 16 C 3.611954 2.338421 3.611395 2.802530 3.143526 17 C 4.722297 1.343192 3.999814 4.126964 4.357800 18 C 5.639506 2.402987 3.561415 5.045476 5.311383 19 C 5.840428 3.592150 2.339940 4.874438 5.120146 20 C 5.123919 4.060812 1.350452 3.804037 4.058826 21 C 2.868290 4.871575 3.227225 2.398739 3.203651 22 C 1.742241 5.012914 4.640953 2.912966 3.868797 23 C 1.714209 6.003829 7.032119 4.523110 5.440850 24 C 2.542488 6.113403 6.600228 4.952439 5.915381 25 C 3.988993 7.097468 7.632453 6.409300 7.373634 26 C 4.704899 8.063927 8.980451 7.375078 8.331335 27 C 6.080140 9.111193 10.011892 8.709534 9.670616 28 C 6.765972 9.304950 9.877758 9.180395 10.144192 29 C 6.299480 8.492281 8.676408 8.434132 9.383839 30 C 4.982974 7.359366 7.470774 7.048884 7.997831 31 C 8.196760 10.547346 11.128471 10.608486 11.571705 32 H 7.363132 6.711107 5.452882 4.593594 3.651171 33 H 7.417529 7.262770 2.766822 4.940211 4.603616 34 H 3.020801 2.591232 4.492615 2.425448 2.778213 35 H 6.282968 2.661208 4.490349 6.025970 6.335565 36 H 3.733058 5.617401 2.999068 3.325889 4.055282 37 H 2.445817 6.604665 8.071175 5.293668 6.157300 38 H 4.432168 8.173764 9.337270 7.230740 8.160544 39 H 6.776734 9.925333 11.033287 9.501226 10.452853 40 H 7.123156 8.895873 8.801274 9.049890 9.978460 41 H 4.920407 6.860428 6.532638 6.602184 7.519117 42 H 5.270158 6.508254 2.254833 3.352179 3.524751 43 H 4.698121 6.962357 3.828416 2.595882 2.698600 6 7 8 9 10 6 N 0.000000 7 N 2.252037 0.000000 8 N 2.186480 1.354618 0.000000 9 N 8.173667 6.618703 6.149715 0.000000 10 N 15.666593 14.235651 13.682928 7.618653 0.000000 11 C 1.355025 1.320929 2.090681 7.805404 15.401101 12 C 1.323148 2.200119 1.340193 7.188623 14.596848 13 C 3.609628 2.432540 1.452941 4.917459 12.381606 14 C 4.478423 2.869722 2.437503 3.778676 11.382396 15 C 4.911428 3.727390 3.281440 3.578127 10.926971 16 C 5.527390 4.202614 4.193550 3.978545 11.036768 17 C 6.102175 5.145519 5.122136 4.764260 11.226639 18 C 6.364745 5.814875 5.491882 5.028264 11.068244 19 C 5.632821 5.337086 4.737378 4.990350 11.294939 20 C 4.746539 4.253828 3.529243 4.469446 11.371238 21 C 5.770694 4.327802 3.756947 2.409092 9.955462 22 C 7.078460 5.392375 5.045575 1.301664 8.877457 23 C 9.190176 7.256628 7.183295 2.307283 7.767140 24 C 9.293491 7.566187 7.257049 1.377053 6.865386 25 C 10.618741 8.979342 8.586982 2.459687 5.389607 26 C 11.799512 10.040435 9.745684 3.737167 4.831681 27 C 13.031808 11.342224 10.983292 4.876899 3.509230 28 C 13.201975 11.689310 11.194540 5.074801 2.595171 29 C 12.166715 10.801119 10.209872 4.230093 3.509815 30 C 10.841236 9.427683 8.869422 2.846602 4.832462 31 C 14.559387 13.095154 12.565361 6.476607 1.159951 32 H 2.151122 2.100235 3.131385 8.555108 16.147418 33 H 2.151082 3.228109 2.128635 7.336156 14.520426 34 H 5.849529 4.196515 4.458617 4.075181 11.137621 35 H 7.394066 6.895002 6.575862 5.477359 10.799266 36 H 6.018235 4.873868 4.030777 2.576136 9.735363 37 H 10.051883 8.035391 8.076350 3.350221 7.729794 38 H 11.846250 9.955906 9.788915 4.091088 5.632966 39 H 13.943037 12.180159 11.882038 5.839015 3.491921 40 H 12.479774 11.274162 10.588620 4.862950 3.493078 41 H 10.062872 8.802032 8.150282 2.480941 5.648363 42 H 3.934190 3.308010 2.069214 4.966815 12.171169 43 H 4.155941 2.792347 2.085197 5.149018 12.511190 11 12 13 14 15 11 C 0.000000 12 C 2.093170 0.000000 13 C 3.481021 2.536761 0.000000 14 C 4.054585 3.612706 1.517839 0.000000 15 C 4.646152 4.114582 2.695591 1.577174 0.000000 16 C 5.023575 5.028187 3.891139 2.589680 1.476577 17 C 5.730077 5.714290 4.985024 3.826623 2.448592 18 C 6.295084 5.848165 5.306482 4.375997 2.812399 19 C 5.793092 4.945977 4.520621 3.905261 2.441831 20 C 4.866099 3.897341 3.187846 2.689587 1.467403 21 C 5.470636 4.786115 2.599119 1.467241 1.586395 22 C 6.606544 6.172161 3.887697 2.619523 2.679748 23 C 8.505405 8.404795 6.089217 4.792674 4.887776 24 C 8.791899 8.376170 6.050665 4.834761 4.713202 25 C 10.189383 9.647173 7.336255 6.189880 5.938258 26 C 11.280053 10.865374 8.499994 7.333242 7.179510 27 C 12.569743 12.058155 9.710950 8.584679 8.345094 28 C 12.873093 12.166536 9.906652 8.852508 8.463463 29 C 11.938603 11.099718 8.935434 7.939764 7.448209 30 C 10.575425 9.796434 7.606746 6.570301 6.119073 31 C 14.268190 13.502997 11.268693 10.247587 9.817496 32 H 1.080240 3.137375 4.463141 4.870848 5.412843 33 H 3.151285 1.079551 2.875821 4.062023 4.425294 34 H 5.110914 5.455487 4.160087 2.758299 2.217689 35 H 7.347162 6.895411 6.352685 5.385867 3.812645 36 H 5.942585 4.881524 2.756774 2.175437 2.211876 37 H 9.280264 9.329261 7.031051 5.733531 5.866031 38 H 11.216798 10.978770 8.584206 7.387155 7.378843 39 H 13.423954 12.994228 10.615618 9.476114 9.294954 40 H 12.359810 11.379381 9.330487 8.420133 7.826978 41 H 9.896453 8.990688 6.912831 5.949675 5.389421 42 H 4.146555 2.666694 1.086079 2.177713 2.915299 43 H 3.904352 3.175877 1.092818 2.119626 3.566945 16 17 18 19 20 16 C 0.000000 17 C 1.346992 0.000000 18 C 2.412441 1.446280 0.000000 19 C 2.783454 2.388957 1.353514 0.000000 20 C 2.439581 2.728002 2.346452 1.338814 0.000000 21 C 2.639099 3.741077 4.073763 3.658354 2.644550 22 C 3.098192 4.146089 4.664267 4.598884 3.857672 23 C 4.748951 5.607398 6.339005 6.638826 6.124104 24 C 4.809648 5.543318 5.969906 6.148209 5.720197 25 C 6.041308 6.588534 6.822736 7.024580 6.759667 26 C 7.159012 7.707237 8.050735 8.348181 8.088491 27 C 8.344737 8.780467 8.989422 9.289048 9.132383 28 C 8.571949 8.888119 8.870046 9.091148 9.043589 29 C 7.673506 7.947809 7.780947 7.900109 7.884694 30 C 6.366944 6.747033 6.680689 6.776806 6.655093 31 C 9.926891 10.166049 10.062412 10.287402 10.315103 32 H 5.548550 6.177083 6.868240 6.524862 5.706351 33 H 5.513152 6.114064 6.002600 4.919979 3.920973 34 H 1.082050 2.112228 3.396749 3.865422 3.430121 35 H 3.309939 2.181275 1.088777 2.160786 3.326653 36 H 3.477913 4.394922 4.392600 3.714924 2.709168 37 H 5.579756 6.383548 7.202144 7.607330 7.135665 38 H 7.262953 7.902193 8.425185 8.775549 8.434719 39 H 9.230526 9.676584 9.956371 10.306232 10.140964 40 H 8.130633 8.300140 7.946322 7.990338 8.072580 41 H 5.774083 6.113567 5.892338 5.864191 5.763948 42 H 4.309005 5.250992 5.278436 4.281158 2.974627 43 H 4.676391 5.872935 6.294062 5.558630 4.224232 21 22 23 24 25 21 C 0.000000 22 C 1.477326 0.000000 23 C 3.889228 2.423815 0.000000 24 C 3.612476 2.217095 1.367485 0.000000 25 C 4.864803 3.588826 2.539553 1.475932 0.000000 26 C 6.093756 4.721071 3.028436 2.508347 1.400610 27 C 7.279617 5.973836 4.409675 3.779566 2.421903 28 C 7.451633 6.309441 5.209135 4.270239 2.794436 29 C 6.492836 5.521968 4.950432 3.765419 2.422056 30 C 5.133173 4.137134 3.768384 2.486305 1.400058 31 C 8.829818 7.727399 6.620228 5.705443 4.229655 32 H 6.295744 7.319565 9.048593 9.454127 10.879488 33 H 5.003220 6.456382 8.792673 8.603415 9.779710 34 H 2.953750 3.063532 4.300227 4.664080 5.988281 35 H 4.922216 5.323779 6.752753 6.298283 6.961914 36 H 1.085129 2.130204 4.480232 3.914016 4.953096 37 H 4.931814 3.482825 1.080097 2.211354 2.943399 38 H 6.288211 4.840308 2.737497 2.738088 2.162733 39 H 8.220295 6.865129 5.070794 4.653166 3.404470 40 H 6.953917 6.157755 5.889747 4.632818 3.404746 41 H 4.484897 3.744514 4.035245 2.679131 2.147663 42 H 2.758833 4.154233 6.486014 6.219187 7.372880 43 H 3.082724 4.119791 6.095433 6.159454 7.451258 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408071 1.399812 0.000000 29 C 2.788443 2.425907 1.399169 0.000000 30 C 2.413249 2.788165 2.407844 1.386025 0.000000 31 C 3.719911 2.453869 1.435219 2.454173 3.720410 32 H 11.913041 13.228252 13.598789 12.713534 11.341147 33 H 11.051011 12.175637 12.169980 11.034749 9.786644 34 H 6.961481 8.220216 8.621633 7.868130 6.542881 35 H 8.143581 8.961426 8.749436 7.669628 6.702332 36 H 6.254968 7.325196 7.327676 6.258649 4.970996 37 H 2.922615 4.252582 5.282364 5.303540 4.304160 38 H 1.084261 2.131113 3.384627 3.872543 3.402063 39 H 2.146672 1.083921 2.157513 3.407862 3.872071 40 H 3.872483 3.408025 2.156934 1.084046 2.147480 41 H 3.392728 3.871441 3.392185 2.144501 1.083309 42 H 8.613325 9.735879 9.783667 8.717277 7.449221 43 H 8.517880 9.746567 10.031595 9.150283 7.832425 31 32 33 34 35 31 C 0.000000 32 H 15.006302 0.000000 33 H 13.458740 4.166948 0.000000 34 H 10.008085 5.504332 6.080753 0.000000 35 H 9.851374 7.882668 6.997015 4.191180 0.000000 36 H 8.645804 6.865485 4.864499 3.963280 5.177161 37 H 6.621992 9.745306 9.771014 5.005252 7.556350 38 H 4.582952 11.781784 11.257426 6.906020 8.587884 39 H 2.675666 14.045790 13.147890 9.025583 9.915720 40 H 2.676302 13.175471 11.221020 8.449252 7.756804 41 H 4.595917 10.706273 8.914902 6.105755 5.944248 42 H 11.092502 5.195672 2.573302 4.785156 6.271841 43 H 11.396520 4.810901 3.530612 4.754030 7.326702 36 37 38 39 40 36 H 0.000000 37 H 5.552182 0.000000 38 H 6.591312 2.279831 0.000000 39 H 8.313943 4.705997 2.453824 0.000000 40 H 6.590486 6.321123 4.956554 4.303160 0.000000 41 H 4.194588 4.776213 4.296244 4.955348 2.475367 42 H 2.491810 7.491428 8.824293 10.689995 8.997508 43 H 3.227391 6.971381 8.518575 10.596850 9.609000 41 42 43 41 H 0.000000 42 H 6.657545 0.000000 43 H 7.234971 1.775826 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258462 0.0643673 0.0619600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8554335776 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8212861168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000071 -0.000048 0.000034 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001492 0.000000670 -0.000000163 2 9 -0.000000765 -0.000001968 -0.000000156 3 9 -0.000001866 0.000001547 0.000000564 4 8 0.000000198 0.000000129 0.000001533 5 1 0.000001326 0.000000084 -0.000001657 6 7 -0.000001525 0.000000995 0.000000727 7 7 0.000000240 0.000002344 -0.000000475 8 7 0.000000145 0.000001928 0.000000556 9 7 -0.000000282 -0.000000933 -0.000000428 10 7 -0.000000802 -0.000002789 -0.000000726 11 6 0.000001784 0.000001180 -0.000001672 12 6 0.000000661 0.000002175 0.000001493 13 6 0.000000160 0.000000322 0.000000816 14 6 0.000003080 0.000004954 -0.000000912 15 6 -0.000002460 -0.000002338 0.000000877 16 6 0.000000549 -0.000000915 -0.000000180 17 6 0.000000380 0.000000833 0.000000190 18 6 -0.000001197 -0.000002464 0.000000340 19 6 -0.000001435 -0.000000953 0.000000432 20 6 -0.000000200 0.000002551 -0.000001384 21 6 -0.000001488 -0.000000506 0.000000974 22 6 0.000001332 0.000000235 -0.000000519 23 6 0.000000884 -0.000000261 0.000000442 24 6 0.000000609 -0.000000524 -0.000000138 25 6 0.000000401 -0.000001012 0.000000234 26 6 0.000000429 -0.000000412 0.000000043 27 6 0.000000880 -0.000001321 -0.000001099 28 6 -0.000000507 -0.000001818 0.000000102 29 6 -0.000001134 -0.000002035 0.000000185 30 6 -0.000000455 -0.000000991 0.000000042 31 6 -0.000001027 -0.000000110 0.000001248 32 1 0.000000988 0.000001459 -0.000000497 33 1 -0.000000758 0.000002874 -0.000000396 34 1 0.000000307 -0.000000739 0.000000092 35 1 -0.000001568 -0.000000811 0.000000016 36 1 -0.000000289 0.000001590 -0.000000436 37 1 0.000001627 -0.000001558 0.000000018 38 1 0.000001141 -0.000001725 -0.000000234 39 1 0.000000545 -0.000001918 0.000000218 40 1 -0.000001480 -0.000000754 0.000000210 41 1 -0.000000871 -0.000000459 -0.000000055 42 1 -0.000000167 0.000001812 -0.000000110 43 1 0.000001116 0.000001630 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004954 RMS 0.000001235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001929 RMS 0.000000428 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -7.94D-10 DEPred=-6.76D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.29D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00170 0.00265 0.00718 0.01068 0.01073 Eigenvalues --- 0.01232 0.01460 0.01527 0.01607 0.01788 Eigenvalues --- 0.01848 0.01876 0.01918 0.02042 0.02091 Eigenvalues --- 0.02100 0.02150 0.02156 0.02176 0.02187 Eigenvalues --- 0.02188 0.02213 0.02217 0.02222 0.02359 Eigenvalues --- 0.02391 0.02431 0.02470 0.02520 0.02596 Eigenvalues --- 0.02812 0.03076 0.03583 0.04386 0.04952 Eigenvalues --- 0.05270 0.05748 0.05896 0.06548 0.06680 Eigenvalues --- 0.07847 0.07953 0.09155 0.09903 0.12117 Eigenvalues --- 0.12979 0.15074 0.15761 0.15880 0.15962 Eigenvalues --- 0.15996 0.16000 0.16004 0.16026 0.16100 Eigenvalues --- 0.16534 0.17462 0.17817 0.20326 0.20887 Eigenvalues --- 0.21983 0.22227 0.22775 0.22920 0.23806 Eigenvalues --- 0.23913 0.24067 0.24322 0.24502 0.24953 Eigenvalues --- 0.24963 0.25009 0.25443 0.25889 0.26893 Eigenvalues --- 0.28951 0.29892 0.30608 0.31153 0.32252 Eigenvalues --- 0.33172 0.33825 0.34377 0.34677 0.34993 Eigenvalues --- 0.35016 0.35112 0.35252 0.35359 0.35391 Eigenvalues --- 0.35426 0.35449 0.35635 0.35737 0.35775 Eigenvalues --- 0.35941 0.35992 0.36968 0.39839 0.40234 Eigenvalues --- 0.41953 0.42546 0.44052 0.45804 0.46341 Eigenvalues --- 0.46674 0.47865 0.48141 0.48613 0.49502 Eigenvalues --- 0.50210 0.50953 0.51240 0.52705 0.53328 Eigenvalues --- 0.55026 0.56403 0.56903 0.57846 0.60442 Eigenvalues --- 0.64315 0.68043 1.28299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.57101717D-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= 1.69945995D-03 Quartic linear search produced a step of 0.12531. Iteration 1 RMS(Cart)= 0.00004736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53826 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84817 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59883 0.00000 0.00000 0.00000 0.00000 2.59883 R7 2.56063 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98043 0.00000 -0.00000 0.00000 0.00000 2.98043 R22 2.77268 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79033 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77299 0.00000 0.00000 0.00000 0.00000 2.77299 R25 2.99785 -0.00000 -0.00000 0.00001 0.00001 2.99786 R26 2.54545 0.00000 -0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00001 -0.00001 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 -0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 -0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 -0.00000 0.00000 -0.00000 1.55422 A2 1.86623 0.00000 -0.00000 0.00000 0.00000 1.86624 A3 1.79423 0.00000 0.00000 0.00000 0.00000 1.79423 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79369 A5 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 -0.00000 -0.00000 0.00000 -0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 -0.00000 -0.00000 0.00000 0.00000 2.00031 A10 2.15897 0.00000 -0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 -0.00000 -0.00000 -0.00000 1.92613 A13 2.21295 -0.00000 -0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89022 A17 1.90537 0.00000 -0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 0.00000 -0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97551 -0.00000 -0.00000 -0.00001 -0.00001 1.97550 A22 2.00424 -0.00000 0.00000 -0.00001 -0.00001 2.00424 A23 2.00831 -0.00000 -0.00000 -0.00001 -0.00001 2.00831 A24 2.11404 0.00000 0.00000 0.00001 0.00001 2.11405 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3.07287 -0.00000 0.00000 -0.00003 -0.00003 3.07284 D77 1.28451 -0.00000 0.00000 -0.00003 -0.00003 1.28447 D78 -1.87393 -0.00000 0.00000 -0.00003 -0.00002 -1.87395 D79 -2.66966 -0.00000 -0.00000 -0.00004 -0.00004 -2.66970 D80 0.45509 -0.00000 0.00000 -0.00004 -0.00003 0.45506 D81 0.00738 0.00000 -0.00000 -0.00000 -0.00000 0.00738 D82 3.13883 0.00000 -0.00000 0.00000 -0.00000 3.13883 D83 -3.12196 -0.00000 -0.00000 -0.00001 -0.00001 -3.12197 D84 0.00949 -0.00000 -0.00000 -0.00001 -0.00001 0.00949 D85 -2.95228 -0.00000 -0.00000 -0.00004 -0.00004 -2.95232 D86 0.18991 -0.00000 -0.00000 -0.00004 -0.00004 0.18987 D87 0.19987 -0.00000 -0.00000 -0.00004 -0.00004 0.19983 D88 -2.94112 -0.00000 -0.00000 -0.00004 -0.00004 -2.94116 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02183 0.00000 0.00000 -0.00000 -0.00000 0.02183 D91 0.00899 -0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12036 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -3.13890 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.792628D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726341 5.241510 7.313106 2 9 0 -1.081837 8.017390 3.887027 3 9 0 3.941763 9.708341 4.064395 4 8 0 3.113866 5.632905 4.849538 5 1 0 3.282438 5.418415 3.910343 6 7 0 5.207345 7.486085 0.927511 7 7 0 4.350331 6.048647 2.434484 8 7 0 4.957680 7.084085 3.062167 9 7 0 2.066914 7.504811 8.473762 10 7 0 -0.539673 9.410724 15.374276 11 6 0 4.524158 6.338733 1.157578 12 6 0 5.457585 7.928309 2.149206 13 6 0 4.960719 7.154443 4.513399 14 6 0 3.562386 6.916807 5.053793 15 6 0 2.450067 8.030593 4.955263 16 6 0 1.092126 7.559704 4.616834 17 6 0 0.152646 8.435716 4.211408 18 6 0 0.395177 9.854321 4.354416 19 6 0 1.684868 10.264520 4.333484 20 6 0 2.693159 9.394742 4.472272 21 6 0 3.119036 7.538219 6.306822 22 6 0 2.337747 6.871988 7.368994 23 6 0 1.066223 5.465736 8.879146 24 6 0 1.345640 6.720353 9.345921 25 6 0 0.942362 7.281860 10.649935 26 6 0 0.409312 6.470481 11.659503 27 6 0 0.024398 7.012858 12.874928 28 6 0 0.174935 8.386321 13.099446 29 6 0 0.713005 9.206793 12.101961 30 6 0 1.092311 8.653137 10.889254 31 6 0 -0.220185 8.952838 14.357539 32 1 0 4.145157 5.699370 0.373682 33 1 0 5.983001 8.833368 2.414228 34 1 0 0.855978 6.508074 4.712437 35 1 0 -0.443424 10.491876 4.629567 36 1 0 3.764795 8.310539 6.711821 37 1 0 0.507998 4.673809 9.356479 38 1 0 0.301086 5.402499 11.506778 39 1 0 -0.386027 6.377412 13.651230 40 1 0 0.830247 10.269997 12.278051 41 1 0 1.509373 9.282320 10.112242 42 1 0 5.360228 8.120705 4.807164 43 1 0 5.603744 6.364639 4.909608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227753 0.000000 3 F 5.951034 5.303520 0.000000 4 O 2.854397 4.920987 4.232144 0.000000 5 H 3.745868 5.079578 4.343030 0.978013 0.000000 6 N 7.611263 6.970998 4.047241 4.816557 4.108261 7 N 5.598012 5.957707 4.027021 2.744844 1.927627 8 N 5.648639 6.166620 2.987184 2.949622 2.510039 9 N 2.566251 5.587084 5.273815 4.211311 5.162881 10 N 9.354124 11.584137 12.169029 11.763944 12.726697 11 C 6.849978 6.457163 4.488098 4.014684 3.156987 12 C 6.914256 6.766978 3.022281 4.248963 3.759313 13 C 4.686030 6.135919 2.786086 2.416388 2.488794 14 C 3.358895 4.913393 2.985883 1.375243 1.905525 15 C 3.723196 3.689939 2.415293 2.490123 2.933969 16 C 3.611944 2.338420 3.611406 2.802523 3.143519 17 C 4.722288 1.343192 3.999825 4.126958 4.357791 18 C 5.639493 2.402985 3.561417 5.045470 5.311378 19 C 5.840420 3.592154 2.339939 4.874444 5.120157 20 C 5.123907 4.060813 1.350452 3.804043 4.058841 21 C 2.868289 4.871586 3.227195 2.398734 3.203651 22 C 1.742240 5.012942 4.640920 2.912961 3.868796 23 C 1.714210 6.003862 7.032087 4.523110 5.440850 24 C 2.542488 6.113467 6.600185 4.952436 5.915381 25 C 3.988995 7.097557 7.632401 6.409296 7.373634 26 C 4.704902 8.063984 8.980402 7.375078 8.331337 27 C 6.080143 9.111268 10.011836 8.709532 9.670618 28 C 6.765976 9.305066 9.877696 9.180392 10.144193 29 C 6.299481 8.492425 8.676341 8.434124 9.383837 30 C 4.982974 7.359502 7.470711 7.048875 7.997829 31 C 8.196765 10.547471 11.128406 10.608484 11.571708 32 H 7.363146 6.711056 5.452942 4.593611 3.651190 33 H 7.417520 7.262705 2.766818 4.940206 4.603619 34 H 3.020794 2.591228 4.492631 2.425443 2.778205 35 H 6.282962 2.661206 4.490346 6.025968 6.335561 36 H 3.733066 5.617405 2.999005 3.325888 4.055284 37 H 2.445816 6.604697 8.071146 5.293669 6.157301 38 H 4.432172 8.173784 9.337230 7.230744 8.160547 39 H 6.776739 9.925389 11.033234 9.501228 10.452856 40 H 7.123156 8.896043 8.801201 9.049881 9.978458 41 H 4.920405 6.860592 6.532570 6.602172 7.519114 42 H 5.270166 6.508266 2.254848 3.352176 3.524751 43 H 4.698135 6.962345 3.828435 2.595869 2.698580 6 7 8 9 10 6 N 0.000000 7 N 2.252037 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173650 6.618707 6.149707 0.000000 10 N 15.666572 14.235656 13.682915 7.618654 0.000000 11 C 1.355024 1.320930 2.090681 7.805404 15.401104 12 C 1.323148 2.200120 1.340192 7.188603 14.596819 13 C 3.609627 2.432539 1.452940 4.917453 12.381590 14 C 4.478412 2.869728 2.437499 3.778673 11.382393 15 C 4.911401 3.727390 3.281435 3.578140 10.926991 16 C 5.527345 4.202599 4.193532 3.978582 11.036830 17 C 6.102111 5.145495 5.122110 4.764312 11.226735 18 C 6.364682 5.814854 5.491861 5.028311 11.068335 19 C 5.632779 5.337085 4.737373 4.990376 11.294983 20 C 4.746518 4.253840 3.529247 4.469446 11.371243 21 C 5.770679 4.327807 3.756945 2.409088 9.955458 22 C 7.078446 5.392380 5.045571 1.301664 8.877459 23 C 9.190169 7.256639 7.183296 2.307281 7.767145 24 C 9.293478 7.566195 7.257045 1.377052 6.865389 25 C 10.618724 8.979348 8.586973 2.459685 5.389610 26 C 11.799501 10.040445 9.745684 3.737169 4.831681 27 C 13.031794 11.342233 10.983288 4.876899 3.509228 28 C 13.201954 11.689314 11.194528 5.074800 2.595172 29 C 12.166687 10.801117 10.209850 4.230088 3.509820 30 C 10.841210 9.427682 8.869402 2.846595 4.832467 31 C 14.559365 13.095158 12.565347 6.476607 1.159951 32 H 2.151120 2.100237 3.131386 8.555116 16.147433 33 H 2.151080 3.228111 2.128638 7.336126 14.520381 34 H 5.849493 4.196504 4.458603 4.075219 11.137685 35 H 7.393997 6.894981 6.575842 5.477425 10.799395 36 H 6.018215 4.873871 4.030774 2.576128 9.735347 37 H 10.051878 8.035403 8.076352 3.350221 7.729803 38 H 11.846248 9.955923 9.788925 4.091094 5.632964 39 H 13.943027 12.180171 11.882039 5.839017 3.491916 40 H 12.479740 11.274156 10.588591 4.862943 3.493085 41 H 10.062840 8.802025 8.150252 2.480928 5.648370 42 H 3.934187 3.308010 2.069213 4.966809 12.171148 43 H 4.155944 2.792335 2.085196 5.149015 12.511174 11 12 13 14 15 11 C 0.000000 12 C 2.093171 0.000000 13 C 3.481020 2.536760 0.000000 14 C 4.054586 3.612692 1.517838 0.000000 15 C 4.646144 4.114557 2.695600 1.577175 0.000000 16 C 5.023551 5.028149 3.891137 2.589678 1.476575 17 C 5.730038 5.714238 4.985021 3.826621 2.448589 18 C 6.295047 5.848115 5.306486 4.375995 2.812396 19 C 5.793078 4.945942 4.520636 3.905266 2.441837 20 C 4.866102 3.897321 3.187862 2.689589 1.467405 21 C 5.470635 4.786100 2.599124 1.467240 1.586399 22 C 6.606545 6.172146 3.887696 2.619523 2.679753 23 C 8.505413 8.404785 6.089218 4.792678 4.887778 24 C 8.791903 8.376154 6.050661 4.834761 4.713211 25 C 10.189386 9.647151 7.336245 6.189878 5.938270 26 C 11.280060 10.865361 8.499995 7.333245 7.179517 27 C 12.569748 12.058137 9.710946 8.584680 8.345103 28 C 12.873095 12.166508 9.906637 8.852504 8.463480 29 C 11.938600 11.099680 8.935407 7.939753 7.448230 30 C 10.575422 9.796398 7.606720 6.570290 6.119093 31 C 14.268192 13.502967 11.268677 10.247583 9.817514 32 H 1.080240 3.137375 4.463142 4.870853 5.412838 33 H 3.151285 1.079552 2.875825 4.062005 4.425260 34 H 5.110895 5.455457 4.160085 2.758302 2.217689 35 H 7.347120 6.895359 6.352694 5.385870 3.812648 36 H 5.942580 4.881505 2.756783 2.175434 2.211871 37 H 9.280274 9.329253 7.031052 5.733535 5.866032 38 H 11.216809 10.978768 8.584220 7.387166 7.378844 39 H 13.423962 12.994215 10.615622 9.476119 9.294960 40 H 12.359803 11.379335 9.330450 8.420117 7.827002 41 H 9.896446 8.990643 6.912792 5.949657 5.389448 42 H 4.146554 2.666690 1.086079 2.177713 2.915320 43 H 3.904344 3.175885 1.092819 2.119628 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412440 1.446276 0.000000 19 C 2.783461 2.388961 1.353515 0.000000 20 C 2.439584 2.728001 2.346448 1.338814 0.000000 21 C 2.639107 3.741087 4.073773 3.658362 2.644546 22 C 3.098210 4.146113 4.664286 4.598895 3.857668 23 C 4.748966 5.607422 6.339019 6.638832 6.124096 24 C 4.809682 5.543368 5.969946 6.148229 5.720194 25 C 6.041352 6.588601 6.822794 7.024608 6.759666 26 C 7.159039 7.707279 8.050768 8.348193 8.088483 27 C 8.344771 8.780521 8.989467 9.289065 9.132376 28 C 8.572004 8.888203 8.870123 9.091184 9.043589 29 C 7.673576 7.947917 7.781052 7.900161 7.884700 30 C 6.367012 6.747138 6.680789 6.776857 6.655099 31 C 9.926949 10.166140 10.062496 10.287440 10.315104 32 H 5.548529 6.177044 6.868202 6.524848 5.706357 33 H 5.513107 6.114002 6.002536 4.919927 3.920937 34 H 1.082050 2.112228 3.396746 3.865430 3.430126 35 H 3.309941 2.181273 1.088777 2.160783 3.326649 36 H 3.477913 4.394924 4.392601 3.714918 2.709148 37 H 5.579770 6.383571 7.202157 7.607335 7.135658 38 H 7.262962 7.902206 8.425192 8.775548 8.434708 39 H 9.230551 9.676623 9.956402 10.306241 10.140954 40 H 8.130714 8.300269 7.946450 7.990403 8.072589 41 H 5.774167 6.113697 5.892468 5.864261 5.763962 42 H 4.309019 5.251007 5.278460 4.281190 2.974657 43 H 4.676387 5.872931 6.294068 5.558649 4.224251 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889226 2.423815 0.000000 24 C 3.612473 2.217095 1.367485 0.000000 25 C 4.864798 3.588825 2.539555 1.475932 0.000000 26 C 6.093756 4.721074 3.028437 2.508348 1.400609 27 C 7.279615 5.973838 4.409677 3.779567 2.421903 28 C 7.451627 6.309441 5.209140 4.270241 2.794438 29 C 6.492824 5.521964 4.950435 3.765418 2.422056 30 C 5.133160 4.137128 3.768386 2.486304 1.400056 31 C 8.829813 7.727401 6.620235 5.705446 4.229659 32 H 6.295748 7.319573 9.048610 9.454140 10.879501 33 H 5.003198 6.456360 8.792657 8.603390 9.779677 34 H 2.953759 3.063554 4.300248 4.664118 5.988329 35 H 4.922234 5.323810 6.752780 6.298343 6.961999 36 H 1.085130 2.130205 4.480234 3.914012 4.953085 37 H 4.931812 3.482825 1.080097 2.211356 2.943404 38 H 6.288218 4.840315 2.737496 2.738090 2.162733 39 H 8.220296 6.865133 5.070796 4.653167 3.404470 40 H 6.953901 6.157748 5.889751 4.632817 3.404746 41 H 4.484877 3.744504 4.035247 2.679129 2.147662 42 H 2.758842 4.154234 6.486014 6.219182 7.372867 43 H 3.082738 4.119796 6.095437 6.159452 7.451250 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408072 1.399811 0.000000 29 C 2.788441 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453871 1.435221 2.454174 3.720413 32 H 11.913056 13.228267 13.598803 12.713544 11.341157 33 H 11.050989 12.175608 12.169937 11.034694 9.786592 34 H 6.961512 8.220254 8.621691 7.868201 6.542951 35 H 8.143634 8.961495 8.749547 7.669774 6.702471 36 H 6.254969 7.325192 7.327660 6.258619 4.970965 37 H 2.922617 4.252587 5.282374 5.303550 4.304169 38 H 1.084262 2.131113 3.384627 3.872541 3.402061 39 H 2.146672 1.083921 2.157512 3.407859 3.872069 40 H 3.872481 3.408022 2.156933 1.084046 2.147481 41 H 3.392726 3.871439 3.392186 2.144502 1.083309 42 H 8.613325 9.735873 9.783648 8.717244 7.449189 43 H 8.517888 9.746569 10.031581 9.150252 7.832395 31 32 33 34 35 31 C 0.000000 32 H 15.006316 0.000000 33 H 13.458695 4.166946 0.000000 34 H 10.008146 5.504316 6.080717 0.000000 35 H 9.851493 7.882623 6.996950 4.191180 0.000000 36 H 8.645787 6.865484 4.864472 3.963285 5.177172 37 H 6.622004 9.745324 9.771000 5.005271 7.556375 38 H 4.582954 11.781801 11.257419 6.906031 8.587904 39 H 2.675667 14.045805 13.147869 9.025612 9.915771 40 H 2.676301 13.175479 11.220952 8.449333 7.756982 41 H 4.595920 10.706280 8.914837 6.105838 5.944423 42 H 11.092481 5.195673 2.573300 4.785167 6.271871 43 H 11.396505 4.810892 3.530635 4.754023 7.326715 36 37 38 39 40 36 H 0.000000 37 H 5.552184 0.000000 38 H 6.591327 2.279822 0.000000 39 H 8.313947 4.705999 2.453825 0.000000 40 H 6.590445 6.321135 4.956553 4.303157 0.000000 41 H 4.194538 4.776222 4.296243 4.955347 2.475368 42 H 2.491819 7.491428 8.824307 10.689997 8.997463 43 H 3.227419 6.971384 8.518600 10.596862 9.608957 41 42 43 41 H 0.000000 42 H 6.657499 0.000000 43 H 7.234925 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258443 0.0643672 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8545233220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8203758739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000013 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1701 218. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001717 0.000000259 0.000000228 2 9 -0.000000575 -0.000001693 -0.000000105 3 9 -0.000001553 0.000000476 0.000000017 4 8 0.000000560 0.000000397 -0.000000419 5 1 0.000000968 0.000000819 -0.000000037 6 7 0.000000284 0.000000659 0.000000599 7 7 0.000001834 0.000001450 -0.000000532 8 7 -0.000000308 0.000002301 0.000000228 9 7 0.000000294 -0.000000022 -0.000000163 10 7 -0.000001075 -0.000001921 0.000000122 11 6 -0.000000549 0.000001904 -0.000001671 12 6 -0.000000038 0.000003017 0.000000690 13 6 0.000000682 0.000001444 0.000000506 14 6 0.000002033 0.000002133 0.000000369 15 6 -0.000001121 -0.000000782 0.000000779 16 6 0.000000435 -0.000000762 -0.000000313 17 6 -0.000000135 -0.000000632 0.000000061 18 6 -0.000001672 -0.000000866 -0.000000030 19 6 -0.000001687 -0.000000384 0.000000258 20 6 0.000000287 0.000000688 -0.000000029 21 6 -0.000000721 0.000001145 -0.000000702 22 6 0.000000619 -0.000000044 -0.000000391 23 6 0.000000476 -0.000001035 0.000000392 24 6 0.000000556 -0.000000969 -0.000000136 25 6 0.000000188 -0.000001214 -0.000000029 26 6 0.000000250 -0.000001441 0.000000465 27 6 0.000000377 -0.000002402 -0.000000413 28 6 -0.000000471 -0.000001061 0.000000221 29 6 -0.000000728 -0.000000988 -0.000000338 30 6 -0.000000387 0.000000107 0.000000384 31 6 -0.000000584 -0.000001823 -0.000000245 32 1 0.000001040 0.000001349 -0.000000030 33 1 -0.000000667 0.000002263 0.000000052 34 1 0.000000586 -0.000000519 0.000000044 35 1 -0.000001682 -0.000001391 0.000000227 36 1 -0.000000461 0.000000847 -0.000000075 37 1 0.000001740 -0.000001059 -0.000000181 38 1 0.000001164 -0.000001157 -0.000000037 39 1 0.000000718 -0.000001860 -0.000000135 40 1 -0.000001465 -0.000000943 0.000000046 41 1 -0.000001051 -0.000000526 0.000000325 42 1 -0.000000299 0.000001901 0.000000007 43 1 0.000000417 0.000002334 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003017 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000968 RMS 0.000000275 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.75D-10 DEPred=-1.79D-10 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.89D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00179 0.00274 0.00577 0.01051 0.01071 Eigenvalues --- 0.01214 0.01460 0.01535 0.01643 0.01788 Eigenvalues --- 0.01850 0.01877 0.01916 0.02034 0.02092 Eigenvalues --- 0.02100 0.02151 0.02157 0.02184 0.02187 Eigenvalues --- 0.02206 0.02214 0.02218 0.02219 0.02358 Eigenvalues --- 0.02422 0.02449 0.02459 0.02530 0.02594 Eigenvalues --- 0.02809 0.03268 0.03988 0.04205 0.05054 Eigenvalues --- 0.05346 0.05717 0.05920 0.06528 0.06609 Eigenvalues --- 0.07865 0.07977 0.09177 0.09943 0.12068 Eigenvalues --- 0.12993 0.15045 0.15783 0.15885 0.15961 Eigenvalues --- 0.15996 0.16001 0.16004 0.16051 0.16122 Eigenvalues --- 0.16535 0.17475 0.17847 0.20111 0.20841 Eigenvalues --- 0.21972 0.22174 0.22825 0.22922 0.23809 Eigenvalues --- 0.23911 0.24157 0.24402 0.24537 0.24979 Eigenvalues --- 0.24996 0.25028 0.25596 0.25902 0.26888 Eigenvalues --- 0.28929 0.29878 0.30594 0.31205 0.32198 Eigenvalues --- 0.33043 0.33306 0.34401 0.34699 0.34970 Eigenvalues --- 0.35046 0.35134 0.35230 0.35357 0.35397 Eigenvalues --- 0.35419 0.35441 0.35642 0.35696 0.35745 Eigenvalues --- 0.35966 0.35983 0.36394 0.40126 0.41474 Eigenvalues --- 0.42004 0.42541 0.43788 0.45802 0.46597 Eigenvalues --- 0.46726 0.47829 0.48002 0.48540 0.49477 Eigenvalues --- 0.50480 0.51261 0.51664 0.52895 0.53570 Eigenvalues --- 0.55421 0.56461 0.56976 0.58231 0.60503 Eigenvalues --- 0.64309 0.66936 1.28312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.03277727D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79298930D-03 Quartic linear search produced a step of -0.05624. Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59883 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 0.00000 2.06513 R21 2.98043 -0.00000 -0.00000 -0.00001 -0.00001 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77299 -0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99786 -0.00000 -0.00000 -0.00000 -0.00000 2.99786 R26 2.54545 0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 -0.00000 0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 -0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 -0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86624 0.00000 -0.00000 -0.00000 -0.00000 1.86623 A3 1.79423 0.00000 -0.00000 0.00000 0.00000 1.79424 A4 1.79369 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 -0.00000 -0.00000 -0.00000 1.91037 A6 2.09529 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D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.430280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726331 5.241517 7.313105 2 9 0 -1.081847 8.017357 3.887006 3 9 0 3.941737 9.708333 4.064355 4 8 0 3.113869 5.632907 4.849544 5 1 0 3.282433 5.418418 3.910347 6 7 0 5.207390 7.486086 0.927522 7 7 0 4.350320 6.048672 2.434484 8 7 0 4.957685 7.084096 3.062175 9 7 0 2.066906 7.504817 8.473762 10 7 0 -0.539650 9.410723 15.374290 11 6 0 4.524165 6.338756 1.157579 12 6 0 5.457627 7.928304 2.149221 13 6 0 4.960716 7.154452 4.513408 14 6 0 3.562381 6.916815 5.053794 15 6 0 2.450055 8.030585 4.955251 16 6 0 1.092119 7.559686 4.616814 17 6 0 0.152632 8.435691 4.211389 18 6 0 0.395154 9.854298 4.354403 19 6 0 1.684842 10.264501 4.333467 20 6 0 2.693140 9.394734 4.472251 21 6 0 3.119019 7.538230 6.306819 22 6 0 2.337735 6.871996 7.368992 23 6 0 1.066216 5.465742 8.879147 24 6 0 1.345636 6.720357 9.345923 25 6 0 0.942364 7.281863 10.649940 26 6 0 0.409286 6.470489 11.659497 27 6 0 0.024379 7.012864 12.874924 28 6 0 0.174949 8.386321 13.099457 29 6 0 0.713047 9.206788 12.101982 30 6 0 1.092347 8.653134 10.889272 31 6 0 -0.220165 8.952837 14.357552 32 1 0 4.145156 5.699404 0.373678 33 1 0 5.983064 8.833350 2.414248 34 1 0 0.855978 6.508054 4.712415 35 1 0 -0.443448 10.491847 4.629568 36 1 0 3.764767 8.310561 6.711814 37 1 0 0.507995 4.673812 9.356481 38 1 0 0.301031 5.402511 11.506761 39 1 0 -0.386069 6.377422 13.651218 40 1 0 0.830315 10.269988 12.278082 41 1 0 1.509430 9.282313 10.112269 42 1 0 5.360223 8.120715 4.807175 43 1 0 5.603740 6.364649 4.909621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227744 0.000000 3 F 5.951037 5.303513 0.000000 4 O 2.854397 4.920988 4.232137 0.000000 5 H 3.745866 5.079564 4.343014 0.978013 0.000000 6 N 7.611277 6.971033 4.047219 4.816571 4.108279 7 N 5.598015 5.957683 4.026976 2.744847 1.927634 8 N 5.648642 6.166625 2.987161 2.949626 2.510049 9 N 2.566250 5.587099 5.273836 4.211311 5.162880 10 N 9.354124 11.584176 12.169060 11.763944 12.726697 11 C 6.849986 6.457154 4.488053 4.014693 3.157000 12 C 6.914268 6.767019 3.022278 4.248976 3.759330 13 C 4.686030 6.135924 2.786086 2.416388 2.488801 14 C 3.358897 4.913394 2.985879 1.375245 1.905527 15 C 3.723191 3.689940 2.415295 2.490117 2.933955 16 C 3.611941 2.338420 3.611401 2.802520 3.143501 17 C 4.722279 1.343192 3.999819 4.126956 4.357776 18 C 5.639477 2.402986 3.561416 5.045466 5.311365 19 C 5.840405 3.592151 2.339940 4.874435 5.120141 20 C 5.123904 4.060814 1.350450 3.804038 4.058829 21 C 2.868289 4.871584 3.227206 2.398735 3.203651 22 C 1.742240 5.012945 4.640932 2.912961 3.868794 23 C 1.714210 6.003865 7.032100 4.523111 5.440849 24 C 2.542488 6.113482 6.600205 4.952436 5.915380 25 C 3.988994 7.097581 7.632425 6.409296 7.373633 26 C 4.704902 8.063988 8.980425 7.375078 8.331336 27 C 6.080143 9.111280 10.011862 8.709533 9.670616 28 C 6.765977 9.305102 9.877726 9.180392 10.144193 29 C 6.299481 8.492481 8.676372 8.434124 9.383837 30 C 4.982974 7.359556 7.470740 7.048875 7.997829 31 C 8.196766 10.547509 11.128437 10.608484 11.571707 32 H 7.363154 6.711031 5.452888 4.593621 3.651201 33 H 7.417537 7.262770 2.766851 4.940221 4.603638 34 H 3.020798 2.591228 4.492625 2.425440 2.778183 35 H 6.282935 2.661212 4.490346 6.025960 6.335546 36 H 3.733069 5.617399 2.999020 3.325890 4.055287 37 H 2.445816 6.604699 8.071157 5.293669 6.157298 38 H 4.432172 8.173766 9.337251 7.230746 8.160547 39 H 6.776738 9.925388 11.033259 9.501228 10.452854 40 H 7.123157 8.896115 8.801234 9.049880 9.978457 41 H 4.920406 6.860666 6.532601 6.602172 7.519114 42 H 5.270166 6.508276 2.254864 3.352177 3.524758 43 H 4.698134 6.962346 3.828440 2.595864 2.698586 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618702 6.149706 0.000000 10 N 15.666582 14.235651 13.682911 7.618654 0.000000 11 C 1.355024 1.320930 2.090684 7.805405 15.401106 12 C 1.323149 2.200118 1.340192 7.188613 14.596827 13 C 3.609627 2.432542 1.452941 4.917448 12.381581 14 C 4.478420 2.869722 2.437499 3.778674 11.382393 15 C 4.911413 3.727365 3.281430 3.578150 10.927008 16 C 5.527364 4.202571 4.193529 3.978602 11.036861 17 C 6.102140 5.145468 5.122112 4.764326 11.226767 18 C 6.364712 5.814828 5.491863 5.028314 11.068357 19 C 5.632796 5.337052 4.737368 4.990379 11.295002 20 C 4.746524 4.253807 3.529238 4.469458 11.371264 21 C 5.770689 4.327801 3.756946 2.409087 9.955457 22 C 7.078457 5.392377 5.045571 1.301664 8.877459 23 C 9.190183 7.256641 7.183298 2.307281 7.767146 24 C 9.293490 7.566193 7.257044 1.377052 6.865390 25 C 10.618736 8.979345 8.586972 2.459685 5.389610 26 C 11.799514 10.040446 9.745686 3.737171 4.831681 27 C 13.031806 11.342232 10.983288 4.876901 3.509229 28 C 13.201965 11.689310 11.194524 5.074800 2.595172 29 C 12.166696 10.801110 10.209843 4.230086 3.509820 30 C 10.841220 9.427675 8.869395 2.846592 4.832467 31 C 14.559375 13.095154 12.565344 6.476607 1.159951 32 H 2.151120 2.100239 3.131388 8.555116 16.147435 33 H 2.151080 3.228110 2.128639 7.336144 14.520394 34 H 5.849508 4.196478 4.458600 4.075245 11.137722 35 H 7.394032 6.894955 6.575844 5.477413 10.799404 36 H 6.018218 4.873865 4.030773 2.576125 9.735341 37 H 10.051893 8.035406 8.076354 3.350221 7.729806 38 H 11.846263 9.955927 9.788932 4.091098 5.632964 39 H 13.943039 12.180171 11.882042 5.839020 3.491917 40 H 12.479748 11.274146 10.588580 4.862939 3.493085 41 H 10.062849 8.802016 8.150242 2.480923 5.648370 42 H 3.934185 3.308010 2.069212 4.966803 12.171136 43 H 4.155938 2.792348 2.085197 5.149008 12.511159 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536760 0.000000 14 C 4.054586 3.612702 1.517837 0.000000 15 C 4.646130 4.114578 2.695599 1.577170 0.000000 16 C 5.023536 5.028176 3.891138 2.589678 1.476576 17 C 5.730025 5.714276 4.985024 3.826620 2.448590 18 C 6.295034 5.848155 5.306488 4.375990 2.812396 19 C 5.793055 4.945973 4.520635 3.905257 2.441833 20 C 4.866076 3.897341 3.187861 2.689583 1.467407 21 C 5.470634 4.786112 2.599126 1.467242 1.586399 22 C 6.606547 6.172157 3.887694 2.619524 2.679755 23 C 8.505421 8.404797 6.089216 4.792680 4.887780 24 C 8.791908 8.376165 6.050657 4.834763 4.713220 25 C 10.189389 9.647160 7.336239 6.189879 5.938282 26 C 11.280065 10.865373 8.499995 7.333248 7.179523 27 C 12.569752 12.058148 9.710944 8.584682 8.345112 28 C 12.873097 12.166517 9.906629 8.852505 8.463495 29 C 11.938601 11.099686 8.935393 7.939751 7.448250 30 C 10.575423 9.796405 7.606706 6.570288 6.119114 31 C 14.268194 13.502975 11.268668 10.247583 9.817530 32 H 1.080241 3.137376 4.463146 4.870852 5.412816 33 H 3.151286 1.079552 2.875825 4.062022 4.425300 34 H 5.110882 5.455479 4.160086 2.758304 2.217691 35 H 7.347111 6.895401 6.352691 5.385860 3.812642 36 H 5.942577 4.881511 2.756786 2.175435 2.211870 37 H 9.280283 9.329265 7.031049 5.733537 5.866033 38 H 11.216817 10.978783 8.584227 7.387172 7.378846 39 H 13.423967 12.994228 10.615623 9.476123 9.294966 40 H 12.359802 11.379338 9.330431 8.420113 7.827027 41 H 9.896445 8.990647 6.912772 5.949653 5.389475 42 H 4.146555 2.666688 1.086080 2.177713 2.915327 43 H 3.904353 3.175874 1.092819 2.119627 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412440 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439585 2.728002 2.346450 1.338813 0.000000 21 C 2.639110 3.741084 4.073763 3.658352 2.644546 22 C 3.098219 4.146115 4.664279 4.598888 3.857672 23 C 4.748975 5.607424 6.339011 6.638825 6.124100 24 C 4.809700 5.543381 5.969948 6.148230 5.720205 25 C 6.041376 6.588621 6.822803 7.024616 6.759681 26 C 7.159050 7.707282 8.050762 8.348191 8.088493 27 C 8.344787 8.780531 8.989466 9.289068 9.132388 28 C 8.572033 8.888233 8.870141 9.091200 9.043609 29 C 7.673617 7.947963 7.781087 7.900189 7.884726 30 C 6.367053 6.747183 6.680823 6.776883 6.655124 31 C 9.926980 10.166171 10.062516 10.287458 10.315125 32 H 5.548503 6.177017 6.868176 6.524813 5.706322 33 H 5.513154 6.114065 6.002606 4.919991 3.920986 34 H 1.082050 2.112228 3.396746 3.865425 3.430127 35 H 3.309939 2.181275 1.088777 2.160782 3.326648 36 H 3.477914 4.394918 4.392585 3.714903 2.709144 37 H 5.579777 6.383572 7.202149 7.607328 7.135662 38 H 7.262961 7.902193 8.425171 8.775536 8.434713 39 H 9.230560 9.676623 9.956392 10.306238 10.140964 40 H 8.130763 8.300328 7.946500 7.990442 8.072620 41 H 5.774221 6.113760 5.892521 5.864301 5.763993 42 H 4.309026 5.251017 5.278468 4.281197 2.974665 43 H 4.676385 5.872931 6.294068 5.558648 4.224252 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889226 2.423816 0.000000 24 C 3.612473 2.217096 1.367485 0.000000 25 C 4.864797 3.588826 2.539555 1.475932 0.000000 26 C 6.093758 4.721076 3.028435 2.508348 1.400609 27 C 7.279616 5.973839 4.409676 3.779567 2.421903 28 C 7.451626 6.309442 5.209141 4.270241 2.794439 29 C 6.492820 5.521962 4.950437 3.765418 2.422056 30 C 5.133156 4.137127 3.768389 2.486304 1.400057 31 C 8.829811 7.727401 6.620236 5.705447 4.229659 32 H 6.295744 7.319574 9.048618 9.454144 10.879504 33 H 5.003219 6.456378 8.792674 8.603407 9.779693 34 H 2.953767 3.063570 4.300265 4.664144 5.988359 35 H 4.922214 5.323790 6.752758 6.298330 6.961993 36 H 1.085130 2.130204 4.480235 3.914010 4.953081 37 H 4.931812 3.482826 1.080097 2.211357 2.943406 38 H 6.288223 4.840319 2.737492 2.738090 2.162734 39 H 8.220299 6.865135 5.070794 4.653167 3.404470 40 H 6.953895 6.157746 5.889753 4.632817 3.404746 41 H 4.484870 3.744502 4.035251 2.679130 2.147663 42 H 2.758844 4.154231 6.486011 6.219176 7.372859 43 H 3.082741 4.119793 6.095433 6.159445 7.451239 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788163 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435221 2.454174 3.720413 32 H 11.913061 13.228270 13.598806 12.713546 11.341159 33 H 11.051007 12.175626 12.169952 11.034706 9.786605 34 H 6.961530 8.220277 8.621726 7.868247 6.542997 35 H 8.143609 8.961478 8.749552 7.669800 6.702494 36 H 6.254973 7.325193 7.327654 6.258605 4.970950 37 H 2.922614 4.252586 5.282377 5.303555 4.304174 38 H 1.084262 2.131113 3.384627 3.872541 3.402062 39 H 2.146672 1.083921 2.157512 3.407859 3.872069 40 H 3.872481 3.408022 2.156933 1.084046 2.147480 41 H 3.392726 3.871439 3.392186 2.144502 1.083309 42 H 8.613324 9.735869 9.783637 8.717226 7.449171 43 H 8.517886 9.746564 10.031567 9.150230 7.832373 31 32 33 34 35 31 C 0.000000 32 H 15.006318 0.000000 33 H 13.458709 4.166947 0.000000 34 H 10.008183 5.504293 6.080756 0.000000 35 H 9.851501 7.882601 6.997022 4.191179 0.000000 36 H 8.645780 6.865479 4.864486 3.963292 5.177145 37 H 6.622007 9.745334 9.771016 5.005286 7.556353 38 H 4.582955 11.781808 11.257440 6.906036 8.587862 39 H 2.675668 14.045810 13.147887 9.025627 9.915742 40 H 2.676301 13.175479 11.220962 8.449387 7.757026 41 H 4.595920 10.706281 8.914848 6.105895 5.944469 42 H 11.092469 5.195674 2.573301 4.785173 6.271874 43 H 11.396490 4.810904 3.530618 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591338 2.279811 0.000000 39 H 8.313952 4.705996 2.453824 0.000000 40 H 6.590426 6.321141 4.956552 4.303158 0.000000 41 H 4.194514 4.776230 4.296243 4.955348 2.475367 42 H 2.491821 7.491425 8.824314 10.689997 8.997439 43 H 3.227428 6.971378 8.518609 10.596862 9.608927 41 42 43 41 H 0.000000 42 H 6.657473 0.000000 43 H 7.234894 1.775828 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258441 0.0643670 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8540852293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8199377862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000027 -0.000026 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2311 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2233 211. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001456 0.000000098 0.000000068 2 9 -0.000000413 -0.000001602 -0.000000158 3 9 -0.000001272 0.000000777 0.000000157 4 8 0.000001088 0.000000526 -0.000000316 5 1 0.000001069 0.000001285 0.000000356 6 7 -0.000000208 0.000002143 0.000000285 7 7 0.000000088 0.000001485 0.000000032 8 7 0.000000412 0.000001383 -0.000000604 9 7 0.000000362 0.000000228 0.000000003 10 7 -0.000001136 -0.000001780 0.000000419 11 6 0.000001285 0.000001392 -0.000000238 12 6 -0.000000243 0.000002891 -0.000000095 13 6 0.000000734 0.000001673 0.000000068 14 6 0.000001330 0.000000466 0.000000050 15 6 -0.000000622 0.000000301 0.000000450 16 6 0.000000229 -0.000000622 -0.000000108 17 6 -0.000000457 -0.000001054 0.000000283 18 6 -0.000001614 -0.000000570 0.000000247 19 6 -0.000001465 0.000000039 0.000000216 20 6 -0.000000415 -0.000000172 -0.000000033 21 6 -0.000000403 0.000001166 -0.000001215 22 6 0.000000354 -0.000000251 -0.000000142 23 6 0.000000842 -0.000001158 0.000000193 24 6 0.000000376 -0.000000878 -0.000000119 25 6 0.000000155 -0.000001090 -0.000000088 26 6 0.000000376 -0.000001609 0.000000322 27 6 0.000000210 -0.000002211 -0.000000049 28 6 -0.000000478 -0.000001100 0.000000249 29 6 -0.000000723 -0.000000760 -0.000000199 30 6 -0.000000460 -0.000000082 0.000000321 31 6 -0.000000481 -0.000002114 -0.000000696 32 1 0.000001026 0.000001386 0.000000155 33 1 -0.000000649 0.000002223 0.000000142 34 1 0.000000652 -0.000000449 0.000000062 35 1 -0.000001754 -0.000001490 -0.000000040 36 1 -0.000000446 0.000000670 0.000000063 37 1 0.000001753 -0.000000950 -0.000000214 38 1 0.000001175 -0.000001060 -0.000000027 39 1 0.000000746 -0.000001796 -0.000000206 40 1 -0.000001453 -0.000001058 0.000000050 41 1 -0.000001033 -0.000000540 0.000000307 42 1 -0.000000380 0.000001893 0.000000024 43 1 0.000000386 0.000002372 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002891 RMS 0.000000940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000667 RMS 0.000000203 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -8.37D-11 DEPred=-7.43D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.32D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00252 0.00483 0.01036 0.01072 Eigenvalues --- 0.01246 0.01457 0.01533 0.01585 0.01789 Eigenvalues --- 0.01851 0.01876 0.01914 0.02028 0.02092 Eigenvalues --- 0.02100 0.02151 0.02157 0.02185 0.02188 Eigenvalues --- 0.02205 0.02216 0.02216 0.02223 0.02384 Eigenvalues --- 0.02393 0.02442 0.02459 0.02525 0.02607 Eigenvalues --- 0.02850 0.03268 0.03902 0.04430 0.05116 Eigenvalues --- 0.05407 0.05778 0.05971 0.06576 0.06770 Eigenvalues --- 0.07954 0.08051 0.09272 0.10103 0.12207 Eigenvalues --- 0.12958 0.15119 0.15824 0.15901 0.15962 Eigenvalues --- 0.15996 0.16001 0.16005 0.16078 0.16122 Eigenvalues --- 0.16540 0.17586 0.17871 0.19901 0.20860 Eigenvalues --- 0.21965 0.22220 0.22870 0.22930 0.23794 Eigenvalues --- 0.23902 0.24138 0.24342 0.24536 0.24982 Eigenvalues --- 0.24997 0.25071 0.25622 0.25925 0.26929 Eigenvalues --- 0.28750 0.29996 0.30524 0.31208 0.31957 Eigenvalues --- 0.32528 0.33225 0.34430 0.34704 0.34970 Eigenvalues --- 0.35068 0.35144 0.35245 0.35362 0.35412 Eigenvalues --- 0.35434 0.35446 0.35572 0.35722 0.35771 Eigenvalues --- 0.35970 0.35987 0.36528 0.40222 0.41824 Eigenvalues --- 0.42357 0.42551 0.43916 0.45816 0.46648 Eigenvalues --- 0.46724 0.47878 0.48278 0.48988 0.49622 Eigenvalues --- 0.50663 0.51266 0.51938 0.52448 0.53778 Eigenvalues --- 0.54745 0.56555 0.56694 0.58335 0.60679 Eigenvalues --- 0.64350 0.68346 1.28504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.91722234D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70514354D-03 Quartic linear search produced a step of 0.08160. Iteration 1 RMS(Cart)= 0.00003153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 0.00000 0.00000 2.98042 R22 2.77269 -0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99786 -0.00000 -0.00000 0.00000 0.00000 2.99786 R26 2.54545 0.00000 -0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 -0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 -0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 -0.00000 -0.00000 -0.00000 2.79173 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 -0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 -0.00000 0.00000 0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 -0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91037 0.00000 -0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 -0.00000 -0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 -0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92613 -0.00000 -0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 -0.00000 0.00000 0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 -0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 -0.00000 0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 -0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 -0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 0.00000 0.00000 0.00000 0.00000 2.11311 A26 2.02385 0.00000 0.00000 0.00000 0.00000 2.02385 A27 2.16545 -0.00000 -0.00000 -0.00000 -0.00000 2.16545 A28 1.95344 0.00000 -0.00000 0.00000 0.00000 1.95344 A29 2.07613 0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09788 -0.00000 -0.00000 -0.00000 -0.00000 2.09788 A32 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A33 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A35 2.07543 -0.00000 0.00000 -0.00000 -0.00000 2.07543 A36 2.08424 0.00000 -0.00000 0.00000 0.00000 2.08424 A37 2.04375 -0.00000 -0.00000 0.00000 0.00000 2.04375 A38 2.06031 -0.00000 0.00000 -0.00000 -0.00000 2.06031 A39 2.16560 0.00000 0.00000 -0.00000 -0.00000 2.16560 A40 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A41 2.05834 -0.00000 0.00000 -0.00000 -0.00000 2.05834 A42 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 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3.13215 D3 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00754 D4 3.12300 -0.00000 0.00000 0.00000 0.00000 3.12300 D5 -0.84910 0.00000 -0.00000 0.00000 0.00000 -0.84909 D6 1.67944 -0.00000 -0.00000 0.00000 -0.00000 1.67944 D7 2.90151 -0.00000 -0.00000 -0.00000 -0.00000 2.90151 D8 -0.00794 0.00000 -0.00000 0.00001 0.00001 -0.00793 D9 3.13451 -0.00000 0.00000 -0.00000 -0.00000 3.13451 D10 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D11 -3.13259 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D12 -0.00077 0.00000 -0.00000 0.00001 0.00001 -0.00076 D13 3.11783 0.00000 0.00000 -0.00000 -0.00000 3.11783 D14 0.00551 -0.00000 0.00000 -0.00001 -0.00001 0.00550 D15 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D16 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D17 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D18 -3.11959 -0.00000 -0.00000 0.00001 0.00001 -3.11958 D19 0.02009 0.00000 -0.00000 0.00001 0.00001 0.02009 D20 -0.84157 0.00000 0.00000 -0.00001 -0.00001 -0.84158 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3.13400 0.00000 -0.00000 0.00000 0.00000 3.13400 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12473 0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01065 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 -0.00000 0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D105 0.00337 0.00000 -0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.395950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726308 5.241530 7.313099 2 9 0 -1.081840 8.017321 3.886958 3 9 0 3.941732 9.708335 4.064370 4 8 0 3.113881 5.632908 4.849556 5 1 0 3.282450 5.418417 3.910361 6 7 0 5.207374 7.486102 0.927532 7 7 0 4.350337 6.048671 2.434496 8 7 0 4.957688 7.084106 3.062185 9 7 0 2.066905 7.504820 8.473767 10 7 0 -0.539616 9.410713 15.374311 11 6 0 4.524175 6.338757 1.157590 12 6 0 5.457609 7.928325 2.149229 13 6 0 4.960719 7.154463 4.513418 14 6 0 3.562384 6.916819 5.053801 15 6 0 2.450048 8.030580 4.955245 16 6 0 1.092119 7.559670 4.616800 17 6 0 0.152632 8.435666 4.211354 18 6 0 0.395142 9.854276 4.354355 19 6 0 1.684828 10.264490 4.333434 20 6 0 2.693129 9.394729 4.472241 21 6 0 3.119009 7.538237 6.306819 22 6 0 2.337727 6.872003 7.368992 23 6 0 1.066197 5.465752 8.879143 24 6 0 1.345628 6.720363 9.345925 25 6 0 0.942365 7.281866 10.649945 26 6 0 0.409250 6.470496 11.659487 27 6 0 0.024352 7.012867 12.874918 28 6 0 0.174967 8.386317 13.099470 29 6 0 0.713101 9.206780 12.102012 30 6 0 1.092392 8.653128 10.889297 31 6 0 -0.220137 8.952830 14.357570 32 1 0 4.145175 5.699398 0.373691 33 1 0 5.983031 8.833380 2.414254 34 1 0 0.855982 6.508038 4.712409 35 1 0 -0.443469 10.491822 4.629494 36 1 0 3.764749 8.310575 6.711812 37 1 0 0.507972 4.673824 9.356474 38 1 0 0.300959 5.402524 11.506736 39 1 0 -0.386124 6.377429 13.651200 40 1 0 0.830405 10.269973 12.278127 41 1 0 1.509502 9.282305 10.112307 42 1 0 5.360221 8.120728 4.807184 43 1 0 5.603745 6.364663 4.909632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227730 0.000000 3 F 5.951025 5.303516 0.000000 4 O 2.854397 4.920986 4.232134 0.000000 5 H 3.745864 5.079555 4.343013 0.978013 0.000000 6 N 7.611268 6.970984 4.047211 4.816567 4.108275 7 N 5.598016 5.957666 4.026982 2.744850 1.927636 8 N 5.648644 6.166607 2.987159 2.949626 2.510048 9 N 2.566250 5.587135 5.273826 4.211308 5.162877 10 N 9.354124 11.584250 12.169052 11.763941 12.726695 11 C 6.849982 6.457123 4.488057 4.014693 3.157000 12 C 6.914263 6.766980 3.022264 4.248972 3.759327 13 C 4.686037 6.135919 2.786080 2.416388 2.488799 14 C 3.358899 4.913395 2.985873 1.375245 1.905525 15 C 3.723181 3.689939 2.415293 2.490116 2.933952 16 C 3.611925 2.338421 3.611403 2.802519 3.143497 17 C 4.722265 1.343193 3.999821 4.126954 4.357769 18 C 5.639468 2.402986 3.561417 5.045464 5.311358 19 C 5.840398 3.592153 2.339940 4.874436 5.120138 20 C 5.123893 4.060813 1.350450 3.804037 4.058825 21 C 2.868289 4.871589 3.227193 2.398733 3.203648 22 C 1.742240 5.012959 4.640920 2.912959 3.868791 23 C 1.714210 6.003873 7.032087 4.523110 5.440847 24 C 2.542487 6.113512 6.600193 4.952434 5.915378 25 C 3.988994 7.097627 7.632415 6.409294 7.373631 26 C 4.704900 8.064009 8.980414 7.375076 8.331333 27 C 6.080142 9.111313 10.011852 8.709530 9.670614 28 C 6.765976 9.305166 9.877717 9.180390 10.144191 29 C 6.299482 8.492570 8.676365 8.434122 9.383837 30 C 4.982976 7.359640 7.470732 7.048874 7.997829 31 C 8.196765 10.547579 11.128428 10.608482 11.571705 32 H 7.363148 6.710999 5.452896 4.593622 3.651202 33 H 7.417531 7.262728 2.766826 4.940216 4.603634 34 H 3.020778 2.591228 4.492627 2.425442 2.778183 35 H 6.282933 2.661209 4.490346 6.025962 6.335540 36 H 3.733072 5.617404 2.999001 3.325888 4.055283 37 H 2.445815 6.604702 8.071145 5.293667 6.157296 38 H 4.432170 8.173758 9.337240 7.230744 8.160543 39 H 6.776736 9.925406 11.033249 9.501225 10.452850 40 H 7.123158 8.896226 8.801227 9.049878 9.978458 41 H 4.920409 6.860773 6.532594 6.602172 7.519116 42 H 5.270172 6.508276 2.254857 3.352176 3.524756 43 H 4.698149 6.962342 3.828433 2.595862 2.698581 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173651 6.618703 6.149703 0.000000 10 N 15.666571 14.235652 13.682905 7.618654 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401105 12 C 1.323149 2.200119 1.340192 7.188602 14.596814 13 C 3.609626 2.432541 1.452941 4.917446 12.381573 14 C 4.478412 2.869723 2.437497 3.778673 11.382392 15 C 4.911393 3.727364 3.281425 3.578159 10.927021 16 C 5.527336 4.202565 4.193520 3.978620 11.036891 17 C 6.102097 5.145454 5.122096 4.764355 11.226822 18 C 6.364664 5.814813 5.491846 5.028348 11.068421 19 C 5.632756 5.337043 4.737355 4.990402 11.295045 20 C 4.746499 4.253804 3.529230 4.469465 11.371280 21 C 5.770678 4.327801 3.756944 2.409087 9.955456 22 C 7.078447 5.392377 5.045570 1.301664 8.877459 23 C 9.190173 7.256642 7.183298 2.307281 7.767146 24 C 9.293480 7.566194 7.257043 1.377052 6.865389 25 C 10.618726 8.979346 8.586969 2.459685 5.389609 26 C 11.799505 10.040447 9.745687 3.737173 4.831680 27 C 13.031797 11.342233 10.983288 4.876902 3.509229 28 C 13.201954 11.689311 11.194520 5.074800 2.595172 29 C 12.166685 10.801111 10.209835 4.230084 3.509819 30 C 10.841209 9.427676 8.869387 2.846590 4.832466 31 C 14.559364 13.095154 12.565338 6.476606 1.159951 32 H 2.151120 2.100238 3.131388 8.555115 16.147437 33 H 2.151080 3.228111 2.128639 7.336130 14.520375 34 H 5.849488 4.196477 4.458596 4.075257 11.137745 35 H 7.393978 6.894939 6.575826 5.477462 10.799497 36 H 6.018208 4.873865 4.030770 2.576121 9.735335 37 H 10.051883 8.035407 8.076355 3.350222 7.729807 38 H 11.846256 9.955929 9.788937 4.091103 5.632963 39 H 13.943031 12.180172 11.882043 5.839022 3.491917 40 H 12.479736 11.274146 10.588569 4.862937 3.493085 41 H 10.062837 8.802017 8.150232 2.480919 5.648368 42 H 3.934185 3.308010 2.069212 4.966800 12.171126 43 H 4.155943 2.792344 2.085198 5.149005 12.511147 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054584 3.612694 1.517837 0.000000 15 C 4.646122 4.114560 2.695601 1.577171 0.000000 16 C 5.023521 5.028152 3.891137 2.589679 1.476575 17 C 5.729999 5.714240 4.985020 3.826620 2.448589 18 C 6.295005 5.848114 5.306485 4.375991 2.812396 19 C 5.793035 4.945937 4.520633 3.905258 2.441836 20 C 4.866067 3.897316 3.187860 2.689582 1.467407 21 C 5.470631 4.786102 2.599128 1.467241 1.586399 22 C 6.606544 6.172148 3.887696 2.619524 2.679756 23 C 8.505417 8.404791 6.089220 4.792681 4.887777 24 C 8.791905 8.376155 6.050657 4.834762 4.713224 25 C 10.189387 9.647150 7.336237 6.189878 5.938290 26 C 11.280062 10.865367 8.499999 7.333250 7.179525 27 C 12.569750 12.058140 9.710946 8.584683 8.345116 28 C 12.873096 12.166505 9.906623 8.852503 8.463507 29 C 11.938601 11.099670 8.935380 7.939749 7.448268 30 C 10.575423 9.796390 7.606694 6.570285 6.119132 31 C 14.268193 13.502962 11.268661 10.247581 9.817543 32 H 1.080241 3.137377 4.463145 4.870851 5.412810 33 H 3.151287 1.079552 2.875825 4.062012 4.425278 34 H 5.110873 5.455462 4.160087 2.758307 2.217690 35 H 7.347078 6.895358 6.352692 5.385865 3.812646 36 H 5.942573 4.881501 2.756788 2.175433 2.211869 37 H 9.280279 9.329258 7.031054 5.733538 5.866028 38 H 11.216814 10.978782 8.584239 7.387176 7.378842 39 H 13.423964 12.994223 10.615629 9.476124 9.294967 40 H 12.359803 11.379319 9.330413 8.420109 7.827050 41 H 9.896447 8.990629 6.912754 5.949649 5.389501 42 H 4.146556 2.666688 1.086079 2.177713 2.915331 43 H 3.904351 3.175880 1.092819 2.119627 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412440 1.446276 0.000000 19 C 2.783460 2.388959 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639111 3.741088 4.073770 3.658357 2.644543 22 C 3.098224 4.146126 4.664293 4.598897 3.857671 23 C 4.748972 5.607428 6.339019 6.638830 6.124096 24 C 4.809712 5.543403 5.969975 6.148248 5.720208 25 C 6.041394 6.588656 6.822844 7.024643 6.759689 26 C 7.159055 7.707298 8.050784 8.348206 8.088495 27 C 8.344798 8.780556 8.989499 9.289089 9.132394 28 C 8.572060 8.888281 8.870198 9.091237 9.043623 29 C 7.673658 7.948032 7.781165 7.900240 7.884747 30 C 6.367093 6.747249 6.680897 6.776932 6.655144 31 C 9.927009 10.166224 10.062578 10.287499 10.315140 32 H 5.548490 6.176992 6.868148 6.524795 5.706315 33 H 5.513126 6.114025 6.002559 4.919946 3.920953 34 H 1.082050 2.112228 3.396746 3.865428 3.430127 35 H 3.309941 2.181274 1.088778 2.160783 3.326649 36 H 3.477914 4.394921 4.392592 3.714907 2.709139 37 H 5.579771 6.383571 7.202153 7.607329 7.135656 38 H 7.262950 7.902187 8.425172 8.775538 8.434708 39 H 9.230562 9.676636 9.956413 10.306252 10.140965 40 H 8.130816 8.300414 7.946597 7.990507 8.072648 41 H 5.774277 6.113848 5.892618 5.864366 5.764022 42 H 4.309029 5.251017 5.278470 4.281199 2.974666 43 H 4.676384 5.872928 6.294067 5.558648 4.224251 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889226 2.423816 0.000000 24 C 3.612473 2.217096 1.367485 0.000000 25 C 4.864797 3.588826 2.539556 1.475932 0.000000 26 C 6.093761 4.721078 3.028433 2.508348 1.400610 27 C 7.279618 5.973840 4.409674 3.779567 2.421903 28 C 7.451626 6.309442 5.209141 4.270241 2.794438 29 C 6.492818 5.521962 4.950439 3.765418 2.422056 30 C 5.133154 4.137126 3.768391 2.486305 1.400057 31 C 8.829811 7.727401 6.620236 5.705446 4.229659 32 H 6.295741 7.319571 9.048614 9.454142 10.879504 33 H 5.003207 6.456367 8.792665 8.603394 9.779679 34 H 2.953767 3.063572 4.300258 4.664151 5.988372 35 H 4.922228 5.323814 6.752776 6.298372 6.962053 36 H 1.085130 2.130204 4.480237 3.914009 4.953079 37 H 4.931812 3.482826 1.080097 2.211357 2.943407 38 H 6.288228 4.840322 2.737487 2.738091 2.162734 39 H 8.220302 6.865136 5.070790 4.653167 3.404470 40 H 6.953891 6.157745 5.889756 4.632817 3.404746 41 H 4.484866 3.744501 4.035256 2.679131 2.147663 42 H 2.758846 4.154233 6.486015 6.219176 7.372856 43 H 3.082746 4.119797 6.095441 6.159446 7.451236 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453871 1.435221 2.454173 3.720412 32 H 11.913057 13.228268 13.598807 12.713551 11.341163 33 H 11.050999 12.175616 12.169935 11.034683 9.786582 34 H 6.961528 8.220281 8.621746 7.868281 6.543031 35 H 8.143648 8.961529 8.749635 7.669909 6.702596 36 H 6.254978 7.325196 7.327649 6.258593 4.970937 37 H 2.922610 4.252583 5.282378 5.303559 4.304179 38 H 1.084262 2.131112 3.384627 3.872541 3.402062 39 H 2.146672 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156933 1.084046 2.147480 41 H 3.392726 3.871439 3.392186 2.144501 1.083309 42 H 8.613329 9.735872 9.783630 8.717210 7.449156 43 H 8.517895 9.746568 10.031558 9.150210 7.832355 31 32 33 34 35 31 C 0.000000 32 H 15.006320 0.000000 33 H 13.458690 4.166948 0.000000 34 H 10.008205 5.504286 6.080736 0.000000 35 H 9.851590 7.882567 6.996972 4.191180 0.000000 36 H 8.645775 6.865476 4.864473 3.963291 5.177160 37 H 6.622008 9.745329 9.771008 5.005276 7.556367 38 H 4.582954 11.781801 11.257440 6.906019 8.587875 39 H 2.675669 14.045805 13.147881 9.025623 9.915780 40 H 2.676301 13.175487 11.220933 8.449431 7.757161 41 H 4.595918 10.706289 8.914819 6.105943 5.944599 42 H 11.092460 5.195675 2.573301 4.785176 6.271880 43 H 11.396479 4.810901 3.530627 4.754020 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591351 2.279800 0.000000 39 H 8.313958 4.705990 2.453823 0.000000 40 H 6.590407 6.321147 4.956553 4.303158 0.000000 41 H 4.194491 4.776237 4.296244 4.955348 2.475366 42 H 2.491823 7.491429 8.824329 10.690004 8.997415 43 H 3.227435 6.971388 8.518629 10.596872 9.608899 41 42 43 41 H 0.000000 42 H 6.657449 0.000000 43 H 7.234866 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258439 0.0643668 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8543374931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8201900417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000010 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2723. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1948 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 118. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2503 1724. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001458 -0.000000171 0.000000052 2 9 -0.000000240 -0.000001592 0.000000077 3 9 -0.000001191 0.000001022 0.000000054 4 8 0.000001298 0.000000702 -0.000000465 5 1 0.000000995 0.000000847 0.000000047 6 7 0.000000631 0.000001909 0.000000037 7 7 0.000000941 0.000001203 0.000000201 8 7 0.000000222 0.000001559 -0.000000269 9 7 0.000000202 0.000000060 -0.000000108 10 7 -0.000001047 -0.000001827 0.000000302 11 6 0.000000396 0.000002149 -0.000000042 12 6 -0.000000529 0.000002345 -0.000000430 13 6 0.000000375 0.000001864 -0.000000032 14 6 0.000000640 0.000000136 0.000000417 15 6 -0.000000241 0.000000562 0.000000800 16 6 -0.000000002 -0.000000545 -0.000000260 17 6 -0.000000380 -0.000001334 -0.000000081 18 6 -0.000001284 -0.000000231 0.000000016 19 6 -0.000001669 -0.000000364 0.000000268 20 6 -0.000000872 0.000000155 -0.000000031 21 6 -0.000000056 0.000001314 -0.000001041 22 6 0.000000238 -0.000000088 0.000000018 23 6 0.000000995 -0.000000911 0.000000013 24 6 0.000000456 -0.000000791 -0.000000029 25 6 0.000000246 -0.000000997 -0.000000075 26 6 0.000000423 -0.000001409 0.000000122 27 6 0.000000306 -0.000001898 -0.000000016 28 6 -0.000000434 -0.000001196 0.000000205 29 6 -0.000000820 -0.000000921 -0.000000099 30 6 -0.000000457 -0.000000451 0.000000227 31 6 -0.000000686 -0.000002005 -0.000000371 32 1 0.000001046 0.000001433 0.000000057 33 1 -0.000000695 0.000002208 0.000000115 34 1 0.000000628 -0.000000564 -0.000000029 35 1 -0.000001682 -0.000001526 0.000000195 36 1 -0.000000498 0.000000736 0.000000231 37 1 0.000001708 -0.000000998 -0.000000182 38 1 0.000001191 -0.000001144 -0.000000053 39 1 0.000000718 -0.000001778 -0.000000130 40 1 -0.000001482 -0.000001056 0.000000099 41 1 -0.000001016 -0.000000548 0.000000182 42 1 -0.000000342 0.000001928 0.000000048 43 1 0.000000510 0.000002213 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 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 0.000000320 RMS 0.000000111 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 DE= -5.87D-11 DEPred=-3.40D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 9.96D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00168 0.00260 0.00404 0.01032 0.01075 Eigenvalues --- 0.01256 0.01457 0.01533 0.01586 0.01790 Eigenvalues --- 0.01858 0.01876 0.01925 0.02018 0.02092 Eigenvalues --- 0.02100 0.02151 0.02157 0.02185 0.02188 Eigenvalues --- 0.02205 0.02211 0.02216 0.02227 0.02380 Eigenvalues --- 0.02416 0.02448 0.02463 0.02531 0.02613 Eigenvalues --- 0.02829 0.03243 0.04076 0.04455 0.05152 Eigenvalues --- 0.05373 0.05754 0.06036 0.06571 0.06692 Eigenvalues --- 0.07904 0.08117 0.09307 0.09983 0.12119 Eigenvalues --- 0.12937 0.15273 0.15848 0.15904 0.15961 Eigenvalues --- 0.15996 0.16001 0.16005 0.16089 0.16119 Eigenvalues --- 0.16497 0.17549 0.18060 0.19936 0.20846 Eigenvalues --- 0.21979 0.22213 0.22813 0.22933 0.23809 Eigenvalues --- 0.23935 0.24136 0.24341 0.24535 0.24967 Eigenvalues --- 0.24996 0.25089 0.25706 0.25929 0.26966 Eigenvalues --- 0.28733 0.30030 0.30480 0.31230 0.32231 Eigenvalues --- 0.32618 0.33233 0.34448 0.34723 0.34977 Eigenvalues --- 0.35063 0.35132 0.35249 0.35358 0.35406 Eigenvalues --- 0.35433 0.35461 0.35571 0.35736 0.35798 Eigenvalues --- 0.35971 0.35995 0.36798 0.40209 0.41532 Eigenvalues --- 0.42090 0.42545 0.43996 0.45824 0.46591 Eigenvalues --- 0.46672 0.47889 0.48344 0.49020 0.49481 Eigenvalues --- 0.50593 0.51163 0.51402 0.52276 0.53522 Eigenvalues --- 0.54376 0.56631 0.56661 0.58118 0.60820 Eigenvalues --- 0.64342 0.69545 1.28523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.37119709D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67642416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00001 -0.00001 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99786 -0.00000 0.00000 -0.00000 -0.00000 2.99786 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79173 0.00000 0.00000 -0.00000 -0.00000 2.79173 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 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0.00002 1.21469 D23 2.27150 0.00000 0.00000 0.00002 0.00002 2.27153 D24 0.11747 0.00000 0.00000 0.00002 0.00002 0.11750 D25 -1.95543 -0.00000 0.00000 0.00002 0.00002 -1.95541 D26 -0.00355 -0.00000 0.00000 -0.00000 -0.00000 -0.00355 D27 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D28 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D29 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D30 1.17750 -0.00000 0.00000 0.00000 0.00000 1.17751 D31 -1.30804 -0.00000 0.00000 0.00000 0.00000 -1.30804 D32 -2.61383 0.00000 0.00000 0.00000 0.00000 -2.61383 D33 -2.99438 -0.00000 0.00000 0.00000 0.00000 -2.99438 D34 0.80326 -0.00000 0.00000 0.00000 0.00000 0.80326 D35 -0.50253 0.00000 0.00000 0.00000 0.00000 -0.50252 D36 -0.89717 -0.00000 0.00000 0.00000 0.00000 -0.89717 D37 2.90046 -0.00000 0.00000 0.00000 0.00000 2.90046 D38 1.59468 0.00000 0.00000 0.00000 0.00000 1.59468 D39 -0.03273 -0.00000 0.00000 -0.00000 -0.00000 -0.03273 D40 -2.58366 0.00000 0.00000 0.00000 0.00000 -2.58366 D41 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0.00000 0.00000 -0.23586 D60 -2.57318 0.00000 0.00000 0.00000 0.00000 -2.57318 D61 2.28092 0.00000 0.00000 0.00000 0.00000 2.28092 D62 -0.05640 0.00000 0.00000 -0.00000 -0.00000 -0.05640 D63 3.12898 0.00000 0.00000 0.00000 0.00000 3.12899 D64 -0.20703 -0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.84899 -0.00000 0.00000 0.00000 0.00000 -2.84899 D68 0.46127 0.00000 0.00000 0.00001 0.00001 0.46128 D69 0.48345 0.00000 0.00000 0.00001 0.00001 0.48346 D70 -2.48947 0.00000 0.00000 0.00001 0.00001 -2.48946 D71 -0.25036 0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71139 -0.00000 0.00000 -0.00001 -0.00001 2.71138 D73 2.79355 -0.00000 0.00000 -0.00001 -0.00001 2.79354 D74 -0.24760 -0.00000 0.00000 -0.00001 -0.00001 -0.24760 D75 -0.05196 -0.00000 0.00000 -0.00002 -0.00002 -0.05198 D76 3.07280 -0.00000 0.00000 -0.00002 -0.00002 3.07278 D77 1.28443 0.00000 0.00000 -0.00002 -0.00002 1.28442 D78 -1.87399 -0.00000 0.00000 -0.00002 -0.00002 -1.87401 D79 -2.66974 0.00000 0.00000 -0.00001 -0.00001 -2.66975 D80 0.45503 -0.00000 0.00000 -0.00002 -0.00002 0.45501 D81 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D82 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D83 -3.12198 -0.00000 0.00000 -0.00000 -0.00000 -3.12198 D84 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D85 -2.95238 -0.00000 0.00000 -0.00002 -0.00002 -2.95240 D86 0.18982 -0.00000 0.00000 -0.00002 -0.00002 0.18979 D87 0.19977 -0.00000 0.00000 -0.00003 -0.00003 0.19975 D88 -2.94122 -0.00000 0.00000 -0.00003 -0.00003 -2.94124 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D90 0.02182 -0.00000 0.00000 -0.00000 -0.00000 0.02182 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13578 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.485353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726289 5.241540 7.313095 2 9 0 -1.081849 8.017293 3.886928 3 9 0 3.941708 9.708333 4.064338 4 8 0 3.113884 5.632911 4.849561 5 1 0 3.282450 5.418420 3.910365 6 7 0 5.207416 7.486098 0.927543 7 7 0 4.350338 6.048686 2.434502 8 7 0 4.957695 7.084114 3.062195 9 7 0 2.066892 7.504827 8.473765 10 7 0 -0.539577 9.410704 15.374333 11 6 0 4.524193 6.338766 1.157598 12 6 0 5.457642 7.928321 2.149243 13 6 0 4.960715 7.154476 4.513428 14 6 0 3.562377 6.916827 5.053801 15 6 0 2.450035 8.030577 4.955233 16 6 0 1.092110 7.559656 4.616778 17 6 0 0.152619 8.435646 4.211329 18 6 0 0.395118 9.854258 4.354335 19 6 0 1.684802 10.264476 4.333415 20 6 0 2.693110 9.394725 4.472221 21 6 0 3.118989 7.538248 6.306814 22 6 0 2.337709 6.872012 7.368988 23 6 0 1.066182 5.465760 8.879141 24 6 0 1.345618 6.720369 9.345924 25 6 0 0.942364 7.281868 10.649949 26 6 0 0.409225 6.470502 11.659482 27 6 0 0.024337 7.012870 12.874917 28 6 0 0.174987 8.386314 13.099484 29 6 0 0.713144 9.206773 12.102035 30 6 0 1.092424 8.653125 10.889316 31 6 0 -0.220107 8.952824 14.357587 32 1 0 4.145193 5.699409 0.373696 33 1 0 5.983075 8.833369 2.414271 34 1 0 0.855982 6.508022 4.712384 35 1 0 -0.443496 10.491798 4.629481 36 1 0 3.764721 8.310594 6.711807 37 1 0 0.507960 4.673830 9.356472 38 1 0 0.300905 5.402534 11.506719 39 1 0 -0.386158 6.377434 13.651190 40 1 0 0.830474 10.269962 12.278161 41 1 0 1.509552 9.282299 10.112333 42 1 0 5.360210 8.120744 4.807193 43 1 0 5.603743 6.364682 4.909651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227721 0.000000 3 F 5.951028 5.303510 0.000000 4 O 2.854398 4.920987 4.232132 0.000000 5 H 3.745864 5.079547 4.343004 0.978013 0.000000 6 N 7.611278 6.971010 4.047200 4.816576 4.108285 7 N 5.598016 5.957651 4.026954 2.744849 1.927638 8 N 5.648647 6.166612 2.987147 2.949629 2.510055 9 N 2.566249 5.587153 5.273843 4.211309 5.162877 10 N 9.354124 11.584305 12.169078 11.763942 12.726695 11 C 6.849986 6.457120 4.488030 4.014697 3.157006 12 C 6.914272 6.767008 3.022266 4.248980 3.759337 13 C 4.686040 6.135922 2.786081 2.416388 2.488804 14 C 3.358901 4.913396 2.985873 1.375246 1.905526 15 C 3.723177 3.689940 2.415295 2.490113 2.933944 16 C 3.611921 2.338421 3.611399 2.802518 3.143485 17 C 4.722255 1.343193 3.999817 4.126955 4.357760 18 C 5.639454 2.402987 3.561416 5.045464 5.311351 19 C 5.840385 3.592150 2.339940 4.874431 5.120128 20 C 5.123890 4.060813 1.350450 3.804035 4.058818 21 C 2.868289 4.871588 3.227202 2.398734 3.203648 22 C 1.742240 5.012962 4.640931 2.912960 3.868790 23 C 1.714210 6.003878 7.032098 4.523111 5.440847 24 C 2.542487 6.113530 6.600209 4.952435 5.915378 25 C 3.988994 7.097658 7.632435 6.409295 7.373631 26 C 4.704900 8.064022 8.980433 7.375077 8.331333 27 C 6.080141 9.111337 10.011873 8.709531 9.670613 28 C 6.765977 9.305214 9.877741 9.180391 10.144192 29 C 6.299483 8.492635 8.676390 8.434123 9.383838 30 C 4.982976 7.359700 7.470756 7.048875 7.997830 31 C 8.196765 10.547632 11.128453 10.608482 11.571706 32 H 7.363151 6.710987 5.452863 4.593624 3.651206 33 H 7.417543 7.262771 2.766851 4.940226 4.603645 34 H 3.020779 2.591228 4.492623 2.425440 2.778168 35 H 6.282909 2.661213 4.490346 6.025958 6.335532 36 H 3.733074 5.617402 2.999015 3.325889 4.055284 37 H 2.445815 6.604707 8.071154 5.293668 6.157296 38 H 4.432169 8.173750 9.337257 7.230745 8.160543 39 H 6.776735 9.925419 11.033269 9.501225 10.452850 40 H 7.123159 8.896308 8.801254 9.049878 9.978459 41 H 4.920411 6.860851 6.532620 6.602173 7.519118 42 H 5.270175 6.508280 2.254866 3.352177 3.524761 43 H 4.698153 6.962343 3.828436 2.595861 2.698589 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618698 6.149702 0.000000 10 N 15.666581 14.235647 13.682900 7.618653 0.000000 11 C 1.355024 1.320930 2.090684 7.805404 15.401108 12 C 1.323149 2.200119 1.340192 7.188610 14.596818 13 C 3.609627 2.432543 1.452941 4.917441 12.381560 14 C 4.478418 2.869717 2.437497 3.778673 11.382391 15 C 4.911404 3.727348 3.281424 3.578167 10.927039 16 C 5.527350 4.202547 4.193520 3.978638 11.036928 17 C 6.102120 5.145438 5.122100 4.764370 11.226866 18 C 6.364691 5.814799 5.491851 5.028355 11.068457 19 C 5.632775 5.337025 4.737355 4.990406 11.295072 20 C 4.746507 4.253783 3.529226 4.469476 11.371304 21 C 5.770685 4.327796 3.756945 2.409087 9.955455 22 C 7.078455 5.392373 5.045571 1.301664 8.877459 23 C 9.190184 7.256641 7.183300 2.307281 7.767147 24 C 9.293490 7.566191 7.257043 1.377052 6.865389 25 C 10.618736 8.979342 8.586967 2.459685 5.389610 26 C 11.799516 10.040445 9.745688 3.737175 4.831680 27 C 13.031807 11.342230 10.983288 4.876904 3.509229 28 C 13.201964 11.689306 11.194516 5.074800 2.595171 29 C 12.166695 10.801105 10.209829 4.230082 3.509819 30 C 10.841218 9.427670 8.869382 2.846587 4.832466 31 C 14.559374 13.095149 12.565334 6.476606 1.159951 32 H 2.151120 2.100238 3.131388 8.555115 16.147442 33 H 2.151080 3.228111 2.128639 7.336142 14.520383 34 H 5.849498 4.196458 4.458594 4.075281 11.137787 35 H 7.394010 6.894926 6.575831 5.477459 10.799529 36 H 6.018212 4.873860 4.030771 2.576116 9.735325 37 H 10.051894 8.035407 8.076357 3.350222 7.729810 38 H 11.846267 9.955929 9.788942 4.091107 5.632963 39 H 13.943041 12.180170 11.882045 5.839024 3.491917 40 H 12.479745 11.274139 10.588560 4.862934 3.493085 41 H 10.062847 8.802011 8.150224 2.480915 5.648368 42 H 3.934184 3.308010 2.069212 4.966794 12.171110 43 H 4.155939 2.792353 2.085199 5.148996 12.511123 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054583 3.612701 1.517837 0.000000 15 C 4.646115 4.114576 2.695600 1.577168 0.000000 16 C 5.023514 5.028171 3.891138 2.589679 1.476576 17 C 5.729995 5.714267 4.985022 3.826620 2.448590 18 C 6.295004 5.848145 5.306487 4.375989 2.812396 19 C 5.793027 4.945962 4.520632 3.905253 2.441832 20 C 4.866053 3.897332 3.187859 2.689579 1.467408 21 C 5.470630 4.786111 2.599129 1.467242 1.586398 22 C 6.606545 6.172156 3.887695 2.619525 2.679758 23 C 8.505422 8.404799 6.089220 4.792683 4.887779 24 C 8.791908 8.376163 6.050652 4.834763 4.713232 25 C 10.189390 9.647157 7.336230 6.189878 5.938302 26 C 11.280066 10.865376 8.499998 7.333252 7.179533 27 C 12.569753 12.058148 9.710941 8.584684 8.345126 28 C 12.873099 12.166510 9.906612 8.852503 8.463522 29 C 11.938604 11.099674 8.935364 7.939747 7.448289 30 C 10.575426 9.796394 7.606679 6.570284 6.119151 31 C 14.268196 13.502967 11.268649 10.247580 9.817559 32 H 1.080241 3.137377 4.463146 4.870849 5.412798 33 H 3.151287 1.079552 2.875824 4.062023 4.425306 34 H 5.110864 5.455476 4.160086 2.758308 2.217691 35 H 7.347080 6.895391 6.352691 5.385859 3.812642 36 H 5.942571 4.881507 2.756788 2.175434 2.211868 37 H 9.280284 9.329267 7.031053 5.733540 5.866030 38 H 11.216818 10.978793 8.584244 7.387180 7.378844 39 H 13.423967 12.994231 10.615627 9.476126 9.294974 40 H 12.359805 11.379321 9.330392 8.420105 7.827075 41 H 9.896450 8.990632 6.912734 5.949646 5.389527 42 H 4.146555 2.666687 1.086080 2.177713 2.915332 43 H 3.904356 3.175873 1.092818 2.119626 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639113 3.741086 4.073763 3.658348 2.644543 22 C 3.098230 4.146127 4.664287 4.598891 3.857673 23 C 4.748980 5.607431 6.339014 6.638824 6.124100 24 C 4.809730 5.543418 5.969981 6.148251 5.720218 25 C 6.041419 6.588681 6.822860 7.024654 6.759704 26 C 7.159069 7.707309 8.050786 8.348209 8.088506 27 C 8.344818 8.780575 8.989509 9.289098 9.132408 28 C 8.572093 8.888319 8.870227 9.091259 9.043644 29 C 7.673701 7.948085 7.781210 7.900273 7.884773 30 C 6.367135 6.747298 6.680937 6.776961 6.655169 31 C 9.927044 10.166265 10.062611 10.287524 10.315163 32 H 5.548475 6.176979 6.868137 6.524778 5.706295 33 H 5.513158 6.114067 6.002610 4.919993 3.920988 34 H 1.082050 2.112228 3.396746 3.865424 3.430127 35 H 3.309940 2.181276 1.088777 2.160783 3.326650 36 H 3.477916 4.394918 4.392584 3.714898 2.709139 37 H 5.579779 6.383574 7.202148 7.607324 7.135660 38 H 7.262952 7.902181 8.425159 8.775531 8.434713 39 H 9.230576 9.676646 9.956415 10.306256 10.140977 40 H 8.130867 8.300480 7.946657 7.990550 8.072679 41 H 5.774330 6.113913 5.892676 5.864407 5.764053 42 H 4.309031 5.251020 5.278473 4.281200 2.974668 43 H 4.676384 5.872929 6.294067 5.558645 4.224250 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889227 2.423817 0.000000 24 C 3.612473 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539556 1.475932 0.000000 26 C 6.093763 4.721080 3.028431 2.508349 1.400610 27 C 7.279620 5.973842 4.409673 3.779567 2.421903 28 C 7.451625 6.309442 5.209142 4.270241 2.794439 29 C 6.492815 5.521961 4.950441 3.765419 2.422056 30 C 5.133150 4.137125 3.768394 2.486305 1.400057 31 C 8.829809 7.727401 6.620237 5.705446 4.229659 32 H 6.295738 7.319570 9.048618 9.454145 10.879507 33 H 5.003221 6.456380 8.792677 8.603406 9.779689 34 H 2.953773 3.063584 4.300274 4.664175 5.988404 35 H 4.922214 5.323799 6.752761 6.298368 6.962060 36 H 1.085130 2.130203 4.480237 3.914006 4.953073 37 H 4.931813 3.482827 1.080097 2.211358 2.943409 38 H 6.288233 4.840326 2.737483 2.738092 2.162734 39 H 8.220304 6.865138 5.070789 4.653167 3.404470 40 H 6.953886 6.157743 5.889758 4.632817 3.404746 41 H 4.484860 3.744498 4.035259 2.679131 2.147663 42 H 2.758847 4.154231 6.486014 6.219170 7.372847 43 H 3.082747 4.119794 6.095438 6.159437 7.451222 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435221 2.454173 3.720412 32 H 11.913060 13.228271 13.598811 12.713555 11.341168 33 H 11.051012 12.175627 12.169943 11.034690 9.786590 34 H 6.961549 8.220307 8.621785 7.868329 6.543077 35 H 8.143639 8.961530 8.749658 7.669952 6.702633 36 H 6.254979 7.325194 7.327641 6.258579 4.970923 37 H 2.922607 4.252582 5.282381 5.303564 4.304184 38 H 1.084262 2.131112 3.384626 3.872541 3.402062 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392186 2.144501 1.083309 42 H 8.613327 9.735866 9.783616 8.717189 7.449137 43 H 8.517889 9.746557 10.031538 9.150182 7.832328 31 32 33 34 35 31 C 0.000000 32 H 15.006324 0.000000 33 H 13.458698 4.166948 0.000000 34 H 10.008245 5.504269 6.080760 0.000000 35 H 9.851619 7.882560 6.997025 4.191179 0.000000 36 H 8.645766 6.865471 4.864485 3.963296 5.177144 37 H 6.622011 9.745334 9.771019 5.005291 7.556352 38 H 4.582953 11.781803 11.257455 6.906027 8.587848 39 H 2.675669 14.045807 13.147893 9.025642 9.915770 40 H 2.676301 13.175492 11.220937 8.449486 7.757223 41 H 4.595918 10.706295 8.914825 6.105998 5.944657 42 H 11.092444 5.195674 2.573300 4.785178 6.271879 43 H 11.396456 4.810908 3.530614 4.754018 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591358 2.279790 0.000000 39 H 8.313960 4.705987 2.453822 0.000000 40 H 6.590388 6.321153 4.956553 4.303159 0.000000 41 H 4.194469 4.776244 4.296244 4.955348 2.475366 42 H 2.491823 7.491427 8.824334 10.690002 8.997388 43 H 3.227436 6.971384 8.518634 10.596867 9.608863 41 42 43 41 H 0.000000 42 H 6.657423 0.000000 43 H 7.234832 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258432 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8536030410 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8194556029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000011 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2457. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3450 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2457. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3331 1226. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001263 -0.000000334 -0.000000160 2 9 -0.000000004 -0.000001501 0.000000057 3 9 -0.000001118 0.000001078 0.000000115 4 8 0.000001433 0.000000789 -0.000000237 5 1 0.000001118 0.000001071 0.000000173 6 7 0.000000026 0.000002448 -0.000000085 7 7 0.000000714 0.000001502 0.000000150 8 7 0.000000300 0.000001312 -0.000000086 9 7 0.000000120 0.000000081 0.000000087 10 7 -0.000001130 -0.000001750 0.000000395 11 6 0.000000979 0.000001621 0.000000270 12 6 -0.000000408 0.000002140 -0.000000473 13 6 0.000000539 0.000001960 -0.000000380 14 6 0.000000241 -0.000000605 0.000000053 15 6 0.000000035 0.000001162 0.000000139 16 6 -0.000000044 -0.000000521 -0.000000007 17 6 -0.000000916 -0.000001441 0.000000133 18 6 -0.000001279 -0.000000584 0.000000077 19 6 -0.000001335 0.000000146 0.000000132 20 6 -0.000001142 -0.000000226 0.000000242 21 6 0.000000034 0.000001171 -0.000001002 22 6 0.000000273 -0.000000218 0.000000296 23 6 0.000001317 -0.000000884 -0.000000101 24 6 0.000000397 -0.000000637 -0.000000106 25 6 0.000000201 -0.000000950 -0.000000116 26 6 0.000000580 -0.000001390 0.000000065 27 6 0.000000318 -0.000001607 0.000000104 28 6 -0.000000523 -0.000001155 0.000000328 29 6 -0.000000935 -0.000001029 0.000000030 30 6 -0.000000545 -0.000000529 0.000000197 31 6 -0.000000525 -0.000002211 -0.000000673 32 1 0.000001051 0.000001431 0.000000015 33 1 -0.000000687 0.000002347 0.000000146 34 1 0.000000636 -0.000000566 0.000000004 35 1 -0.000001774 -0.000001457 0.000000054 36 1 -0.000000475 0.000000764 0.000000267 37 1 0.000001685 -0.000000954 -0.000000201 38 1 0.000001248 -0.000001180 -0.000000054 39 1 0.000000760 -0.000001765 -0.000000127 40 1 -0.000001539 -0.000001074 0.000000086 41 1 -0.000001028 -0.000000556 0.000000127 42 1 -0.000000395 0.000001933 0.000000069 43 1 0.000000535 0.000002169 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002448 RMS 0.000000930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000147 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= 5.91D-12 DEPred=-2.49D-11 R=-2.38D-01 Trust test=-2.38D-01 RLast= 1.00D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00246 0.00427 0.01028 0.01077 Eigenvalues --- 0.01284 0.01454 0.01495 0.01574 0.01789 Eigenvalues --- 0.01857 0.01876 0.01924 0.02006 0.02093 Eigenvalues --- 0.02100 0.02151 0.02158 0.02166 0.02185 Eigenvalues --- 0.02189 0.02212 0.02216 0.02228 0.02363 Eigenvalues --- 0.02436 0.02453 0.02462 0.02532 0.02611 Eigenvalues --- 0.02822 0.03249 0.03946 0.04709 0.05121 Eigenvalues --- 0.05438 0.05780 0.06065 0.06586 0.06769 Eigenvalues --- 0.07925 0.08106 0.09300 0.10143 0.12265 Eigenvalues --- 0.12915 0.15291 0.15851 0.15886 0.15961 Eigenvalues --- 0.15995 0.16000 0.16003 0.16032 0.16098 Eigenvalues --- 0.16538 0.17581 0.17991 0.20267 0.20898 Eigenvalues --- 0.21978 0.22211 0.22781 0.22927 0.23818 Eigenvalues --- 0.23936 0.24198 0.24365 0.24474 0.24960 Eigenvalues --- 0.24997 0.25132 0.25748 0.25931 0.26909 Eigenvalues --- 0.28804 0.29917 0.30442 0.31337 0.32243 Eigenvalues --- 0.33182 0.33323 0.34450 0.34725 0.34977 Eigenvalues --- 0.35057 0.35127 0.35254 0.35359 0.35405 Eigenvalues --- 0.35432 0.35479 0.35583 0.35739 0.35823 Eigenvalues --- 0.35974 0.36014 0.37022 0.40240 0.41075 Eigenvalues --- 0.42057 0.42548 0.44100 0.45825 0.46384 Eigenvalues --- 0.46660 0.47859 0.48330 0.48922 0.49491 Eigenvalues --- 0.50316 0.51035 0.51382 0.52414 0.53518 Eigenvalues --- 0.54456 0.56637 0.56761 0.58069 0.60788 Eigenvalues --- 0.64345 0.70360 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.06135119D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89856197D-03 Quartic linear search produced a step of -0.58277. Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00001 2.98042 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99786 -0.00000 0.00000 -0.00000 -0.00000 2.99786 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79173 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 -0.00000 2.78911 R37 2.64677 0.00000 -0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 -0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 -0.00000 0.00000 0.00000 2.64526 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 -0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 -0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 -0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 -0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 0.00000 2.27724 A8 1.94935 -0.00000 -0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 -0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 -0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 -0.00000 0.00000 0.00000 1.90537 A18 1.96262 -0.00000 -0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 -0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.530344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726313 5.241529 7.313105 2 9 0 -1.081836 8.017316 3.886935 3 9 0 3.941735 9.708329 4.064367 4 8 0 3.113878 5.632909 4.849559 5 1 0 3.282441 5.418420 3.910362 6 7 0 5.207378 7.486105 0.927535 7 7 0 4.350325 6.048681 2.434497 8 7 0 4.957686 7.084107 3.062188 9 7 0 2.066901 7.504823 8.473768 10 7 0 -0.539614 9.410709 15.374316 11 6 0 4.524164 6.338768 1.157592 12 6 0 5.457616 7.928323 2.149234 13 6 0 4.960718 7.154463 4.513421 14 6 0 3.562383 6.916820 5.053804 15 6 0 2.450046 8.030582 4.955247 16 6 0 1.092119 7.559670 4.616795 17 6 0 0.152635 8.435663 4.211337 18 6 0 0.395144 9.854274 4.354330 19 6 0 1.684830 10.264486 4.333416 20 6 0 2.693131 9.394727 4.472234 21 6 0 3.119004 7.538241 6.306819 22 6 0 2.337723 6.872006 7.368994 23 6 0 1.066202 5.465751 8.879149 24 6 0 1.345629 6.720363 9.345928 25 6 0 0.942366 7.281865 10.649949 26 6 0 0.409250 6.470495 11.659491 27 6 0 0.024352 7.012865 12.874922 28 6 0 0.174969 8.386315 13.099475 29 6 0 0.713104 9.206778 12.102018 30 6 0 1.092395 8.653128 10.889303 31 6 0 -0.220135 8.952827 14.357575 32 1 0 4.145157 5.699414 0.373692 33 1 0 5.983048 8.833372 2.414261 34 1 0 0.855981 6.508039 4.712411 35 1 0 -0.443470 10.491822 4.629461 36 1 0 3.764745 8.310578 6.711814 37 1 0 0.507982 4.673820 9.356482 38 1 0 0.300956 5.402524 11.506738 39 1 0 -0.386125 6.377426 13.651203 40 1 0 0.830408 10.269971 12.278133 41 1 0 1.509505 9.282305 10.112313 42 1 0 5.360221 8.120727 4.807188 43 1 0 5.603743 6.364662 4.909635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227747 0.000000 3 F 5.951025 5.303515 0.000000 4 O 2.854396 4.920982 4.232130 0.000000 5 H 3.745863 5.079540 4.343006 0.978013 0.000000 6 N 7.611270 6.970971 4.047202 4.816570 4.108279 7 N 5.598013 5.957640 4.026965 2.744848 1.927636 8 N 5.648642 6.166596 2.987149 2.949627 2.510051 9 N 2.566250 5.587148 5.273828 4.211309 5.162876 10 N 9.354123 11.584277 12.169060 11.763941 12.726693 11 C 6.849981 6.457094 4.488040 4.014693 3.157001 12 C 6.914264 6.766975 3.022259 4.248975 3.759331 13 C 4.686034 6.135915 2.786074 2.416388 2.488802 14 C 3.358897 4.913394 2.985870 1.375245 1.905525 15 C 3.723184 3.689939 2.415293 2.490116 2.933949 16 C 3.611934 2.338421 3.611402 2.802517 3.143487 17 C 4.722279 1.343193 3.999820 4.126951 4.357755 18 C 5.639483 2.402986 3.561417 5.045463 5.311346 19 C 5.840408 3.592152 2.339940 4.874433 5.120126 20 C 5.123898 4.060813 1.350450 3.804034 4.058818 21 C 2.868289 4.871592 3.227191 2.398734 3.203648 22 C 1.742239 5.012969 4.640921 2.912959 3.868790 23 C 1.714210 6.003895 7.032090 4.523109 5.440846 24 C 2.542487 6.113532 6.600197 4.952434 5.915376 25 C 3.988994 7.097650 7.632420 6.409294 7.373630 26 C 4.704900 8.064032 8.980419 7.375076 8.331332 27 C 6.080141 9.111338 10.011858 8.709530 9.670612 28 C 6.765975 9.305193 9.877724 9.180390 10.144190 29 C 6.299482 8.492597 8.676373 8.434122 9.383836 30 C 4.982976 7.359666 7.470739 7.048874 7.997828 31 C 8.196764 10.547606 11.128436 10.608481 11.571704 32 H 7.363146 6.710961 5.452877 4.593620 3.651202 33 H 7.417533 7.262733 2.766832 4.940220 4.603639 34 H 3.020784 2.591228 4.492627 2.425441 2.778176 35 H 6.282951 2.661209 4.490346 6.025961 6.335528 36 H 3.733070 5.617409 2.999001 3.325888 4.055284 37 H 2.445815 6.604728 8.071148 5.293666 6.157295 38 H 4.432169 8.173778 9.337244 7.230743 8.160542 39 H 6.776735 9.925430 11.033254 9.501224 10.452849 40 H 7.123158 8.896254 8.801236 9.049879 9.978457 41 H 4.920410 6.860800 6.532602 6.602173 7.519116 42 H 5.270169 6.508275 2.254854 3.352177 3.524759 43 H 4.698144 6.962337 3.828428 2.595861 2.698585 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173651 6.618699 6.149703 0.000000 10 N 15.666572 14.235648 13.682905 7.618654 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401101 12 C 1.323149 2.200119 1.340192 7.188604 14.596816 13 C 3.609627 2.432542 1.452941 4.917446 12.381573 14 C 4.478413 2.869719 2.437497 3.778673 11.382391 15 C 4.911394 3.727355 3.281424 3.578158 10.927023 16 C 5.527332 4.202549 4.193515 3.978624 11.036900 17 C 6.102084 5.145430 5.122085 4.764368 11.226845 18 C 6.364648 5.814788 5.491834 5.028366 11.068451 19 C 5.632741 5.337019 4.737343 4.990414 11.295068 20 C 4.746490 4.253786 3.529221 4.469471 11.371292 21 C 5.770677 4.327796 3.756943 2.409088 9.955457 22 C 7.078448 5.392373 5.045569 1.301664 8.877459 23 C 9.190176 7.256639 7.183298 2.307282 7.767145 24 C 9.293482 7.566191 7.257042 1.377052 6.865389 25 C 10.618727 8.979342 8.586968 2.459686 5.389609 26 C 11.799507 10.040444 9.745687 3.737174 4.831680 27 C 13.031798 11.342230 10.983288 4.876903 3.509228 28 C 13.201956 11.689307 11.194519 5.074800 2.595171 29 C 12.166687 10.801107 10.209835 4.230084 3.509819 30 C 10.841210 9.427672 8.869387 2.846590 4.832466 31 C 14.559365 13.095150 12.565338 6.476606 1.159951 32 H 2.151121 2.100238 3.131388 8.555109 16.147431 33 H 2.151080 3.228111 2.128639 7.336135 14.520381 34 H 5.849491 4.196468 4.458596 4.075256 11.137747 35 H 7.393961 6.894914 6.575815 5.477483 10.799535 36 H 6.018207 4.873861 4.030770 2.576121 9.735335 37 H 10.051886 8.035404 8.076354 3.350222 7.729806 38 H 11.846258 9.955927 9.788937 4.091104 5.632963 39 H 13.943032 12.180169 11.882043 5.839022 3.491917 40 H 12.479737 11.274142 10.588569 4.862937 3.493085 41 H 10.062839 8.802014 8.150232 2.480919 5.648367 42 H 3.934185 3.308010 2.069213 4.966800 12.171126 43 H 4.155942 2.792348 2.085199 5.149006 12.511146 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054582 3.612696 1.517837 0.000000 15 C 4.646115 4.114565 2.695602 1.577173 0.000000 16 C 5.023507 5.028154 3.891136 2.589679 1.476575 17 C 5.729973 5.714235 4.985017 3.826620 2.448589 18 C 6.294976 5.848107 5.306483 4.375992 2.812397 19 C 5.793008 4.945930 4.520629 3.905257 2.441835 20 C 4.866048 3.897313 3.187857 2.689581 1.467407 21 C 5.470626 4.786103 2.599129 1.467241 1.586397 22 C 6.606541 6.172149 3.887696 2.619524 2.679756 23 C 8.505416 8.404792 6.089219 4.792680 4.887780 24 C 8.791903 8.376157 6.050656 4.834762 4.713226 25 C 10.189385 9.647152 7.336236 6.189878 5.938292 26 C 11.280060 10.865369 8.499999 7.333250 7.179527 27 C 12.569747 12.058142 9.710945 8.584683 8.345118 28 C 12.873093 12.166507 9.906623 8.852503 8.463509 29 C 11.938598 11.099673 8.935380 7.939749 7.448271 30 C 10.575420 9.796392 7.606694 6.570286 6.119134 31 C 14.268189 13.502964 11.268661 10.247581 9.817544 32 H 1.080240 3.137377 4.463145 4.870847 5.412799 33 H 3.151287 1.079551 2.875825 4.062017 4.425289 34 H 5.110867 5.455468 4.160087 2.758308 2.217690 35 H 7.347048 6.895351 6.352690 5.385867 3.812646 36 H 5.942569 4.881502 2.756789 2.175433 2.211868 37 H 9.280278 9.329260 7.031051 5.733537 5.866032 38 H 11.216812 10.978784 8.584239 7.387175 7.378843 39 H 13.423961 12.994224 10.615628 9.476124 9.294968 40 H 12.359799 11.379322 9.330413 8.420110 7.827053 41 H 9.896444 8.990632 6.912754 5.949651 5.389505 42 H 4.146555 2.666688 1.086079 2.177713 2.915333 43 H 3.904355 3.175878 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639111 3.741091 4.073775 3.658359 2.644544 22 C 3.098228 4.146135 4.664305 4.598905 3.857675 23 C 4.748982 5.607447 6.339041 6.638844 6.124104 24 C 4.809720 5.543421 5.969997 6.148264 5.720216 25 C 6.041403 6.588677 6.822870 7.024662 6.759698 26 C 7.159062 7.707317 8.050809 8.348224 8.088504 27 C 8.344806 8.780577 8.989526 9.289109 9.132404 28 C 8.572069 8.888304 8.870228 9.091260 9.043634 29 C 7.673668 7.948056 7.781196 7.900264 7.884759 30 C 6.367104 6.747272 6.680927 6.776954 6.655155 31 C 9.927018 10.166246 10.062608 10.287522 10.315151 32 H 5.548470 6.176958 6.868111 6.524761 5.706292 33 H 5.513136 6.114031 6.002565 4.919952 3.920960 34 H 1.082050 2.112228 3.396746 3.865427 3.430127 35 H 3.309940 2.181274 1.088777 2.160783 3.326650 36 H 3.477916 4.394926 4.392600 3.714913 2.709142 37 H 5.579783 6.383593 7.202177 7.607346 7.135664 38 H 7.262957 7.902204 8.425194 8.775554 8.434716 39 H 9.230570 9.676656 9.956439 10.306272 10.140975 40 H 8.130826 8.300438 7.946629 7.990532 8.072660 41 H 5.774288 6.113871 5.892649 5.864390 5.764035 42 H 4.309029 5.251017 5.278471 4.281199 2.974666 43 H 4.676382 5.872925 6.294065 5.558645 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588826 2.539555 1.475932 0.000000 26 C 6.093762 4.721079 3.028432 2.508348 1.400610 27 C 7.279620 5.973841 4.409673 3.779567 2.421903 28 C 7.451627 6.309442 5.209141 4.270241 2.794438 29 C 6.492819 5.521962 4.950439 3.765419 2.422056 30 C 5.133155 4.137127 3.768392 2.486305 1.400057 31 C 8.829811 7.727400 6.620235 5.705446 4.229658 32 H 6.295735 7.319566 9.048611 9.454138 10.879499 33 H 5.003211 6.456371 8.792669 8.603399 9.779684 34 H 2.953765 3.063571 4.300263 4.664152 5.988375 35 H 4.922234 5.323828 6.752803 6.298399 6.962086 36 H 1.085130 2.130204 4.480237 3.914009 4.953079 37 H 4.931813 3.482827 1.080097 2.211358 2.943407 38 H 6.288230 4.840323 2.737485 2.738091 2.162734 39 H 8.220303 6.865137 5.070789 4.653167 3.404470 40 H 6.953892 6.157745 5.889756 4.632817 3.404746 41 H 4.484867 3.744501 4.035257 2.679132 2.147664 42 H 2.758847 4.154232 6.486013 6.219174 7.372855 43 H 3.082748 4.119797 6.095438 6.159444 7.451235 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228263 13.598801 12.713545 11.341158 33 H 11.051004 12.175620 12.169940 11.034689 9.786588 34 H 6.961529 8.220282 8.621748 7.868284 6.543034 35 H 8.143679 8.961563 8.749672 7.669948 6.702633 36 H 6.254979 7.325196 7.327650 6.258593 4.970937 37 H 2.922608 4.252582 5.282378 5.303560 4.304180 38 H 1.084262 2.131112 3.384626 3.872542 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871440 3.392185 2.144501 1.083309 42 H 8.613329 9.735871 9.783629 8.717209 7.449155 43 H 8.517893 9.746567 10.031557 9.150210 7.832354 31 32 33 34 35 31 C 0.000000 32 H 15.006314 0.000000 33 H 13.458696 4.166948 0.000000 34 H 10.008206 5.504275 6.080747 0.000000 35 H 9.851628 7.882528 6.996978 4.191179 0.000000 36 H 8.645775 6.865470 4.864477 3.963290 5.177170 37 H 6.622007 9.745327 9.771011 5.005283 7.556396 38 H 4.582953 11.781798 11.257443 6.906019 8.587902 39 H 2.675669 14.045800 13.147885 9.025623 9.915813 40 H 2.676301 13.175481 11.220940 8.449434 7.757201 41 H 4.595918 10.706284 8.914826 6.105947 5.944637 42 H 11.092459 5.195674 2.573301 4.785177 6.271882 43 H 11.396478 4.810905 3.530622 4.754019 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591352 2.279796 0.000000 39 H 8.313959 4.705988 2.453822 0.000000 40 H 6.590407 6.321148 4.956553 4.303159 0.000000 41 H 4.194491 4.776239 4.296245 4.955348 2.475366 42 H 2.491824 7.491426 8.824328 10.690003 8.997415 43 H 3.227437 6.971382 8.518628 10.596871 9.608898 41 42 43 41 H 0.000000 42 H 6.657449 0.000000 43 H 7.234866 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258439 0.0643668 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8541969960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8200495433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000008 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000003 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1328 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1768 1275. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001200 -0.000000295 -0.000000194 2 9 -0.000000143 -0.000001608 0.000000046 3 9 -0.000001027 0.000001201 -0.000000015 4 8 0.000001337 0.000000665 -0.000000077 5 1 0.000001157 0.000000924 -0.000000043 6 7 0.000000154 0.000002197 0.000000101 7 7 0.000000557 0.000001320 0.000000005 8 7 0.000000340 0.000001657 -0.000000011 9 7 0.000000169 -0.000000088 0.000000016 10 7 -0.000000986 -0.000001912 0.000000154 11 6 0.000000959 0.000001744 0.000000109 12 6 -0.000000260 0.000002092 -0.000000550 13 6 0.000000251 0.000001775 -0.000000091 14 6 0.000000217 0.000000434 0.000000035 15 6 -0.000000078 0.000000303 0.000000115 16 6 -0.000000059 -0.000000425 -0.000000096 17 6 -0.000000610 -0.000001276 0.000000064 18 6 -0.000001228 -0.000000552 0.000000114 19 6 -0.000001644 -0.000000083 0.000000143 20 6 -0.000001141 0.000000203 0.000000293 21 6 -0.000000051 0.000000879 -0.000000443 22 6 0.000000384 -0.000000029 0.000000121 23 6 0.000001291 -0.000000771 -0.000000170 24 6 0.000000433 -0.000000564 0.000000003 25 6 0.000000168 -0.000000881 -0.000000066 26 6 0.000000581 -0.000001255 -0.000000082 27 6 0.000000251 -0.000001625 -0.000000024 28 6 -0.000000421 -0.000001358 0.000000069 29 6 -0.000000791 -0.000001026 0.000000027 30 6 -0.000000528 -0.000000785 0.000000097 31 6 -0.000000805 -0.000001793 0.000000074 32 1 0.000001080 0.000001437 -0.000000012 33 1 -0.000000717 0.000002321 0.000000117 34 1 0.000000638 -0.000000603 -0.000000084 35 1 -0.000001651 -0.000001464 0.000000200 36 1 -0.000000456 0.000000836 0.000000165 37 1 0.000001651 -0.000001021 -0.000000166 38 1 0.000001165 -0.000001225 -0.000000112 39 1 0.000000655 -0.000001754 -0.000000079 40 1 -0.000001445 -0.000001051 0.000000173 41 1 -0.000000917 -0.000000557 0.000000114 42 1 -0.000000346 0.000001940 0.000000043 43 1 0.000000667 0.000002073 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000893 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 0.000000111 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 27 DE= 0.00D+00 DEPred=-3.53D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.56D-05 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00215 0.00368 0.01026 0.01076 Eigenvalues --- 0.01237 0.01457 0.01485 0.01566 0.01793 Eigenvalues --- 0.01858 0.01878 0.01942 0.02011 0.02092 Eigenvalues --- 0.02099 0.02150 0.02156 0.02175 0.02186 Eigenvalues --- 0.02200 0.02212 0.02221 0.02238 0.02364 Eigenvalues --- 0.02420 0.02456 0.02470 0.02533 0.02621 Eigenvalues --- 0.02776 0.03267 0.04544 0.04854 0.05226 Eigenvalues --- 0.05360 0.05795 0.06193 0.06592 0.06774 Eigenvalues --- 0.07813 0.08152 0.09274 0.10162 0.12182 Eigenvalues --- 0.13023 0.15489 0.15854 0.15942 0.15962 Eigenvalues --- 0.15997 0.16002 0.16007 0.16092 0.16123 Eigenvalues --- 0.16566 0.17627 0.18045 0.20111 0.20876 Eigenvalues --- 0.21999 0.22276 0.22834 0.22943 0.23856 Eigenvalues --- 0.23964 0.24095 0.24425 0.24635 0.24978 Eigenvalues --- 0.25000 0.25143 0.25791 0.25936 0.27260 Eigenvalues --- 0.28755 0.30126 0.30598 0.31409 0.32243 Eigenvalues --- 0.33205 0.33298 0.34480 0.34743 0.34981 Eigenvalues --- 0.35054 0.35130 0.35268 0.35373 0.35415 Eigenvalues --- 0.35447 0.35491 0.35636 0.35744 0.35813 Eigenvalues --- 0.35980 0.36017 0.37029 0.40260 0.40707 Eigenvalues --- 0.41964 0.42548 0.44282 0.45827 0.46584 Eigenvalues --- 0.46711 0.47875 0.48301 0.48963 0.49627 Eigenvalues --- 0.50625 0.51101 0.52005 0.52458 0.53448 Eigenvalues --- 0.54593 0.56677 0.56882 0.58213 0.60750 Eigenvalues --- 0.64363 0.68970 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.67894059D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38988 0.61012 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 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 -0.00000 0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 -0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 -0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99786 -0.00000 0.00000 -0.00000 0.00000 2.99786 R26 2.54545 -0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 0.00000 2.73307 R29 2.55777 0.00000 -0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 -0.00000 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-3.14143 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.294206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726295 5.241538 7.313096 2 9 0 -1.081838 8.017300 3.886924 3 9 0 3.941724 9.708335 4.064363 4 8 0 3.113887 5.632910 4.849564 5 1 0 3.282455 5.418419 3.910368 6 7 0 5.207376 7.486104 0.927538 7 7 0 4.350346 6.048673 2.434506 8 7 0 4.957691 7.084111 3.062192 9 7 0 2.066901 7.504824 8.473769 10 7 0 -0.539592 9.410705 15.374326 11 6 0 4.524182 6.338757 1.157600 12 6 0 5.457608 7.928331 2.149235 13 6 0 4.960719 7.154474 4.513425 14 6 0 3.562384 6.916824 5.053805 15 6 0 2.450041 8.030580 4.955241 16 6 0 1.092117 7.559662 4.616786 17 6 0 0.152629 8.435651 4.211328 18 6 0 0.395132 9.854263 4.354324 19 6 0 1.684816 10.264482 4.333412 20 6 0 2.693120 9.394726 4.472230 21 6 0 3.118998 7.538246 6.306818 22 6 0 2.337718 6.872009 7.368992 23 6 0 1.066187 5.465758 8.879142 24 6 0 1.345624 6.720366 9.345926 25 6 0 0.942366 7.281866 10.649950 26 6 0 0.409227 6.470500 11.659482 27 6 0 0.024335 7.012868 12.874916 28 6 0 0.174981 8.386313 13.099481 29 6 0 0.713138 9.206773 12.102033 30 6 0 1.092423 8.653124 10.889315 31 6 0 -0.220118 8.952823 14.357583 32 1 0 4.145185 5.699393 0.373702 33 1 0 5.983026 8.833389 2.414259 34 1 0 0.855984 6.508029 4.712400 35 1 0 -0.443485 10.491807 4.629454 36 1 0 3.764732 8.310588 6.711812 37 1 0 0.507962 4.673829 9.356471 38 1 0 0.300909 5.402532 11.506720 39 1 0 -0.386160 6.377432 13.651189 40 1 0 0.830464 10.269962 12.278157 41 1 0 1.509550 9.282298 10.112333 42 1 0 5.360214 8.120742 4.807189 43 1 0 5.603749 6.364680 4.909645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227726 0.000000 3 F 5.951022 5.303514 0.000000 4 O 2.854396 4.920986 4.232132 0.000000 5 H 3.745862 5.079546 4.343009 0.978013 0.000000 6 N 7.611265 6.970965 4.047203 4.816566 4.108274 7 N 5.598013 5.957654 4.026976 2.744848 1.927636 8 N 5.648644 6.166598 2.987153 2.949626 2.510049 9 N 2.566250 5.587158 5.273830 4.211307 5.162876 10 N 9.354123 11.584300 12.169060 11.763940 12.726693 11 C 6.849978 6.457103 4.488049 4.014691 3.156999 12 C 6.914261 6.766966 3.022256 4.248971 3.759327 13 C 4.686041 6.135916 2.786075 2.416388 2.488801 14 C 3.358899 4.913396 2.985871 1.375245 1.905525 15 C 3.723177 3.689939 2.415293 2.490117 2.933949 16 C 3.611920 2.338421 3.611402 2.802519 3.143490 17 C 4.722261 1.343193 3.999819 4.126954 4.357761 18 C 5.639465 2.402985 3.561416 5.045465 5.311351 19 C 5.840394 3.592152 2.339940 4.874435 5.120131 20 C 5.123889 4.060813 1.350450 3.804036 4.058821 21 C 2.868289 4.871591 3.227191 2.398733 3.203647 22 C 1.742239 5.012968 4.640921 2.912958 3.868789 23 C 1.714210 6.003883 7.032088 4.523109 5.440845 24 C 2.542487 6.113535 6.600197 4.952433 5.915376 25 C 3.988994 7.097660 7.632421 6.409294 7.373630 26 C 4.704900 8.064026 8.980420 7.375075 8.331331 27 C 6.080141 9.111339 10.011858 8.709529 9.670612 28 C 6.765976 9.305212 9.877725 9.180389 10.144190 29 C 6.299483 8.492632 8.676374 8.434121 9.383836 30 C 4.982976 7.359699 7.470740 7.048873 7.997829 31 C 8.196765 10.547628 11.128436 10.608480 11.571704 32 H 7.363141 6.710976 5.452888 4.593618 3.651199 33 H 7.417530 7.262716 2.766819 4.940216 4.603634 34 H 3.020772 2.591228 4.492626 2.425443 2.778177 35 H 6.282929 2.661208 4.490347 6.025963 6.335533 36 H 3.733073 5.617407 2.999001 3.325888 4.055283 37 H 2.445815 6.604711 8.071144 5.293666 6.157294 38 H 4.432169 8.173757 9.337245 7.230744 8.160541 39 H 6.776735 9.925422 11.033255 9.501224 10.452848 40 H 7.123158 8.896302 8.801237 9.049877 9.978458 41 H 4.920411 6.860848 6.532603 6.602172 7.519117 42 H 5.270176 6.508274 2.254851 3.352177 3.524758 43 H 4.698156 6.962340 3.828428 2.595863 2.698586 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173649 6.618701 6.149702 0.000000 10 N 15.666570 14.235649 13.682902 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401103 12 C 1.323149 2.200119 1.340192 7.188601 14.596810 13 C 3.609626 2.432541 1.452941 4.917444 12.381566 14 C 4.478410 2.869721 2.437496 3.778673 11.382390 15 C 4.911388 3.727361 3.281424 3.578164 10.927030 16 C 5.527325 4.202558 4.193515 3.978634 11.036915 17 C 6.102080 5.145444 5.122088 4.764376 11.226861 18 C 6.364647 5.814804 5.491839 5.028370 11.068464 19 C 5.632742 5.337035 4.737348 4.990416 11.295075 20 C 4.746489 4.253797 3.529225 4.469474 11.371297 21 C 5.770675 4.327799 3.756943 2.409088 9.955455 22 C 7.078444 5.392375 5.045569 1.301664 8.877458 23 C 9.190171 7.256640 7.183298 2.307281 7.767146 24 C 9.293478 7.566192 7.257042 1.377052 6.865389 25 C 10.618725 8.979344 8.586967 2.459685 5.389609 26 C 11.799504 10.040445 9.745688 3.737175 4.831680 27 C 13.031796 11.342231 10.983288 4.876904 3.509229 28 C 13.201953 11.689309 11.194517 5.074800 2.595171 29 C 12.166684 10.801109 10.209830 4.230083 3.509818 30 C 10.841207 9.427674 8.869383 2.846588 4.832465 31 C 14.559363 13.095152 12.565335 6.476606 1.159951 32 H 2.151121 2.100238 3.131388 8.555112 16.147436 33 H 2.151080 3.228111 2.128639 7.336129 14.520371 34 H 5.849480 4.196471 4.458593 4.075269 11.137766 35 H 7.393961 6.894930 6.575819 5.477487 10.799551 36 H 6.018207 4.873865 4.030772 2.576117 9.735328 37 H 10.051880 8.035404 8.076354 3.350222 7.729808 38 H 11.846256 9.955928 9.788942 4.091106 5.632963 39 H 13.943030 12.180170 11.882045 5.839023 3.491918 40 H 12.479734 11.274144 10.588562 4.862934 3.493084 41 H 10.062836 8.802016 8.150226 2.480916 5.648367 42 H 3.934185 3.308010 2.069213 4.966797 12.171118 43 H 4.155945 2.792345 2.085199 5.149000 12.511133 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054582 3.612692 1.517837 0.000000 15 C 4.646117 4.114557 2.695601 1.577172 0.000000 16 C 5.023509 5.028144 3.891136 2.589680 1.476575 17 C 5.729982 5.714227 4.985018 3.826621 2.448589 18 C 6.294989 5.848102 5.306483 4.375992 2.812397 19 C 5.793021 4.945926 4.520630 3.905258 2.441835 20 C 4.866057 3.897308 3.187857 2.689581 1.467407 21 C 5.470627 4.786100 2.599130 1.467241 1.586397 22 C 6.606540 6.172146 3.887696 2.619524 2.679757 23 C 8.505414 8.404789 6.089222 4.792681 4.887777 24 C 8.791902 8.376154 6.050655 4.834762 4.713228 25 C 10.189385 9.647149 7.336234 6.189878 5.938297 26 C 11.280059 10.865368 8.500002 7.333251 7.179528 27 C 12.569747 12.058140 9.710946 8.584683 8.345121 28 C 12.873095 12.166502 9.906618 8.852502 8.463516 29 C 11.938600 11.099666 8.935370 7.939747 7.448282 30 C 10.575422 9.796385 7.606684 6.570284 6.119145 31 C 14.268191 13.502959 11.268654 10.247580 9.817552 32 H 1.080240 3.137377 4.463145 4.870848 5.412803 33 H 3.151287 1.079551 2.875825 4.062011 4.425276 34 H 5.110864 5.455456 4.160087 2.758309 2.217690 35 H 7.347061 6.895345 6.352691 5.385867 3.812646 36 H 5.942572 4.881501 2.756790 2.175433 2.211868 37 H 9.280275 9.329257 7.031055 5.733538 5.866028 38 H 11.216811 10.978785 8.584247 7.387179 7.378841 39 H 13.423961 12.994224 10.615631 9.476125 9.294969 40 H 12.359803 11.379313 9.330398 8.420106 7.827067 41 H 9.896448 8.990623 6.912739 5.949647 5.389519 42 H 4.146555 2.666688 1.086079 2.177713 2.915331 43 H 3.904354 3.175882 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639112 3.741090 4.073771 3.658356 2.644542 22 C 3.098229 4.146134 4.664301 4.598901 3.857673 23 C 4.748977 5.607436 6.339027 6.638834 6.124098 24 C 4.809724 5.543422 5.969995 6.148260 5.720215 25 C 6.041412 6.588683 6.822873 7.024662 6.759700 26 C 7.159063 7.707312 8.050800 8.348217 8.088502 27 C 8.344810 8.780576 8.989522 9.289105 9.132403 28 C 8.572083 8.888318 8.870238 9.091264 9.043638 29 C 7.673690 7.948082 7.781218 7.900277 7.884767 30 C 6.367125 6.747297 6.680948 6.776966 6.655163 31 C 9.927033 10.166262 10.062619 10.287527 10.315156 32 H 5.548476 6.176972 6.868129 6.524780 5.706304 33 H 5.513120 6.114014 6.002549 4.919937 3.920946 34 H 1.082050 2.112228 3.396746 3.865428 3.430127 35 H 3.309941 2.181274 1.088777 2.160783 3.326650 36 H 3.477916 4.394923 4.392595 3.714907 2.709139 37 H 5.579774 6.383577 7.202160 7.607332 7.135657 38 H 7.262948 7.902186 8.425174 8.775540 8.434711 39 H 9.230569 9.676648 9.956428 10.306263 10.140972 40 H 8.130855 8.300475 7.946663 7.990552 8.072672 41 H 5.774319 6.113910 5.892685 5.864412 5.764047 42 H 4.309027 5.251015 5.278468 4.281195 2.974663 43 H 4.676384 5.872927 6.294066 5.558645 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889227 2.423817 0.000000 24 C 3.612473 2.217096 1.367485 0.000000 25 C 4.864797 3.588826 2.539556 1.475932 0.000000 26 C 6.093764 4.721080 3.028431 2.508349 1.400610 27 C 7.279620 5.973841 4.409673 3.779567 2.421903 28 C 7.451626 6.309442 5.209142 4.270241 2.794438 29 C 6.492816 5.521961 4.950441 3.765419 2.422056 30 C 5.133152 4.137125 3.768394 2.486305 1.400057 31 C 8.829810 7.727400 6.620236 5.705446 4.229658 32 H 6.295737 7.319566 9.048609 9.454139 10.879501 33 H 5.003206 6.456366 8.792665 8.603393 9.779677 34 H 2.953768 3.063576 4.300262 4.664161 5.988388 35 H 4.922231 5.323823 6.752786 6.298396 6.962088 36 H 1.085130 2.130203 4.480237 3.914007 4.953075 37 H 4.931813 3.482826 1.080097 2.211358 2.943408 38 H 6.288234 4.840325 2.737484 2.738092 2.162734 39 H 8.220305 6.865138 5.070788 4.653167 3.404470 40 H 6.953888 6.157743 5.889758 4.632817 3.404746 41 H 4.484862 3.744499 4.035259 2.679132 2.147664 42 H 2.758847 4.154233 6.486017 6.219174 7.372852 43 H 3.082748 4.119797 6.095444 6.159443 7.451230 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720411 32 H 11.913052 13.228264 13.598806 12.713552 11.341164 33 H 11.051001 12.175616 12.169932 11.034677 9.786576 34 H 6.961534 8.220290 8.621766 7.868310 6.543059 35 H 8.143668 8.961558 8.749684 7.669976 6.702659 36 H 6.254980 7.325196 7.327644 6.258582 4.970926 37 H 2.922607 4.252582 5.282380 5.303563 4.304183 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871440 3.392185 2.144501 1.083309 42 H 8.613332 9.735872 9.783623 8.717197 7.449143 43 H 8.517896 9.746566 10.031547 9.150192 7.832337 31 32 33 34 35 31 C 0.000000 32 H 15.006319 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008225 5.504274 6.080732 0.000000 35 H 9.851642 7.882547 6.996962 4.191179 0.000000 36 H 8.645768 6.865473 4.864474 3.963292 5.177164 37 H 6.622009 9.745323 9.771007 5.005278 7.556375 38 H 4.582953 11.781794 11.257446 6.906014 8.587877 39 H 2.675669 14.045799 13.147884 9.025626 9.915799 40 H 2.676301 13.175490 11.220923 8.449466 7.757244 41 H 4.595917 10.706293 8.914810 6.105980 5.944680 42 H 11.092452 5.195674 2.573300 4.785176 6.271879 43 H 11.396466 4.810903 3.530627 4.754021 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591358 2.279792 0.000000 39 H 8.313961 4.705987 2.453821 0.000000 40 H 6.590392 6.321151 4.956553 4.303159 0.000000 41 H 4.194473 4.776243 4.296245 4.955348 2.475365 42 H 2.491825 7.491431 8.824339 10.690008 8.997397 43 H 3.227437 6.971390 8.518641 10.596875 9.608873 41 42 43 41 H 0.000000 42 H 6.657430 0.000000 43 H 7.234841 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258436 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8541670050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8200195555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000000 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1701 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1701 218. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001363 -0.000000352 -0.000000038 2 9 -0.000000104 -0.000001603 0.000000096 3 9 -0.000001082 0.000001184 0.000000002 4 8 0.000001245 0.000000763 -0.000000249 5 1 0.000001164 0.000000788 -0.000000052 6 7 0.000000420 0.000002037 0.000000052 7 7 0.000000708 0.000001431 -0.000000035 8 7 0.000000340 0.000001722 -0.000000070 9 7 0.000000016 -0.000000056 -0.000000114 10 7 -0.000001041 -0.000001892 0.000000203 11 6 0.000000495 0.000001772 0.000000054 12 6 -0.000000225 0.000002091 -0.000000276 13 6 0.000000279 0.000001825 -0.000000092 14 6 0.000000201 0.000000359 0.000000182 15 6 -0.000000070 0.000000447 0.000000311 16 6 -0.000000015 -0.000000471 -0.000000046 17 6 -0.000000675 -0.000001273 -0.000000118 18 6 -0.000001119 -0.000000525 0.000000087 19 6 -0.000001603 -0.000000340 0.000000118 20 6 -0.000001232 0.000000434 0.000000154 21 6 0.000000113 0.000000905 -0.000000377 22 6 0.000000272 0.000000068 0.000000033 23 6 0.000001254 -0.000000740 -0.000000129 24 6 0.000000446 -0.000000665 0.000000011 25 6 0.000000196 -0.000000900 -0.000000056 26 6 0.000000639 -0.000001273 -0.000000019 27 6 0.000000354 -0.000001481 0.000000028 28 6 -0.000000468 -0.000001340 0.000000181 29 6 -0.000000953 -0.000001091 0.000000089 30 6 -0.000000598 -0.000000736 0.000000091 31 6 -0.000000699 -0.000001891 -0.000000201 32 1 0.000001020 0.000001471 -0.000000066 33 1 -0.000000682 0.000002280 0.000000085 34 1 0.000000610 -0.000000645 -0.000000049 35 1 -0.000001668 -0.000001431 0.000000189 36 1 -0.000000420 0.000000829 0.000000170 37 1 0.000001689 -0.000001040 -0.000000135 38 1 0.000001268 -0.000001265 -0.000000085 39 1 0.000000741 -0.000001783 -0.000000069 40 1 -0.000001535 -0.000001042 0.000000111 41 1 -0.000000981 -0.000000537 0.000000073 42 1 -0.000000308 0.000001909 0.000000039 43 1 0.000000644 0.000002056 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002280 RMS 0.000000897 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 0.000000101 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 28 DE= -2.46D-11 DEPred=-4.29D-11 R= 5.72D-01 Trust test= 5.72D-01 RLast= 5.91D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00268 0.00453 0.00995 0.01081 Eigenvalues --- 0.01222 0.01412 0.01527 0.01564 0.01790 Eigenvalues --- 0.01855 0.01877 0.01910 0.01978 0.02081 Eigenvalues --- 0.02099 0.02105 0.02151 0.02158 0.02185 Eigenvalues --- 0.02190 0.02212 0.02218 0.02228 0.02341 Eigenvalues --- 0.02451 0.02457 0.02483 0.02544 0.02610 Eigenvalues --- 0.02839 0.03265 0.03867 0.04798 0.05066 Eigenvalues --- 0.05295 0.05762 0.06142 0.06575 0.06748 Eigenvalues --- 0.07728 0.08135 0.09200 0.10145 0.12189 Eigenvalues --- 0.12907 0.15280 0.15770 0.15848 0.15961 Eigenvalues --- 0.15976 0.15997 0.16002 0.16009 0.16101 Eigenvalues --- 0.16525 0.17569 0.17991 0.20127 0.20895 Eigenvalues --- 0.21945 0.22149 0.22715 0.22948 0.23758 Eigenvalues --- 0.23904 0.24181 0.24240 0.24492 0.24958 Eigenvalues --- 0.24996 0.25162 0.25745 0.25941 0.26718 Eigenvalues --- 0.28935 0.29770 0.30343 0.31447 0.32229 Eigenvalues --- 0.33168 0.33288 0.34406 0.34728 0.34981 Eigenvalues --- 0.35020 0.35130 0.35257 0.35368 0.35409 Eigenvalues --- 0.35432 0.35473 0.35559 0.35743 0.35763 Eigenvalues --- 0.35977 0.36007 0.36875 0.40248 0.40529 Eigenvalues --- 0.41969 0.42549 0.43889 0.45814 0.46027 Eigenvalues --- 0.46665 0.47862 0.48377 0.48439 0.49562 Eigenvalues --- 0.49870 0.51042 0.51493 0.52320 0.53398 Eigenvalues --- 0.54437 0.56663 0.56731 0.58031 0.60720 Eigenvalues --- 0.64342 0.67657 1.28373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.17960003D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62933 0.37067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00001 -0.00001 2.98042 R22 2.77268 0.00000 -0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 -0.00000 0.00000 0.00000 2.79033 R24 2.77300 -0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99786 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 -0.00000 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0.00899 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13400 -0.00000 -0.00000 0.00000 0.00000 3.13400 D94 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 -0.00000 -0.00000 0.00000 0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 0.00000 -0.00000 0.00000 0.00000 3.12474 D100 -0.01064 -0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.999454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726308 5.241534 7.313103 2 9 0 -1.081851 8.017294 3.886940 3 9 0 3.941708 9.708325 4.064325 4 8 0 3.113885 5.632909 4.849563 5 1 0 3.282435 5.418426 3.910363 6 7 0 5.207427 7.486097 0.927541 7 7 0 4.350305 6.048706 2.434496 8 7 0 4.957691 7.084115 3.062191 9 7 0 2.066894 7.504828 8.473765 10 7 0 -0.539596 9.410707 15.374325 11 6 0 4.524173 6.338782 1.157592 12 6 0 5.457663 7.928311 2.149242 13 6 0 4.960715 7.154473 4.513425 14 6 0 3.562379 6.916825 5.053802 15 6 0 2.450036 8.030576 4.955237 16 6 0 1.092110 7.559657 4.616787 17 6 0 0.152619 8.435646 4.211338 18 6 0 0.395121 9.854259 4.354337 19 6 0 1.684805 10.264473 4.333412 20 6 0 2.693113 9.394721 4.472217 21 6 0 3.118993 7.538248 6.306815 22 6 0 2.337715 6.872011 7.368990 23 6 0 1.066199 5.465754 8.879148 24 6 0 1.345625 6.720367 9.345927 25 6 0 0.942365 7.281868 10.649950 26 6 0 0.409229 6.470501 11.659483 27 6 0 0.024336 7.012870 12.874916 28 6 0 0.174978 8.386316 13.099480 29 6 0 0.713133 9.206775 12.102030 30 6 0 1.092419 8.653126 10.889313 31 6 0 -0.220121 8.952827 14.357581 32 1 0 4.145156 5.699438 0.373689 33 1 0 5.983121 8.833343 2.414273 34 1 0 0.855980 6.508024 4.712399 35 1 0 -0.443492 10.491800 4.629483 36 1 0 3.764727 8.310591 6.711808 37 1 0 0.507983 4.673821 9.356482 38 1 0 0.300914 5.402533 11.506723 39 1 0 -0.386157 6.377434 13.651190 40 1 0 0.830457 10.269965 12.278153 41 1 0 1.509545 9.282301 10.112330 42 1 0 5.360211 8.120741 4.807191 43 1 0 5.603742 6.364678 4.909645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227733 0.000000 3 F 5.951032 5.303507 0.000000 4 O 2.854395 4.920989 4.232128 0.000000 5 H 3.745860 5.079533 4.342991 0.978013 0.000000 6 N 7.611284 6.971027 4.047191 4.816584 4.108293 7 N 5.598008 5.957621 4.026922 2.744845 1.927636 8 N 5.648645 6.166611 2.987134 2.949630 2.510059 9 N 2.566249 5.587144 5.273850 4.211308 5.162873 10 N 9.354123 11.584284 12.169090 11.763940 12.726691 11 C 6.849987 6.457108 4.488004 4.014701 3.157010 12 C 6.914278 6.767034 3.022269 4.248988 3.759346 13 C 4.686035 6.135922 2.786077 2.416388 2.488808 14 C 3.358898 4.913397 2.985871 1.375246 1.905524 15 C 3.723180 3.689941 2.415295 2.490114 2.933936 16 C 3.611928 2.338421 3.611398 2.802519 3.143474 17 C 4.722266 1.343193 3.999815 4.126955 4.357746 18 C 5.639466 2.402986 3.561416 5.045465 5.311338 19 C 5.840393 3.592149 2.339940 4.874430 5.120114 20 C 5.123895 4.060813 1.350449 3.804034 4.058806 21 C 2.868289 4.871587 3.227205 2.398735 3.203645 22 C 1.742239 5.012961 4.640936 2.912959 3.868787 23 C 1.714210 6.003883 7.032104 4.523109 5.440843 24 C 2.542487 6.113526 6.600217 4.952433 5.915374 25 C 3.988994 7.097648 7.632444 6.409294 7.373627 26 C 4.704899 8.064014 8.980442 7.375075 8.331329 27 C 6.080141 9.111325 10.011883 8.709529 9.670609 28 C 6.765976 9.305197 9.877752 9.180389 10.144187 29 C 6.299483 8.492617 8.676402 8.434122 9.383833 30 C 4.982977 7.359685 7.470767 7.048874 7.997825 31 C 8.196765 10.547612 11.128465 10.608480 11.571701 32 H 7.363150 6.710961 5.452830 4.593626 3.651207 33 H 7.417552 7.262817 2.766881 4.940236 4.603656 34 H 3.020783 2.591229 4.492621 2.425443 2.778160 35 H 6.282925 2.661213 4.490347 6.025960 6.335518 36 H 3.733071 5.617403 2.999025 3.325889 4.055283 37 H 2.445815 6.604716 8.071160 5.293665 6.157292 38 H 4.432169 8.173745 9.337265 7.230744 8.160540 39 H 6.776734 9.925408 11.033279 9.501224 10.452846 40 H 7.123159 8.896286 8.801267 9.049878 9.978454 41 H 4.920412 6.860834 6.532632 6.602172 7.519113 42 H 5.270169 6.508281 2.254867 3.352177 3.524764 43 H 4.698144 6.962343 3.828433 2.595859 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186478 1.354619 0.000000 9 N 8.173665 6.618689 6.149703 0.000000 10 N 15.666587 14.235637 13.682902 7.618653 0.000000 11 C 1.355023 1.320930 2.090683 7.805401 15.401103 12 C 1.323149 2.200119 1.340192 7.188619 14.596829 13 C 3.609626 2.432544 1.452941 4.917443 12.381565 14 C 4.478424 2.869708 2.437498 3.778674 11.382391 15 C 4.911415 3.727327 3.281424 3.578163 10.927033 16 C 5.527366 4.202523 4.193521 3.978630 11.036914 17 C 6.102135 5.145408 5.122098 4.764363 11.226851 18 C 6.364700 5.814766 5.491847 5.028353 11.068448 19 C 5.632779 5.336991 4.737348 4.990407 11.295071 20 C 4.746509 4.253753 3.529219 4.469478 11.371306 21 C 5.770690 4.327785 3.756944 2.409088 9.955456 22 C 7.078461 5.392364 5.045570 1.301664 8.877459 23 C 9.190191 7.256634 7.183299 2.307282 7.767146 24 C 9.293496 7.566182 7.257043 1.377053 6.865389 25 C 10.618742 8.979333 8.586968 2.459685 5.389609 26 C 11.799522 10.040438 9.745689 3.737176 4.831679 27 C 13.031813 11.342222 10.983289 4.876904 3.509228 28 C 13.201970 11.689297 11.194518 5.074800 2.595171 29 C 12.166701 10.801095 10.209831 4.230082 3.509819 30 C 10.841225 9.427660 8.869383 2.846588 4.832466 31 C 14.559380 13.095140 12.565335 6.476606 1.159951 32 H 2.151121 2.100238 3.131388 8.555107 16.147430 33 H 2.151080 3.228111 2.128639 7.336160 14.520404 34 H 5.849519 4.196442 4.458599 4.075268 11.137767 35 H 7.394019 6.894893 6.575827 5.477458 10.799519 36 H 6.018215 4.873851 4.030770 2.576119 9.735330 37 H 10.051901 8.035400 8.076355 3.350222 7.729808 38 H 11.846273 9.955924 9.788943 4.091107 5.632962 39 H 13.943047 12.180163 11.882046 5.839024 3.491917 40 H 12.479751 11.274128 10.588563 4.862934 3.493085 41 H 10.062853 8.801999 8.150226 2.480915 5.648368 42 H 3.934183 3.308009 2.069212 4.966796 12.171115 43 H 4.155935 2.792366 2.085200 5.149000 12.511132 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481025 2.536758 0.000000 14 C 4.054582 3.612710 1.517837 0.000000 15 C 4.646108 4.114594 2.695600 1.577169 0.000000 16 C 5.023507 5.028194 3.891139 2.589680 1.476576 17 C 5.729981 5.714290 4.985022 3.826621 2.448590 18 C 6.294984 5.848166 5.306486 4.375990 2.812397 19 C 5.793004 4.945979 4.520629 3.905252 2.441832 20 C 4.866034 3.897346 3.187856 2.689579 1.467408 21 C 5.470626 4.786119 2.599129 1.467242 1.586395 22 C 6.606542 6.172164 3.887694 2.619524 2.679756 23 C 8.505421 8.404807 6.089217 4.792681 4.887780 24 C 8.791906 8.376172 6.050653 4.834763 4.713229 25 C 10.189387 9.647167 7.336232 6.189878 5.938298 26 C 11.280064 10.865384 8.499999 7.333252 7.179530 27 C 12.569750 12.058157 9.710944 8.584684 8.345122 28 C 12.873095 12.166521 9.906616 8.852503 8.463518 29 C 11.938599 11.099686 8.935369 7.939748 7.448284 30 C 10.575421 9.796405 7.606683 6.570284 6.119147 31 C 14.268191 13.502977 11.268653 10.247581 9.817554 32 H 1.080240 3.137377 4.463147 4.870844 5.412783 33 H 3.151287 1.079552 2.875823 4.062037 4.425338 34 H 5.110865 5.455500 4.160089 2.758310 2.217691 35 H 7.347059 6.895411 6.352690 5.385861 3.812643 36 H 5.942567 4.881514 2.756788 2.175434 2.211868 37 H 9.280284 9.329273 7.031050 5.733538 5.866032 38 H 11.216817 10.978801 8.584245 7.387180 7.378842 39 H 13.423965 12.994239 10.615629 9.476126 9.294970 40 H 12.359799 11.379333 9.330398 8.420107 7.827069 41 H 9.896444 8.990644 6.912739 5.949648 5.389522 42 H 4.146554 2.666687 1.086080 2.177713 2.915333 43 H 3.904362 3.175864 1.092818 2.119625 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728002 2.346452 1.338813 0.000000 21 C 2.639111 3.741085 4.073763 3.658348 2.644544 22 C 3.098227 4.146127 4.664290 4.598894 3.857676 23 C 4.748982 5.607436 6.339024 6.638832 6.124106 24 C 4.809724 5.543415 5.969983 6.148255 5.720222 25 C 6.041411 6.588674 6.822859 7.024656 6.759707 26 C 7.159062 7.707303 8.050787 8.348211 8.088509 27 C 8.344808 8.780566 8.989507 9.289100 9.132411 28 C 8.572082 8.888307 8.870222 9.091259 9.043646 29 C 7.673688 7.948072 7.781202 7.900272 7.884775 30 C 6.367124 6.747287 6.680932 6.776961 6.655171 31 C 9.927031 10.166251 10.062603 10.287522 10.315164 32 H 5.548458 6.176952 6.868105 6.524744 5.706267 33 H 5.513196 6.114111 6.002655 4.920035 3.921025 34 H 1.082050 2.112228 3.396747 3.865423 3.430127 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477916 4.394919 4.392587 3.714902 2.709144 37 H 5.579782 6.383582 7.202161 7.607334 7.135666 38 H 7.262947 7.902178 8.425162 8.775534 8.434717 39 H 9.230567 9.676638 9.956414 10.306258 10.140980 40 H 8.130853 8.300464 7.946646 7.990548 8.072681 41 H 5.774318 6.113900 5.892669 5.864407 5.764056 42 H 4.309032 5.251021 5.278474 4.281199 2.974668 43 H 4.676384 5.872928 6.294067 5.558644 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475932 0.000000 26 C 6.093764 4.721080 3.028430 2.508349 1.400610 27 C 7.279621 5.973842 4.409673 3.779567 2.421903 28 C 7.451627 6.309442 5.209142 4.270241 2.794438 29 C 6.492816 5.521961 4.950441 3.765419 2.422056 30 C 5.133152 4.137125 3.768394 2.486305 1.400057 31 C 8.829810 7.727400 6.620236 5.705446 4.229658 32 H 6.295730 7.319564 9.048614 9.454138 10.879499 33 H 5.003237 6.456395 8.792690 8.603422 9.779707 34 H 2.953769 3.063577 4.300269 4.664164 5.988389 35 H 4.922216 5.323804 6.752774 6.298372 6.962060 36 H 1.085130 2.130203 4.480236 3.914007 4.953076 37 H 4.931814 3.482827 1.080097 2.211358 2.943408 38 H 6.288235 4.840326 2.737482 2.738092 2.162734 39 H 8.220305 6.865138 5.070787 4.653167 3.404470 40 H 6.953888 6.157743 5.889759 4.632817 3.404746 41 H 4.484862 3.744499 4.035260 2.679132 2.147664 42 H 2.758846 4.154230 6.486011 6.219170 7.372849 43 H 3.082748 4.119794 6.095434 6.159438 7.451226 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228263 13.598801 12.713543 11.341157 33 H 11.051027 12.175644 12.169963 11.034712 9.786611 34 H 6.961535 8.220291 8.621767 7.868311 6.543060 35 H 8.143641 8.961528 8.749652 7.669943 6.702628 36 H 6.254981 7.325197 7.327645 6.258584 4.970927 37 H 2.922606 4.252581 5.282380 5.303564 4.304184 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871440 3.392185 2.144501 1.083309 42 H 8.613328 9.735868 9.783620 8.717195 7.449141 43 H 8.517892 9.746562 10.031545 9.150190 7.832335 31 32 33 34 35 31 C 0.000000 32 H 15.006313 0.000000 33 H 13.458718 4.166948 0.000000 34 H 10.008226 5.504262 6.080795 0.000000 35 H 9.851610 7.882526 6.997070 4.191179 0.000000 36 H 8.645769 6.865464 4.864499 3.963294 5.177148 37 H 6.622010 9.745332 9.771030 5.005288 7.556369 38 H 4.582953 11.781800 11.257468 6.906015 8.587853 39 H 2.675669 14.045801 13.147909 9.025627 9.915770 40 H 2.676301 13.175478 11.220961 8.449467 7.757211 41 H 4.595917 10.706282 8.914848 6.105982 5.944649 42 H 11.092449 5.195672 2.573301 4.785180 6.271880 43 H 11.396464 4.810916 3.530598 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591359 2.279788 0.000000 39 H 8.313962 4.705986 2.453821 0.000000 40 H 6.590394 6.321153 4.956553 4.303159 0.000000 41 H 4.194474 4.776245 4.296245 4.955348 2.475365 42 H 2.491822 7.491423 8.824334 10.690004 8.997395 43 H 3.227437 6.971378 8.518635 10.596871 9.608873 41 42 43 41 H 0.000000 42 H 6.657428 0.000000 43 H 7.234840 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258437 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8539009470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8197535017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000021 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2028 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1799 1307. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001151 -0.000000403 -0.000000203 2 9 -0.000000118 -0.000001620 0.000000061 3 9 -0.000000988 0.000001200 0.000000096 4 8 0.000001295 0.000000757 -0.000000199 5 1 0.000001178 0.000000832 -0.000000006 6 7 0.000000183 0.000002261 -0.000000169 7 7 0.000001052 0.000001299 -0.000000028 8 7 0.000000320 0.000001739 0.000000135 9 7 0.000000101 -0.000000042 0.000000026 10 7 -0.000001024 -0.000001838 0.000000193 11 6 0.000000615 0.000001780 0.000000242 12 6 -0.000000406 0.000001917 -0.000000445 13 6 0.000000237 0.000001875 -0.000000247 14 6 0.000000080 0.000000142 0.000000084 15 6 -0.000000061 0.000000670 -0.000000128 16 6 -0.000000053 -0.000000359 0.000000095 17 6 -0.000000621 -0.000001273 0.000000062 18 6 -0.000001347 -0.000000754 0.000000080 19 6 -0.000001459 0.000000227 0.000000047 20 6 -0.000001264 -0.000000149 0.000000361 21 6 0.000000117 0.000000803 -0.000000330 22 6 0.000000433 -0.000000019 0.000000186 23 6 0.000001376 -0.000000796 -0.000000247 24 6 0.000000451 -0.000000518 0.000000014 25 6 0.000000170 -0.000000833 -0.000000056 26 6 0.000000638 -0.000001301 -0.000000135 27 6 0.000000253 -0.000001520 0.000000125 28 6 -0.000000418 -0.000001378 0.000000015 29 6 -0.000000849 -0.000000965 0.000000074 30 6 -0.000000555 -0.000000857 0.000000067 31 6 -0.000000767 -0.000001928 0.000000016 32 1 0.000001087 0.000001456 -0.000000030 33 1 -0.000000713 0.000002369 0.000000156 34 1 0.000000650 -0.000000580 -0.000000065 35 1 -0.000001642 -0.000001429 0.000000114 36 1 -0.000000498 0.000000855 0.000000145 37 1 0.000001644 -0.000001004 -0.000000174 38 1 0.000001202 -0.000001214 -0.000000094 39 1 0.000000683 -0.000001750 -0.000000092 40 1 -0.000001486 -0.000001071 0.000000150 41 1 -0.000000948 -0.000000549 0.000000092 42 1 -0.000000370 0.000001911 0.000000036 43 1 0.000000668 0.000002059 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000092 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 29 DE= 2.27D-12 DEPred=-5.00D-11 R=-4.55D-02 Trust test=-4.55D-02 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00208 0.00320 0.01027 0.01071 Eigenvalues --- 0.01216 0.01459 0.01482 0.01575 0.01791 Eigenvalues --- 0.01855 0.01877 0.01914 0.02009 0.02092 Eigenvalues --- 0.02100 0.02150 0.02157 0.02162 0.02186 Eigenvalues --- 0.02192 0.02212 0.02218 0.02239 0.02360 Eigenvalues --- 0.02417 0.02455 0.02469 0.02534 0.02612 Eigenvalues --- 0.02815 0.03270 0.04396 0.04837 0.05051 Eigenvalues --- 0.05337 0.05812 0.06201 0.06584 0.06850 Eigenvalues --- 0.07868 0.08172 0.09229 0.10115 0.12126 Eigenvalues --- 0.12914 0.15470 0.15849 0.15941 0.15962 Eigenvalues --- 0.15997 0.16001 0.16004 0.16044 0.16117 Eigenvalues --- 0.16569 0.17622 0.18032 0.20183 0.20889 Eigenvalues --- 0.21979 0.22311 0.22802 0.22938 0.23778 Eigenvalues --- 0.23948 0.24193 0.24429 0.24563 0.24972 Eigenvalues --- 0.24997 0.25176 0.25713 0.25957 0.27218 Eigenvalues --- 0.28841 0.30103 0.30545 0.31495 0.32143 Eigenvalues --- 0.33146 0.33255 0.34440 0.34788 0.34981 Eigenvalues --- 0.35068 0.35108 0.35271 0.35353 0.35402 Eigenvalues --- 0.35430 0.35520 0.35587 0.35740 0.35758 Eigenvalues --- 0.35976 0.36032 0.36636 0.40307 0.40384 Eigenvalues --- 0.41978 0.42546 0.44166 0.45822 0.46386 Eigenvalues --- 0.46694 0.47895 0.48321 0.48808 0.49619 Eigenvalues --- 0.50363 0.51127 0.51689 0.52459 0.53452 Eigenvalues --- 0.54549 0.56721 0.56849 0.58074 0.60620 Eigenvalues --- 0.64393 0.66972 1.28495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.24189725D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61196 0.38804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 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0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000012 0.000004 NO Predicted change in Energy=-1.920523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726308 5.241533 7.313104 2 9 0 -1.081839 8.017293 3.886920 3 9 0 3.941722 9.708328 4.064355 4 8 0 3.113886 5.632909 4.849565 5 1 0 3.282441 5.418424 3.910366 6 7 0 5.207398 7.486106 0.927541 7 7 0 4.350313 6.048697 2.434500 8 7 0 4.957688 7.084115 3.062192 9 7 0 2.066896 7.504826 8.473769 10 7 0 -0.539596 9.410707 15.374326 11 6 0 4.524164 6.338780 1.157595 12 6 0 5.457637 7.928321 2.149240 13 6 0 4.960717 7.154472 4.513426 14 6 0 3.562382 6.916823 5.053806 15 6 0 2.450039 8.030578 4.955242 16 6 0 1.092115 7.559659 4.616788 17 6 0 0.152628 8.435646 4.211324 18 6 0 0.395130 9.854259 4.354314 19 6 0 1.684815 10.264477 4.333402 20 6 0 2.693119 9.394722 4.472224 21 6 0 3.118996 7.538246 6.306818 22 6 0 2.337717 6.872010 7.368993 23 6 0 1.066199 5.465753 8.879149 24 6 0 1.345626 6.720366 9.345929 25 6 0 0.942366 7.281867 10.649952 26 6 0 0.409228 6.470500 11.659485 27 6 0 0.024336 7.012869 12.874918 28 6 0 0.174978 8.386314 13.099482 29 6 0 0.713134 9.206774 12.102032 30 6 0 1.092420 8.653125 10.889316 31 6 0 -0.220122 8.952825 14.357583 32 1 0 4.145151 5.699432 0.373694 33 1 0 5.983083 8.833361 2.414269 34 1 0 0.855982 6.508027 4.712407 35 1 0 -0.443487 10.491803 4.629440 36 1 0 3.764731 8.310589 6.711812 37 1 0 0.507981 4.673821 9.356482 38 1 0 0.300913 5.402532 11.506725 39 1 0 -0.386158 6.377433 13.651192 40 1 0 0.830458 10.269963 12.278156 41 1 0 1.509546 9.282299 10.112332 42 1 0 5.360215 8.120738 4.807193 43 1 0 5.603744 6.364674 4.909643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227740 0.000000 3 F 5.951024 5.303513 0.000000 4 O 2.854395 4.920983 4.232129 0.000000 5 H 3.745860 5.079528 4.342999 0.978013 0.000000 6 N 7.611275 6.970981 4.047198 4.816576 4.108286 7 N 5.598009 5.957614 4.026943 2.744845 1.927635 8 N 5.648644 6.166594 2.987141 2.949629 2.510055 9 N 2.566250 5.587158 5.273833 4.211308 5.162874 10 N 9.354123 11.584305 12.169068 11.763940 12.726691 11 C 6.849981 6.457081 4.488022 4.014696 3.157005 12 C 6.914271 6.766993 3.022266 4.248982 3.759339 13 C 4.686036 6.135915 2.786072 2.416388 2.488805 14 C 3.358897 4.913394 2.985869 1.375245 1.905524 15 C 3.723181 3.689939 2.415293 2.490116 2.933940 16 C 3.611929 2.338421 3.611402 2.802518 3.143476 17 C 4.722273 1.343193 3.999819 4.126952 4.357744 18 C 5.639478 2.402986 3.561416 5.045464 5.311335 19 C 5.840403 3.592152 2.339940 4.874433 5.120117 20 C 5.123895 4.060813 1.350450 3.804034 4.058809 21 C 2.868289 4.871592 3.227192 2.398734 3.203645 22 C 1.742239 5.012970 4.640923 2.912958 3.868787 23 C 1.714210 6.003896 7.032092 4.523108 5.440843 24 C 2.542487 6.113541 6.600201 4.952433 5.915374 25 C 3.988994 7.097665 7.632426 6.409294 7.373628 26 C 4.704900 8.064032 8.980425 7.375075 8.331330 27 C 6.080141 9.111344 10.011865 8.709529 9.670610 28 C 6.765976 9.305217 9.877732 9.180389 10.144188 29 C 6.299483 8.492636 8.676381 8.434121 9.383834 30 C 4.982977 7.359703 7.470747 7.048873 7.997826 31 C 8.196765 10.547632 11.128444 10.608480 11.571701 32 H 7.363144 6.710936 5.452854 4.593621 3.651203 33 H 7.417543 7.262767 2.766858 4.940228 4.603648 34 H 3.020778 2.591228 4.492626 2.425442 2.778166 35 H 6.282945 2.661208 4.490347 6.025961 6.335518 36 H 3.733071 5.617409 2.999005 3.325888 4.055283 37 H 2.445815 6.604729 8.071149 5.293665 6.157292 38 H 4.432169 8.173763 9.337250 7.230744 8.160541 39 H 6.776735 9.925427 11.033261 9.501224 10.452846 40 H 7.123159 8.896305 8.801245 9.049877 9.978455 41 H 4.920412 6.860851 6.532611 6.602172 7.519114 42 H 5.270170 6.508276 2.254855 3.352176 3.524762 43 H 4.698147 6.962337 3.828427 2.595860 2.698591 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618691 6.149702 0.000000 10 N 15.666577 14.235639 13.682902 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805397 15.401098 12 C 1.323149 2.200119 1.340192 7.188611 14.596820 13 C 3.609627 2.432542 1.452941 4.917445 12.381567 14 C 4.478418 2.869711 2.437497 3.778673 11.382390 15 C 4.911400 3.727336 3.281422 3.578162 10.927030 16 C 5.527341 4.202528 4.193514 3.978631 11.036915 17 C 6.102094 5.145404 5.122083 4.764376 11.226866 18 C 6.364655 5.814762 5.491831 5.028374 11.068474 19 C 5.632746 5.336994 4.737338 4.990420 11.295085 20 C 4.746493 4.253763 3.529216 4.469476 11.371302 21 C 5.770681 4.327788 3.756943 2.409088 9.955456 22 C 7.078453 5.392366 5.045569 1.301664 8.877458 23 C 9.190181 7.256634 7.183298 2.307282 7.767146 24 C 9.293487 7.566184 7.257042 1.377053 6.865389 25 C 10.618733 8.979335 8.586967 2.459685 5.389609 26 C 11.799513 10.040439 9.745689 3.737176 4.831680 27 C 13.031804 11.342224 10.983289 4.876904 3.509228 28 C 13.201961 11.689299 11.194517 5.074800 2.595171 29 C 12.166691 10.801098 10.209830 4.230082 3.509818 30 C 10.841215 9.427663 8.869383 2.846588 4.832465 31 C 14.559370 13.095142 12.565335 6.476606 1.159951 32 H 2.151121 2.100238 3.131387 8.555104 16.147426 33 H 2.151080 3.228111 2.128639 7.336147 14.520390 34 H 5.849501 4.196450 4.458595 4.075263 11.137761 35 H 7.393969 6.894887 6.575811 5.477492 10.799564 36 H 6.018210 4.873855 4.030770 2.576119 9.735329 37 H 10.051891 8.035400 8.076354 3.350222 7.729809 38 H 11.846265 9.955925 9.788943 4.091108 5.632962 39 H 13.943038 12.180165 11.882045 5.839024 3.491918 40 H 12.479741 11.274131 10.588562 4.862934 3.493084 41 H 10.062843 8.802003 8.150225 2.480915 5.648367 42 H 3.934185 3.308009 2.069213 4.966797 12.171117 43 H 4.155940 2.792358 2.085199 5.149003 12.511137 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646105 4.114577 2.695601 1.577172 0.000000 16 C 5.023496 5.028169 3.891136 2.589680 1.476575 17 C 5.729959 5.714253 4.985016 3.826620 2.448590 18 C 6.294960 5.848124 5.306482 4.375992 2.812397 19 C 5.792991 4.945945 4.520628 3.905257 2.441835 20 C 4.866033 3.897325 3.187855 2.689580 1.467407 21 C 5.470623 4.786110 2.599130 1.467241 1.586396 22 C 6.606538 6.172156 3.887696 2.619523 2.679756 23 C 8.505416 8.404799 6.089219 4.792680 4.887780 24 C 8.791901 8.376164 6.050655 4.834762 4.713229 25 C 10.189383 9.647159 7.336234 6.189878 5.938297 26 C 11.280059 10.865377 8.500002 7.333251 7.179529 27 C 12.569746 12.058150 9.710946 8.584683 8.345121 28 C 12.873091 12.166513 9.906618 8.852503 8.463516 29 C 11.938595 11.099677 8.935371 7.939747 7.448281 30 C 10.575417 9.796396 7.606685 6.570284 6.119145 31 C 14.268186 13.502969 11.268655 10.247580 9.817552 32 H 1.080240 3.137377 4.463146 4.870843 5.412783 33 H 3.151287 1.079551 2.875824 4.062028 4.425313 34 H 5.110860 5.455482 4.160088 2.758309 2.217690 35 H 7.347031 6.895368 6.352689 5.385866 3.812646 36 H 5.942566 4.881508 2.756790 2.175434 2.211868 37 H 9.280278 9.329266 7.031051 5.733537 5.866032 38 H 11.216813 10.978794 8.584247 7.387179 7.378841 39 H 13.423960 12.994233 10.615631 9.476125 9.294969 40 H 12.359795 11.379324 9.330400 8.420106 7.827066 41 H 9.896441 8.990635 6.912741 5.949647 5.389519 42 H 4.146554 2.666688 1.086079 2.177713 2.915333 43 H 3.904359 3.175872 1.092818 2.119625 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639111 3.741090 4.073774 3.658358 2.644543 22 C 3.098229 4.146137 4.664306 4.598906 3.857675 23 C 4.748983 5.607447 6.339042 6.638844 6.124104 24 C 4.809726 5.543428 5.970005 6.148269 5.720220 25 C 6.041412 6.588689 6.822883 7.024671 6.759705 26 C 7.159063 7.707317 8.050811 8.348226 8.088507 27 C 8.344810 8.780582 8.989532 9.289115 9.132409 28 C 8.572083 8.888323 8.870248 9.091274 9.043644 29 C 7.673689 7.948087 7.781228 7.900286 7.884772 30 C 6.367125 6.747302 6.680957 6.776976 6.655168 31 C 9.927032 10.166267 10.062629 10.287537 10.315161 32 H 5.548451 6.176933 6.868084 6.524735 5.706270 33 H 5.513163 6.114064 6.002601 4.919987 3.920990 34 H 1.082050 2.112228 3.396746 3.865427 3.430127 35 H 3.309941 2.181274 1.088777 2.160783 3.326650 36 H 3.477916 4.394925 4.392599 3.714912 2.709142 37 H 5.579783 6.383593 7.202178 7.607346 7.135665 38 H 7.262949 7.902192 8.425184 8.775549 8.434716 39 H 9.230569 9.676654 9.956439 10.306272 10.140978 40 H 8.130854 8.300479 7.946672 7.990562 8.072677 41 H 5.774318 6.113914 5.892694 5.864421 5.764052 42 H 4.309030 5.251017 5.278471 4.281198 2.974666 43 H 4.676382 5.872924 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475933 0.000000 26 C 6.093764 4.721080 3.028431 2.508349 1.400610 27 C 7.279621 5.973842 4.409673 3.779567 2.421903 28 C 7.451627 6.309442 5.209142 4.270241 2.794438 29 C 6.492817 5.521961 4.950441 3.765419 2.422056 30 C 5.133152 4.137125 3.768394 2.486305 1.400057 31 C 8.829810 7.727400 6.620236 5.705446 4.229658 32 H 6.295728 7.319560 9.048608 9.454134 10.879494 33 H 5.003224 6.456383 8.792679 8.603410 9.779695 34 H 2.953766 3.063572 4.300264 4.664158 5.988383 35 H 4.922233 5.323829 6.752804 6.298407 6.962100 36 H 1.085130 2.130203 4.480236 3.914007 4.953076 37 H 4.931813 3.482826 1.080097 2.211358 2.943408 38 H 6.288235 4.840326 2.737483 2.738092 2.162734 39 H 8.220305 6.865138 5.070788 4.653167 3.404470 40 H 6.953888 6.157743 5.889759 4.632817 3.404746 41 H 4.484862 3.744499 4.035260 2.679132 2.147664 42 H 2.758847 4.154231 6.486012 6.219172 7.372851 43 H 3.082750 4.119797 6.095438 6.159442 7.451231 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720411 32 H 11.913049 13.228259 13.598797 12.713540 11.341154 33 H 11.051017 12.175633 12.169951 11.034698 9.786597 34 H 6.961530 8.220286 8.621761 7.868304 6.543054 35 H 8.143680 8.961571 8.749696 7.669987 6.702671 36 H 6.254981 7.325197 7.327645 6.258584 4.970927 37 H 2.922606 4.252581 5.282380 5.303564 4.304184 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871440 3.392185 2.144501 1.083309 42 H 8.613331 9.735871 9.783623 8.717197 7.449143 43 H 8.517897 9.746567 10.031550 9.150195 7.832340 31 32 33 34 35 31 C 0.000000 32 H 15.006309 0.000000 33 H 13.458706 4.166948 0.000000 34 H 10.008220 5.504260 6.080771 0.000000 35 H 9.851655 7.882499 6.997015 4.191179 0.000000 36 H 8.645769 6.865464 4.864489 3.963290 5.177168 37 H 6.622010 9.745325 9.771020 5.005283 7.556397 38 H 4.582952 11.781794 11.257459 6.906010 8.587890 39 H 2.675669 14.045796 13.147899 9.025622 9.915812 40 H 2.676301 13.175476 11.220946 8.449460 7.757255 41 H 4.595917 10.706280 8.914833 6.105975 5.944691 42 H 11.092451 5.195673 2.573301 4.785178 6.271882 43 H 11.396469 4.810912 3.530609 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591359 2.279789 0.000000 39 H 8.313962 4.705986 2.453821 0.000000 40 H 6.590394 6.321153 4.956553 4.303159 0.000000 41 H 4.194475 4.776244 4.296245 4.955348 2.475365 42 H 2.491824 7.491425 8.824336 10.690006 8.997397 43 H 3.227440 6.971382 8.518640 10.596876 9.608878 41 42 43 41 H 0.000000 42 H 6.657430 0.000000 43 H 7.234845 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258438 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8541149546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8199675037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000003 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2526 1761. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001231 -0.000000347 -0.000000129 2 9 -0.000000118 -0.000001618 0.000000089 3 9 -0.000000969 0.000001204 -0.000000079 4 8 0.000001223 0.000000732 -0.000000055 5 1 0.000001196 0.000000824 -0.000000115 6 7 0.000000245 0.000002065 0.000000163 7 7 0.000000592 0.000001400 -0.000000172 8 7 0.000000378 0.000001866 0.000000011 9 7 0.000000071 -0.000000131 0.000000010 10 7 -0.000000986 -0.000001974 0.000000049 11 6 0.000000714 0.000001609 0.000000023 12 6 -0.000000182 0.000002100 -0.000000341 13 6 0.000000175 0.000001755 0.000000030 14 6 0.000000158 0.000000501 -0.000000068 15 6 0.000000040 0.000000287 0.000000298 16 6 -0.000000129 -0.000000435 -0.000000100 17 6 -0.000000640 -0.000001252 -0.000000089 18 6 -0.000001036 -0.000000389 0.000000138 19 6 -0.000001737 -0.000000521 0.000000147 20 6 -0.000001346 0.000000604 0.000000173 21 6 0.000000036 0.000000773 -0.000000272 22 6 0.000000432 0.000000086 0.000000049 23 6 0.000001292 -0.000000696 -0.000000133 24 6 0.000000423 -0.000000608 -0.000000001 25 6 0.000000181 -0.000000875 -0.000000045 26 6 0.000000641 -0.000001219 -0.000000131 27 6 0.000000292 -0.000001647 -0.000000031 28 6 -0.000000403 -0.000001457 -0.000000055 29 6 -0.000000810 -0.000000989 -0.000000027 30 6 -0.000000566 -0.000000869 0.000000058 31 6 -0.000000854 -0.000001630 0.000000348 32 1 0.000001056 0.000001446 -0.000000071 33 1 -0.000000675 0.000002297 0.000000102 34 1 0.000000623 -0.000000675 -0.000000090 35 1 -0.000001624 -0.000001439 0.000000262 36 1 -0.000000419 0.000000877 0.000000131 37 1 0.000001653 -0.000001032 -0.000000154 38 1 0.000001204 -0.000001251 -0.000000101 39 1 0.000000666 -0.000001767 -0.000000046 40 1 -0.000001485 -0.000001022 0.000000172 41 1 -0.000000940 -0.000000542 0.000000102 42 1 -0.000000314 0.000001921 0.000000031 43 1 0.000000711 0.000002039 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002297 RMS 0.000000892 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 0.000000088 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 30 DE= -2.50D-11 DEPred=-1.92D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00262 0.00348 0.01010 0.01070 Eigenvalues --- 0.01203 0.01449 0.01518 0.01565 0.01791 Eigenvalues --- 0.01863 0.01878 0.01935 0.02001 0.02091 Eigenvalues --- 0.02100 0.02140 0.02151 0.02157 0.02186 Eigenvalues --- 0.02189 0.02212 0.02217 0.02234 0.02343 Eigenvalues --- 0.02445 0.02459 0.02468 0.02540 0.02622 Eigenvalues --- 0.02832 0.03270 0.04241 0.04908 0.05094 Eigenvalues --- 0.05344 0.05778 0.06233 0.06581 0.06713 Eigenvalues --- 0.07773 0.08205 0.09191 0.09998 0.12103 Eigenvalues --- 0.12986 0.15370 0.15851 0.15946 0.15962 Eigenvalues --- 0.15996 0.16002 0.16006 0.16039 0.16130 Eigenvalues --- 0.16552 0.17604 0.18135 0.20190 0.20895 Eigenvalues --- 0.21977 0.22158 0.22814 0.22968 0.23814 Eigenvalues --- 0.23943 0.24135 0.24381 0.24548 0.24970 Eigenvalues --- 0.24998 0.25199 0.25721 0.25961 0.27281 Eigenvalues --- 0.28873 0.30088 0.30478 0.31468 0.32196 Eigenvalues --- 0.33079 0.33357 0.34461 0.34748 0.34987 Eigenvalues --- 0.35054 0.35109 0.35271 0.35365 0.35407 Eigenvalues --- 0.35433 0.35521 0.35601 0.35746 0.35768 Eigenvalues --- 0.35980 0.36039 0.36886 0.40079 0.40430 Eigenvalues --- 0.41959 0.42551 0.43944 0.45828 0.46425 Eigenvalues --- 0.46704 0.47883 0.48358 0.48733 0.49701 Eigenvalues --- 0.50306 0.51209 0.51742 0.52474 0.53438 Eigenvalues --- 0.54662 0.56759 0.56794 0.58069 0.60505 Eigenvalues --- 0.64389 0.66686 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.18273558D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16410 0.83590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 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0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.388481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726262 5.241555 7.313085 2 9 0 -1.081851 8.017246 3.886888 3 9 0 3.941685 9.708337 4.064328 4 8 0 3.113900 5.632912 4.849573 5 1 0 3.282467 5.418422 3.910377 6 7 0 5.207427 7.486102 0.927553 7 7 0 4.350352 6.048693 2.434517 8 7 0 4.957703 7.084127 3.062206 9 7 0 2.066888 7.504832 8.473768 10 7 0 -0.539531 9.410694 15.374357 11 6 0 4.524211 6.338767 1.157612 12 6 0 5.457647 7.928333 2.149251 13 6 0 4.960716 7.154497 4.513439 14 6 0 3.562378 6.916835 5.053807 15 6 0 2.450023 8.030572 4.955223 16 6 0 1.092106 7.559636 4.616759 17 6 0 0.152610 8.435613 4.211298 18 6 0 0.395093 9.854229 4.354296 19 6 0 1.684773 10.264460 4.333386 20 6 0 2.693089 9.394719 4.472204 21 6 0 3.118973 7.538261 6.306811 22 6 0 2.337696 6.872022 7.368986 23 6 0 1.066159 5.465772 8.879133 24 6 0 1.345609 6.720375 9.345924 25 6 0 0.942364 7.281871 10.649954 26 6 0 0.409176 6.470512 11.659466 27 6 0 0.024300 7.012877 12.874907 28 6 0 0.175011 8.386310 13.099499 29 6 0 0.713216 9.206762 12.102070 30 6 0 1.092485 8.653117 10.889346 31 6 0 -0.220072 8.952816 14.357608 32 1 0 4.145216 5.699405 0.373713 33 1 0 5.983075 8.833385 2.414277 34 1 0 0.855988 6.508000 4.712370 35 1 0 -0.443531 10.491762 4.629428 36 1 0 3.764693 8.310615 6.711805 37 1 0 0.507933 4.673843 9.356461 38 1 0 0.300806 5.402552 11.506684 39 1 0 -0.386235 6.377446 13.651163 40 1 0 0.830594 10.269941 12.278216 41 1 0 1.509649 9.282286 10.112379 42 1 0 5.360197 8.120772 4.807200 43 1 0 5.603750 6.364713 4.909670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227695 0.000000 3 F 5.951022 5.303508 0.000000 4 O 2.854399 4.920990 4.232130 0.000000 5 H 3.745861 5.079539 4.342999 0.978013 0.000000 6 N 7.611275 6.970997 4.047194 4.816576 4.108286 7 N 5.598013 5.957635 4.026945 2.744846 1.927637 8 N 5.648650 6.166606 2.987142 2.949629 2.510056 9 N 2.566249 5.587182 5.273847 4.211307 5.162875 10 N 9.354125 11.584376 12.169086 11.763940 12.726694 11 C 6.849981 6.457103 4.488021 4.014696 3.157005 12 C 6.914274 6.767002 3.022262 4.248981 3.759339 13 C 4.686049 6.135921 2.786076 2.416388 2.488807 14 C 3.358902 4.913398 2.985871 1.375246 1.905525 15 C 3.723165 3.689940 2.415294 2.490114 2.933938 16 C 3.611900 2.338421 3.611398 2.802519 3.143478 17 C 4.722232 1.343193 3.999815 4.126957 4.357752 18 C 5.639433 2.402986 3.561416 5.045466 5.311344 19 C 5.840368 3.592150 2.339940 4.874432 5.120122 20 C 5.123878 4.060812 1.350450 3.804034 4.058812 21 C 2.868290 4.871589 3.227200 2.398733 3.203645 22 C 1.742239 5.012968 4.640930 2.912958 3.868788 23 C 1.714210 6.003873 7.032095 4.523111 5.440845 24 C 2.542487 6.113552 6.600211 4.952434 5.915376 25 C 3.988995 7.097696 7.632440 6.409294 7.373630 26 C 4.704900 8.064027 8.980438 7.375076 8.331331 27 C 6.080141 9.111356 10.011879 8.709530 9.670611 28 C 6.765977 9.305274 9.877748 9.180389 10.144190 29 C 6.299484 8.492729 8.676399 8.434121 9.383837 30 C 4.982978 7.359789 7.470764 7.048873 7.997830 31 C 8.196766 10.547698 11.128461 10.608480 11.571704 32 H 7.363141 6.710963 5.452853 4.593621 3.651203 33 H 7.417548 7.262771 2.766854 4.940228 4.603648 34 H 3.020758 2.591229 4.492621 2.425443 2.778160 35 H 6.282889 2.661211 4.490347 6.025960 6.335525 36 H 3.733077 5.617404 2.999015 3.325888 4.055283 37 H 2.445815 6.604695 8.071150 5.293668 6.157294 38 H 4.432168 8.173718 9.337261 7.230746 8.160541 39 H 6.776734 9.925417 11.033274 9.501224 10.452847 40 H 7.123160 8.896430 8.801264 9.049876 9.978459 41 H 4.920414 6.860972 6.532629 6.602172 7.519119 42 H 5.270183 6.508278 2.254860 3.352177 3.524763 43 H 4.698170 6.962343 3.828431 2.595861 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618693 6.149700 0.000000 10 N 15.666580 14.235641 13.682893 7.618652 0.000000 11 C 1.355023 1.320930 2.090683 7.805401 15.401106 12 C 1.323149 2.200119 1.340192 7.188610 14.596814 13 C 3.609627 2.432542 1.452941 4.917436 12.381546 14 C 4.478417 2.869713 2.437497 3.778672 11.382388 15 C 4.911399 3.727339 3.281422 3.578177 10.927055 16 C 5.527342 4.202535 4.193517 3.978658 11.036964 17 C 6.102109 5.145424 5.122095 4.764395 11.226920 18 C 6.364679 5.814786 5.491846 5.028381 11.068514 19 C 5.632767 5.337013 4.737351 4.990423 11.295109 20 C 4.746500 4.253773 3.529222 4.469486 11.371325 21 C 5.770683 4.327790 3.756944 2.409087 9.955453 22 C 7.078453 5.392369 5.045570 1.301664 8.877458 23 C 9.190182 7.256638 7.183302 2.307281 7.767148 24 C 9.293489 7.566187 7.257042 1.377052 6.865390 25 C 10.618735 8.979338 8.586965 2.459685 5.389609 26 C 11.799516 10.040443 9.745692 3.737178 4.831680 27 C 13.031807 11.342227 10.983289 4.876906 3.509229 28 C 13.201964 11.689301 11.194511 5.074800 2.595171 29 C 12.166693 10.801099 10.209819 4.230079 3.509819 30 C 10.841217 9.427664 8.869372 2.846583 4.832466 31 C 14.559373 13.095144 12.565327 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147441 33 H 2.151080 3.228111 2.128639 7.336144 14.520377 34 H 5.849491 4.196446 4.458591 4.075300 11.137821 35 H 7.393997 6.894912 6.575827 5.477491 10.799603 36 H 6.018212 4.873857 4.030772 2.576109 9.735313 37 H 10.051892 8.035403 8.076359 3.350222 7.729813 38 H 11.846270 9.955930 9.788952 4.091113 5.632962 39 H 13.943042 12.180168 11.882049 5.839027 3.491918 40 H 12.479742 11.274132 10.588545 4.862929 3.493085 41 H 10.062845 8.802004 8.150209 2.480907 5.648367 42 H 3.934184 3.308009 2.069213 4.966788 12.171093 43 H 4.155941 2.792357 2.085199 5.148986 12.511098 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612702 1.517837 0.000000 15 C 4.646107 4.114575 2.695600 1.577169 0.000000 16 C 5.023501 5.028168 3.891137 2.589681 1.476576 17 C 5.729979 5.714262 4.985021 3.826621 2.448590 18 C 6.294988 5.848140 5.306485 4.375991 2.812397 19 C 5.793015 4.945959 4.520629 3.905253 2.441833 20 C 4.866043 3.897330 3.187856 2.689579 1.467407 21 C 5.470625 4.786111 2.599130 1.467242 1.586397 22 C 6.606540 6.172157 3.887695 2.619525 2.679759 23 C 8.505418 8.404801 6.089224 4.792683 4.887775 24 C 8.791905 8.376164 6.050651 4.834763 4.713237 25 C 10.189388 9.647157 7.336224 6.189878 5.938312 26 C 11.280063 10.865380 8.500003 7.333255 7.179535 27 C 12.569750 12.058151 9.710942 8.584686 8.345132 28 C 12.873098 12.166508 9.906602 8.852501 8.463537 29 C 11.938603 11.099667 8.935344 7.939742 7.448312 30 C 10.575425 9.796388 7.606659 6.570279 6.119174 31 C 14.268194 13.502963 11.268636 10.247578 9.817575 32 H 1.080240 3.137377 4.463145 4.870844 5.412786 33 H 3.151286 1.079551 2.875824 4.062026 4.425310 34 H 5.110852 5.455474 4.160087 2.758310 2.217691 35 H 7.347063 6.895385 6.352690 5.385862 3.812644 36 H 5.942568 4.881509 2.756790 2.175434 2.211869 37 H 9.280280 9.329268 7.031058 5.733540 5.866024 38 H 11.216815 10.978803 8.584261 7.387187 7.378839 39 H 13.423964 12.994236 10.615634 9.476129 9.294975 40 H 12.359805 11.379309 9.330362 8.420098 7.827104 41 H 9.896451 8.990621 6.912703 5.949639 5.389559 42 H 4.146554 2.666688 1.086080 2.177712 2.915332 43 H 3.904359 3.175873 1.092818 2.119626 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741086 4.073763 3.658346 2.644541 22 C 3.098234 4.146132 4.664292 4.598892 3.857674 23 C 4.748975 5.607425 6.339009 6.638818 6.124095 24 C 4.809742 5.543435 5.969998 6.148261 5.720224 25 C 6.041441 6.588711 6.822891 7.024673 6.759715 26 C 7.159071 7.707312 8.050792 8.348212 8.088509 27 C 8.344828 8.780589 8.989526 9.289109 9.132415 28 C 8.572125 8.888366 8.870276 9.091291 9.043662 29 C 7.673751 7.948159 7.781287 7.900323 7.884800 30 C 6.367185 6.747369 6.681011 6.777008 6.655194 31 C 9.927078 10.166316 10.062665 10.287559 10.315182 32 H 5.548458 6.176958 6.868117 6.524763 5.706282 33 H 5.513161 6.114069 6.002611 4.919996 3.920991 34 H 1.082050 2.112228 3.396747 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477917 4.394919 4.392585 3.714897 2.709138 37 H 5.579770 6.383562 7.202138 7.607315 7.135652 38 H 7.262935 7.902156 8.425139 8.775518 8.434709 39 H 9.230575 9.676645 9.956417 10.306257 10.140979 40 H 8.130932 8.300577 7.946759 7.990618 8.072714 41 H 5.774400 6.114014 5.892781 5.864477 5.764090 42 H 4.309030 5.251018 5.278470 4.281196 2.974664 43 H 4.676384 5.872928 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612473 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093767 4.721083 3.028429 2.508349 1.400610 27 C 7.279623 5.973843 4.409672 3.779568 2.421903 28 C 7.451624 6.309442 5.209144 4.270241 2.794439 29 C 6.492810 5.521959 4.950444 3.765419 2.422056 30 C 5.133145 4.137123 3.768397 2.486305 1.400057 31 C 8.829808 7.727400 6.620238 5.705446 4.229659 32 H 6.295731 7.319563 9.048610 9.454140 10.879503 33 H 5.003224 6.456382 8.792681 8.603408 9.779690 34 H 2.953774 3.063589 4.300270 4.664188 5.988425 35 H 4.922217 5.323807 6.752757 6.298390 6.962100 36 H 1.085130 2.130201 4.480237 3.914002 4.953067 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288242 4.840331 2.737478 2.738093 2.162735 39 H 8.220309 6.865141 5.070786 4.653167 3.404470 40 H 6.953879 6.157739 5.889762 4.632817 3.404746 41 H 4.484851 3.744494 4.035264 2.679132 2.147664 42 H 2.758847 4.154231 6.486018 6.219167 7.372840 43 H 3.082748 4.119795 6.095446 6.159433 7.451212 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228265 13.598810 12.713558 11.341170 33 H 11.051020 12.175632 12.169941 11.034680 9.786581 34 H 6.961551 8.220316 8.621815 7.868377 6.543125 35 H 8.143648 8.961553 8.749722 7.670051 6.702726 36 H 6.254984 7.325195 7.327631 6.258558 4.970901 37 H 2.922602 4.252580 5.282384 5.303571 4.304191 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613334 9.735867 9.783603 8.717163 7.449111 43 H 8.517895 9.746557 10.031518 9.150146 7.832294 31 32 33 34 35 31 C 0.000000 32 H 15.006323 0.000000 33 H 13.458694 4.166948 0.000000 34 H 10.008278 5.504253 6.080762 0.000000 35 H 9.851689 7.882538 6.997026 4.191180 0.000000 36 H 8.645754 6.865467 4.864489 3.963298 5.177147 37 H 6.622014 9.745326 9.771023 5.005282 7.556342 38 H 4.582952 11.781793 11.257471 6.906007 8.587825 39 H 2.675669 14.045799 13.147903 9.025640 9.915775 40 H 2.676301 13.175497 11.220920 8.449548 7.757355 41 H 4.595917 10.706300 8.914809 6.106065 5.944788 42 H 11.092429 5.195672 2.573301 4.785178 6.271878 43 H 11.396434 4.810911 3.530611 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552189 0.000000 38 H 6.591373 2.279776 0.000000 39 H 8.313966 4.705982 2.453820 0.000000 40 H 6.590359 6.321161 4.956553 4.303159 0.000000 41 H 4.194433 4.776253 4.296245 4.955348 2.475365 42 H 2.491825 7.491432 8.824355 10.690011 8.997350 43 H 3.227438 6.971395 8.518660 10.596876 9.608813 41 42 43 41 H 0.000000 42 H 6.657383 0.000000 43 H 7.234782 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258427 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8535294881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8193820540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000004 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1046 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2056 1753. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001175 -0.000000393 -0.000000169 2 9 -0.000000081 -0.000001617 0.000000066 3 9 -0.000001150 0.000001259 0.000000097 4 8 0.000001350 0.000000794 -0.000000198 5 1 0.000001214 0.000000846 0.000000006 6 7 0.000000188 0.000002138 0.000000049 7 7 0.000000889 0.000001489 -0.000000209 8 7 0.000000275 0.000001807 0.000000066 9 7 0.000000028 -0.000000129 -0.000000086 10 7 -0.000001017 -0.000001912 0.000000122 11 6 0.000000588 0.000001480 0.000000077 12 6 -0.000000233 0.000002062 -0.000000207 13 6 0.000000356 0.000001858 -0.000000119 14 6 -0.000000119 -0.000000158 0.000000013 15 6 0.000000042 0.000000916 0.000000242 16 6 -0.000000071 -0.000000390 0.000000006 17 6 -0.000000682 -0.000001339 -0.000000053 18 6 -0.000001138 -0.000000673 0.000000143 19 6 -0.000001407 -0.000000190 0.000000006 20 6 -0.000001363 0.000000282 0.000000142 21 6 0.000000243 0.000000815 -0.000000339 22 6 0.000000360 0.000000063 0.000000149 23 6 0.000001483 -0.000000735 -0.000000142 24 6 0.000000301 -0.000000563 -0.000000026 25 6 0.000000219 -0.000000829 -0.000000044 26 6 0.000000607 -0.000001207 -0.000000164 27 6 0.000000332 -0.000001504 0.000000088 28 6 -0.000000425 -0.000001481 -0.000000031 29 6 -0.000000901 -0.000001003 0.000000040 30 6 -0.000000513 -0.000000920 0.000000089 31 6 -0.000000791 -0.000001766 0.000000162 32 1 0.000001036 0.000001444 -0.000000104 33 1 -0.000000709 0.000002356 0.000000128 34 1 0.000000597 -0.000000624 -0.000000056 35 1 -0.000001679 -0.000001371 0.000000166 36 1 -0.000000463 0.000000876 0.000000169 37 1 0.000001681 -0.000001034 -0.000000154 38 1 0.000001234 -0.000001254 -0.000000078 39 1 0.000000704 -0.000001760 -0.000000055 40 1 -0.000001526 -0.000001044 0.000000152 41 1 -0.000000989 -0.000000538 0.000000074 42 1 -0.000000345 0.000001906 0.000000051 43 1 0.000000698 0.000002042 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 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 0.000000285 RMS 0.000000070 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 DE= -3.05D-11 DEPred=-2.39D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00250 0.00298 0.01014 0.01076 Eigenvalues --- 0.01227 0.01444 0.01511 0.01568 0.01791 Eigenvalues --- 0.01859 0.01878 0.01923 0.02005 0.02090 Eigenvalues --- 0.02099 0.02147 0.02153 0.02158 0.02186 Eigenvalues --- 0.02189 0.02212 0.02217 0.02233 0.02359 Eigenvalues --- 0.02423 0.02454 0.02471 0.02541 0.02619 Eigenvalues --- 0.02838 0.03273 0.04209 0.04964 0.05126 Eigenvalues --- 0.05337 0.05792 0.06256 0.06582 0.06790 Eigenvalues --- 0.07841 0.08158 0.09195 0.10199 0.12206 Eigenvalues --- 0.12867 0.15316 0.15847 0.15944 0.15963 Eigenvalues --- 0.15996 0.16002 0.16004 0.16020 0.16124 Eigenvalues --- 0.16608 0.17638 0.18110 0.20413 0.20925 Eigenvalues --- 0.21977 0.22245 0.22778 0.22954 0.23824 Eigenvalues --- 0.23921 0.24240 0.24383 0.24532 0.24965 Eigenvalues --- 0.24999 0.25221 0.25642 0.25967 0.27117 Eigenvalues --- 0.28987 0.30046 0.30416 0.31540 0.32198 Eigenvalues --- 0.33087 0.33360 0.34435 0.34750 0.34987 Eigenvalues --- 0.35055 0.35116 0.35272 0.35366 0.35407 Eigenvalues --- 0.35432 0.35529 0.35596 0.35726 0.35749 Eigenvalues --- 0.35978 0.36048 0.36724 0.40189 0.40708 Eigenvalues --- 0.41968 0.42550 0.43666 0.45831 0.46344 Eigenvalues --- 0.46688 0.47891 0.48448 0.48659 0.49578 Eigenvalues --- 0.50253 0.51182 0.51829 0.52462 0.53481 Eigenvalues --- 0.54575 0.56669 0.56870 0.58075 0.60477 Eigenvalues --- 0.64398 0.66440 1.28469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.09118323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80367 0.19633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.891676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726278 5.241549 7.313092 2 9 0 -1.081850 8.017259 3.886889 3 9 0 3.941693 9.708334 4.064329 4 8 0 3.113893 5.632913 4.849572 5 1 0 3.282453 5.418426 3.910374 6 7 0 5.207433 7.486098 0.927552 7 7 0 4.350332 6.048700 2.434512 8 7 0 4.957698 7.084124 3.062204 9 7 0 2.066885 7.504834 8.473767 10 7 0 -0.539545 9.410694 15.374353 11 6 0 4.524199 6.338773 1.157608 12 6 0 5.457657 7.928323 2.149251 13 6 0 4.960713 7.154491 4.513437 14 6 0 3.562375 6.916833 5.053807 15 6 0 2.450024 8.030576 4.955227 16 6 0 1.092106 7.559644 4.616765 17 6 0 0.152612 8.435623 4.211299 18 6 0 0.395101 9.854239 4.354291 19 6 0 1.684782 10.264465 4.333381 20 6 0 2.693095 9.394721 4.472205 21 6 0 3.118975 7.538260 6.306812 22 6 0 2.337697 6.872021 7.368987 23 6 0 1.066175 5.465765 8.879140 24 6 0 1.345612 6.720373 9.345926 25 6 0 0.942364 7.281870 10.649954 26 6 0 0.409192 6.470508 11.659473 27 6 0 0.024313 7.012873 12.874913 28 6 0 0.175004 8.386309 13.099497 29 6 0 0.713192 9.206764 12.102062 30 6 0 1.092465 8.653119 10.889339 31 6 0 -0.220082 8.952816 14.357605 32 1 0 4.145195 5.699417 0.373707 33 1 0 5.983100 8.833366 2.414279 34 1 0 0.855982 6.508010 4.712381 35 1 0 -0.443521 10.491775 4.629420 36 1 0 3.764699 8.310611 6.711807 37 1 0 0.507957 4.673833 9.356472 38 1 0 0.300838 5.402546 11.506697 39 1 0 -0.386208 6.377439 13.651174 40 1 0 0.830554 10.269947 12.278202 41 1 0 1.509617 9.282290 10.112367 42 1 0 5.360199 8.120764 4.807200 43 1 0 5.603744 6.364703 4.909666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227716 0.000000 3 F 5.951024 5.303509 0.000000 4 O 2.854396 4.920988 4.232129 0.000000 5 H 3.745859 5.079530 4.342996 0.978013 0.000000 6 N 7.611279 6.971003 4.047197 4.816580 4.108289 7 N 5.598008 5.957619 4.026935 2.744845 1.927636 8 N 5.648647 6.166603 2.987139 2.949630 2.510057 9 N 2.566249 5.587178 5.273847 4.211307 5.162873 10 N 9.354125 11.584368 12.169089 11.763939 12.726692 11 C 6.849982 6.457095 4.488015 4.014698 3.157007 12 C 6.914275 6.767012 3.022269 4.248985 3.759342 13 C 4.686042 6.135918 2.786075 2.416388 2.488807 14 C 3.358899 4.913396 2.985870 1.375246 1.905524 15 C 3.723172 3.689940 2.415294 2.490115 2.933937 16 C 3.611913 2.338421 3.611399 2.802519 3.143474 17 C 4.722251 1.343193 3.999816 4.126955 4.357745 18 C 5.639454 2.402986 3.561416 5.045466 5.311337 19 C 5.840384 3.592150 2.339940 4.874432 5.120116 20 C 5.123886 4.060813 1.350450 3.804034 4.058808 21 C 2.868290 4.871590 3.227199 2.398734 3.203645 22 C 1.742239 5.012971 4.640930 2.912958 3.868786 23 C 1.714210 6.003891 7.032098 4.523108 5.440843 24 C 2.542487 6.113556 6.600213 4.952433 5.915374 25 C 3.988995 7.097696 7.632442 6.409293 7.373628 26 C 4.704900 8.064038 8.980439 7.375075 8.331329 27 C 6.080141 9.111364 10.011881 8.709529 9.670609 28 C 6.765977 9.305269 9.877751 9.180389 10.144188 29 C 6.299484 8.492712 8.676401 8.434121 9.383835 30 C 4.982978 7.359774 7.470766 7.048873 7.997827 31 C 8.196766 10.547692 11.128464 10.608480 11.571702 32 H 7.363143 6.710949 5.452845 4.593623 3.651204 33 H 7.417550 7.262790 2.766871 4.940232 4.603651 34 H 3.020767 2.591228 4.492623 2.425443 2.778159 35 H 6.282913 2.661211 4.490347 6.025961 6.335518 36 H 3.733074 5.617406 2.999016 3.325888 4.055283 37 H 2.445815 6.604720 8.071153 5.293665 6.157291 38 H 4.432168 8.173740 9.337263 7.230744 8.160539 39 H 6.776734 9.925432 11.033276 9.501223 10.452845 40 H 7.123161 8.896405 8.801267 9.049877 9.978457 41 H 4.920414 6.860946 6.532631 6.602172 7.519116 42 H 5.270176 6.508277 2.254860 3.352177 3.524763 43 H 4.698157 6.962340 3.828430 2.595860 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173662 6.618690 6.149700 0.000000 10 N 15.666585 14.235638 13.682896 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401106 12 C 1.323149 2.200119 1.340192 7.188615 14.596821 13 C 3.609626 2.432543 1.452941 4.917438 12.381550 14 C 4.478421 2.869710 2.437497 3.778672 11.382389 15 C 4.911408 3.727332 3.281423 3.578173 10.927051 16 C 5.527352 4.202525 4.193517 3.978651 11.036955 17 C 6.102115 5.145408 5.122091 4.764393 11.226915 18 C 6.364682 5.814768 5.491841 5.028384 11.068517 19 C 5.632767 5.336996 4.737345 4.990427 11.295116 20 C 4.746504 4.253760 3.529220 4.469487 11.371326 21 C 5.770686 4.327787 3.756944 2.409088 9.955454 22 C 7.078457 5.392365 5.045570 1.301664 8.877458 23 C 9.190186 7.256634 7.183299 2.307281 7.767148 24 C 9.293493 7.566183 7.257041 1.377053 6.865390 25 C 10.618740 8.979334 8.586965 2.459685 5.389610 26 C 11.799520 10.040439 9.745690 3.737178 4.831680 27 C 13.031811 11.342223 10.983288 4.876906 3.509229 28 C 13.201969 11.689298 11.194513 5.074800 2.595171 29 C 12.166699 10.801096 10.209822 4.230080 3.509819 30 C 10.841222 9.427661 8.869376 2.846584 4.832466 31 C 14.559378 13.095141 12.565329 6.476605 1.159951 32 H 2.151121 2.100238 3.131387 8.555108 16.147438 33 H 2.151080 3.228111 2.128639 7.336152 14.520390 34 H 5.849505 4.196443 4.458594 4.075287 11.137806 35 H 7.393998 6.894894 6.575821 5.477496 10.799609 36 H 6.018214 4.873854 4.030771 2.576112 9.735318 37 H 10.051895 8.035399 8.076355 3.350222 7.729813 38 H 11.846272 9.955925 9.788948 4.091112 5.632962 39 H 13.943045 12.180164 11.882047 5.839026 3.491918 40 H 12.479749 11.274129 10.588551 4.862930 3.493085 41 H 10.062851 8.802001 8.150215 2.480909 5.648367 42 H 3.934184 3.308009 2.069213 4.966790 12.171098 43 H 4.155937 2.792362 2.085199 5.148990 12.511105 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612707 1.517837 0.000000 15 C 4.646107 4.114586 2.695600 1.577170 0.000000 16 C 5.023501 5.028180 3.891137 2.589680 1.476576 17 C 5.729972 5.714271 4.985019 3.826621 2.448590 18 C 6.294977 5.848147 5.306484 4.375991 2.812397 19 C 5.793002 4.945965 4.520628 3.905254 2.441833 20 C 4.866037 3.897338 3.187855 2.689579 1.467407 21 C 5.470624 4.786116 2.599129 1.467242 1.586396 22 C 6.606540 6.172161 3.887694 2.619524 2.679758 23 C 8.505418 8.404803 6.089219 4.792681 4.887779 24 C 8.791905 8.376168 6.050650 4.834762 4.713236 25 C 10.189387 9.647162 7.336225 6.189877 5.938309 26 C 11.280062 10.865383 8.500000 7.333253 7.179535 27 C 12.569750 12.058155 9.710941 8.584684 8.345131 28 C 12.873097 12.166514 9.906605 8.852502 8.463533 29 C 11.938602 11.099676 8.935350 7.939744 7.448305 30 C 10.575424 9.796396 7.606665 6.570280 6.119168 31 C 14.268193 13.502971 11.268640 10.247579 9.817571 32 H 1.080240 3.137377 4.463146 4.870843 5.412784 33 H 3.151287 1.079552 2.875823 4.062032 4.425326 34 H 5.110858 5.455487 4.160088 2.758310 2.217691 35 H 7.347050 6.895392 6.352690 5.385863 3.812644 36 H 5.942568 4.881513 2.756790 2.175434 2.211868 37 H 9.280280 9.329270 7.031052 5.733538 5.866030 38 H 11.216815 10.978804 8.584255 7.387184 7.378841 39 H 13.423964 12.994239 10.615631 9.476127 9.294976 40 H 12.359804 11.379320 9.330372 8.420101 7.827095 41 H 9.896449 8.990632 6.912714 5.949642 5.389549 42 H 4.146554 2.666688 1.086080 2.177713 2.915332 43 H 3.904360 3.175868 1.092818 2.119625 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639112 3.741088 4.073767 3.658351 2.644542 22 C 3.098233 4.146136 4.664300 4.598900 3.857677 23 C 4.748983 5.607441 6.339030 6.638835 6.124103 24 C 4.809741 5.543440 5.970009 6.148271 5.720228 25 C 6.041436 6.588713 6.822899 7.024682 6.759718 26 C 7.159073 7.707322 8.050808 8.348226 8.088514 27 C 8.344827 8.780597 8.989540 9.289122 9.132420 28 C 8.572117 8.888363 8.870281 9.091298 9.043664 29 C 7.673738 7.948148 7.781282 7.900325 7.884800 30 C 6.367171 6.747359 6.681007 6.777010 6.655194 31 C 9.927070 10.166313 10.062669 10.287566 10.315184 32 H 5.548454 6.176945 6.868100 6.524746 5.706272 33 H 5.513178 6.114087 6.002629 4.920013 3.921009 34 H 1.082050 2.112228 3.396747 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477917 4.394922 4.392591 3.714904 2.709142 37 H 5.579781 6.383584 7.202163 7.607334 7.135662 38 H 7.262942 7.902174 8.425162 8.775536 8.434716 39 H 9.230578 9.676657 9.956436 10.306272 10.140985 40 H 8.130914 8.300558 7.946747 7.990614 8.072711 41 H 5.774380 6.113993 5.892767 5.864472 5.764086 42 H 4.309030 5.251018 5.278471 4.281197 2.974665 43 H 4.676383 5.872927 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539556 1.475933 0.000000 26 C 6.093767 4.721082 3.028429 2.508349 1.400610 27 C 7.279622 5.973843 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209144 4.270242 2.794439 29 C 6.492812 5.521960 4.950444 3.765419 2.422056 30 C 5.133148 4.137124 3.768397 2.486305 1.400057 31 C 8.829809 7.727401 6.620238 5.705447 4.229659 32 H 6.295729 7.319562 9.048610 9.454138 10.879501 33 H 5.003232 6.456389 8.792685 8.603415 9.779699 34 H 2.953771 3.063583 4.300272 4.664180 5.988414 35 H 4.922222 5.323817 6.752783 6.298405 6.962112 36 H 1.085130 2.130202 4.480236 3.914003 4.953069 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288240 4.840330 2.737479 2.738093 2.162735 39 H 8.220308 6.865140 5.070787 4.653167 3.404470 40 H 6.953882 6.157740 5.889762 4.632817 3.404746 41 H 4.484854 3.744495 4.035264 2.679132 2.147664 42 H 2.758846 4.154230 6.486012 6.219167 7.372841 43 H 3.082748 4.119793 6.095437 6.159432 7.451213 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913052 13.228264 13.598807 12.713553 11.341165 33 H 11.051025 12.175639 12.169952 11.034695 9.786595 34 H 6.961546 8.220309 8.621801 7.868358 6.543106 35 H 8.143670 8.961573 8.749730 7.670047 6.702723 36 H 6.254983 7.325195 7.327635 6.258565 4.970908 37 H 2.922603 4.252580 5.282383 5.303569 4.304190 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613330 9.735866 9.783606 8.717171 7.449119 43 H 8.517891 9.746555 10.031523 9.150157 7.832304 31 32 33 34 35 31 C 0.000000 32 H 15.006320 0.000000 33 H 13.458706 4.166948 0.000000 34 H 10.008263 5.504256 6.080780 0.000000 35 H 9.851696 7.882519 6.997044 4.191179 0.000000 36 H 8.645758 6.865465 4.864496 3.963295 5.177155 37 H 6.622013 9.745327 9.771026 5.005288 7.556374 38 H 4.582952 11.781794 11.257472 6.906009 8.587856 39 H 2.675669 14.045799 13.147907 9.025636 9.915801 40 H 2.676301 13.175491 11.220939 8.449524 7.757341 41 H 4.595918 10.706295 8.914827 6.106039 5.944772 42 H 11.092433 5.195672 2.573301 4.785178 6.271879 43 H 11.396440 4.810914 3.530603 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591369 2.279778 0.000000 39 H 8.313965 4.705983 2.453820 0.000000 40 H 6.590369 6.321160 4.956552 4.303159 0.000000 41 H 4.194445 4.776251 4.296245 4.955348 2.475365 42 H 2.491824 7.491426 8.824347 10.690007 8.997363 43 H 3.227438 6.971383 8.518649 10.596871 9.608829 41 42 43 41 H 0.000000 42 H 6.657396 0.000000 43 H 7.234798 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258427 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8532611906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8191137642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000000 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3452 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3201 1151. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001180 -0.000000297 -0.000000130 2 9 -0.000000229 -0.000001666 0.000000026 3 9 -0.000001029 0.000001226 0.000000077 4 8 0.000001195 0.000000876 -0.000000142 5 1 0.000001230 0.000000738 -0.000000097 6 7 0.000000083 0.000002205 -0.000000126 7 7 0.000001138 0.000001340 -0.000000087 8 7 0.000000248 0.000001836 -0.000000021 9 7 0.000000156 -0.000000130 -0.000000026 10 7 -0.000001030 -0.000001881 0.000000228 11 6 0.000000591 0.000001594 0.000000098 12 6 -0.000000313 0.000002020 -0.000000074 13 6 0.000000232 0.000001788 -0.000000063 14 6 0.000000158 0.000000371 0.000000020 15 6 -0.000000091 0.000000430 0.000000052 16 6 0.000000006 -0.000000424 0.000000035 17 6 -0.000000493 -0.000001103 0.000000029 18 6 -0.000001307 -0.000000743 0.000000112 19 6 -0.000001594 -0.000000068 0.000000125 20 6 -0.000001193 0.000000171 0.000000194 21 6 0.000000062 0.000000719 -0.000000227 22 6 0.000000475 0.000000088 0.000000065 23 6 0.000001225 -0.000000755 -0.000000205 24 6 0.000000483 -0.000000606 0.000000019 25 6 0.000000182 -0.000000863 -0.000000039 26 6 0.000000581 -0.000001269 -0.000000050 27 6 0.000000265 -0.000001337 0.000000055 28 6 -0.000000458 -0.000001364 0.000000136 29 6 -0.000000891 -0.000001122 0.000000263 30 6 -0.000000555 -0.000000790 0.000000100 31 6 -0.000000656 -0.000001938 -0.000000312 32 1 0.000001097 0.000001441 -0.000000088 33 1 -0.000000763 0.000002387 0.000000090 34 1 0.000000628 -0.000000609 -0.000000071 35 1 -0.000001607 -0.000001405 0.000000165 36 1 -0.000000437 0.000000864 0.000000102 37 1 0.000001605 -0.000001036 -0.000000169 38 1 0.000001152 -0.000001259 -0.000000128 39 1 0.000000647 -0.000001766 -0.000000126 40 1 -0.000001428 -0.000001078 0.000000141 41 1 -0.000000894 -0.000000535 0.000000094 42 1 -0.000000344 0.000001891 0.000000021 43 1 0.000000695 0.000002059 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000129 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 DE= 2.05D-11 DEPred=-6.89D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00177 0.00358 0.01006 0.01082 Eigenvalues --- 0.01218 0.01468 0.01479 0.01576 0.01792 Eigenvalues --- 0.01860 0.01879 0.01926 0.02010 0.02093 Eigenvalues --- 0.02099 0.02150 0.02156 0.02168 0.02186 Eigenvalues --- 0.02194 0.02212 0.02219 0.02248 0.02356 Eigenvalues --- 0.02432 0.02457 0.02473 0.02534 0.02628 Eigenvalues --- 0.02791 0.03283 0.04841 0.05066 0.05251 Eigenvalues --- 0.05475 0.05860 0.06374 0.06611 0.06844 Eigenvalues --- 0.07862 0.08252 0.09272 0.10135 0.12222 Eigenvalues --- 0.12935 0.15492 0.15852 0.15961 0.15988 Eigenvalues --- 0.15998 0.16003 0.16007 0.16107 0.16280 Eigenvalues --- 0.16680 0.17655 0.18187 0.20469 0.20907 Eigenvalues --- 0.22003 0.22543 0.22867 0.22962 0.23821 Eigenvalues --- 0.23959 0.24196 0.24541 0.24626 0.24962 Eigenvalues --- 0.25004 0.25252 0.25657 0.25972 0.27352 Eigenvalues --- 0.29012 0.30203 0.30548 0.31551 0.32288 Eigenvalues --- 0.33166 0.33435 0.34488 0.34787 0.34988 Eigenvalues --- 0.35089 0.35126 0.35286 0.35375 0.35410 Eigenvalues --- 0.35439 0.35557 0.35624 0.35751 0.35812 Eigenvalues --- 0.35981 0.36094 0.37140 0.40377 0.41086 Eigenvalues --- 0.42074 0.42560 0.44219 0.45832 0.46502 Eigenvalues --- 0.46729 0.47890 0.48467 0.49108 0.49794 Eigenvalues --- 0.50742 0.51220 0.52233 0.53030 0.53570 Eigenvalues --- 0.54899 0.56800 0.57000 0.58286 0.60507 Eigenvalues --- 0.64410 0.67046 1.28785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.11025809D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10875 0.89125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 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 0.000017 0.000004 NO Predicted change in Energy=-4.825581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726263 5.241555 7.313088 2 9 0 -1.081844 8.017244 3.886859 3 9 0 3.941694 9.708339 4.064346 4 8 0 3.113897 5.632914 4.849576 5 1 0 3.282465 5.418423 3.910380 6 7 0 5.207420 7.486105 0.927557 7 7 0 4.350350 6.048693 2.434520 8 7 0 4.957700 7.084127 3.062210 9 7 0 2.066883 7.504835 8.473769 10 7 0 -0.539523 9.410689 15.374366 11 6 0 4.524207 6.338768 1.157615 12 6 0 5.457641 7.928335 2.149255 13 6 0 4.960714 7.154496 4.513443 14 6 0 3.562376 6.916836 5.053810 15 6 0 2.450021 8.030576 4.955225 16 6 0 1.092107 7.559639 4.616756 17 6 0 0.152614 8.435613 4.211277 18 6 0 0.395097 9.854230 4.354265 19 6 0 1.684777 10.264462 4.333366 20 6 0 2.693090 9.394721 4.472204 21 6 0 3.118969 7.538263 6.306813 22 6 0 2.337691 6.872024 7.368987 23 6 0 1.066162 5.465770 8.879137 24 6 0 1.345606 6.720376 9.345927 25 6 0 0.942363 7.281870 10.649957 26 6 0 0.409177 6.470510 11.659470 27 6 0 0.024303 7.012874 12.874911 28 6 0 0.175014 8.386307 13.099505 29 6 0 0.713218 9.206760 12.102076 30 6 0 1.092484 8.653116 10.889350 31 6 0 -0.220065 8.952812 14.357615 32 1 0 4.145212 5.699406 0.373716 33 1 0 5.983068 8.833387 2.414281 34 1 0 0.855986 6.508004 4.712375 35 1 0 -0.443531 10.491765 4.629379 36 1 0 3.764690 8.310616 6.711808 37 1 0 0.507940 4.673840 9.356467 38 1 0 0.300806 5.402551 11.506687 39 1 0 -0.386230 6.377442 13.651168 40 1 0 0.830595 10.269939 12.278222 41 1 0 1.509648 9.282286 10.112383 42 1 0 5.360197 8.120770 4.807205 43 1 0 5.603747 6.364710 4.909673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227710 0.000000 3 F 5.951018 5.303511 0.000000 4 O 2.854397 4.920984 4.232130 0.000000 5 H 3.745860 5.079528 4.343002 0.978013 0.000000 6 N 7.611272 6.970970 4.047201 4.816574 4.108284 7 N 5.598011 5.957618 4.026952 2.744846 1.927636 8 N 5.648648 6.166591 2.987145 2.949628 2.510055 9 N 2.566249 5.587198 5.273837 4.211306 5.162874 10 N 9.354125 11.584412 12.169077 11.763939 12.726694 11 C 6.849979 6.457078 4.488030 4.014695 3.157004 12 C 6.914271 6.766981 3.022265 4.248980 3.759337 13 C 4.686046 6.135914 2.786073 2.416388 2.488806 14 C 3.358900 4.913395 2.985869 1.375245 1.905524 15 C 3.723168 3.689939 2.415293 2.490116 2.933940 16 C 3.611907 2.338421 3.611401 2.802518 3.143475 17 C 4.722246 1.343193 3.999818 4.126953 4.357744 18 C 5.639451 2.402986 3.561416 5.045464 5.311337 19 C 5.840382 3.592151 2.339940 4.874433 5.120119 20 C 5.123882 4.060813 1.350450 3.804034 4.058811 21 C 2.868290 4.871594 3.227191 2.398733 3.203645 22 C 1.742239 5.012979 4.640922 2.912958 3.868787 23 C 1.714210 6.003897 7.032090 4.523109 5.440844 24 C 2.542487 6.113575 6.600204 4.952433 5.915375 25 C 3.988995 7.097724 7.632431 6.409293 7.373629 26 C 4.704900 8.064056 8.980430 7.375075 8.331330 27 C 6.080141 9.111389 10.011870 8.709529 9.670610 28 C 6.765978 9.305307 9.877740 9.180388 10.144190 29 C 6.299485 8.492760 8.676390 8.434120 9.383837 30 C 4.982979 7.359818 7.470755 7.048873 7.997829 31 C 8.196766 10.547733 11.128452 10.608479 11.571704 32 H 7.363140 6.710936 5.452863 4.593621 3.651202 33 H 7.417544 7.262751 2.766851 4.940226 4.603645 34 H 3.020759 2.591228 4.492625 2.425442 2.778161 35 H 6.282913 2.661209 4.490347 6.025961 6.335519 36 H 3.733076 5.617410 2.999002 3.325888 4.055283 37 H 2.445814 6.604723 8.071146 5.293666 6.157292 38 H 4.432168 8.173745 9.337254 7.230745 8.160540 39 H 6.776734 9.925450 11.033266 9.501223 10.452846 40 H 7.123161 8.896462 8.801255 9.049876 9.978459 41 H 4.920414 6.860999 6.532620 6.602171 7.519119 42 H 5.270180 6.508275 2.254854 3.352176 3.524762 43 H 4.698166 6.962337 3.828427 2.595860 2.698591 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618693 6.149699 0.000000 10 N 15.666578 14.235641 13.682892 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401105 12 C 1.323149 2.200119 1.340192 7.188607 14.596811 13 C 3.609627 2.432542 1.452941 4.917437 12.381545 14 C 4.478416 2.869713 2.437497 3.778672 11.382387 15 C 4.911396 3.727340 3.281422 3.578177 10.927057 16 C 5.527332 4.202530 4.193511 3.978661 11.036973 17 C 6.102086 5.145410 5.122082 4.764410 11.226948 18 C 6.364652 5.814770 5.491832 5.028403 11.068553 19 C 5.632745 5.337004 4.737341 4.990440 11.295137 20 C 4.746492 4.253771 3.529219 4.469489 11.371331 21 C 5.770680 4.327790 3.756943 2.409087 9.955453 22 C 7.078451 5.392368 5.045569 1.301664 8.877458 23 C 9.190179 7.256636 7.183299 2.307281 7.767149 24 C 9.293487 7.566186 7.257040 1.377052 6.865390 25 C 10.618733 8.979337 8.586964 2.459685 5.389610 26 C 11.799514 10.040442 9.745690 3.737179 4.831680 27 C 13.031805 11.342226 10.983287 4.876906 3.509229 28 C 13.201962 11.689301 11.194510 5.074800 2.595171 29 C 12.166691 10.801099 10.209818 4.230079 3.509819 30 C 10.841215 9.427665 8.869372 2.846583 4.832466 31 C 14.559371 13.095144 12.565326 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147441 33 H 2.151080 3.228111 2.128639 7.336140 14.520374 34 H 5.849488 4.196447 4.458590 4.075295 11.137822 35 H 7.393966 6.894896 6.575813 5.477523 10.799661 36 H 6.018210 4.873857 4.030771 2.576110 9.735313 37 H 10.051889 8.035401 8.076356 3.350222 7.729814 38 H 11.846267 9.955928 9.788951 4.091114 5.632962 39 H 13.943039 12.180167 11.882047 5.839027 3.491918 40 H 12.479741 11.274132 10.588545 4.862929 3.493084 41 H 10.062843 8.802005 8.150209 2.480907 5.648367 42 H 3.934185 3.308010 2.069213 4.966788 12.171091 43 H 4.155941 2.792355 2.085199 5.148988 12.511097 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612700 1.517837 0.000000 15 C 4.646106 4.114572 2.695601 1.577172 0.000000 16 C 5.023494 5.028159 3.891135 2.589680 1.476575 17 C 5.729959 5.714243 4.985016 3.826620 2.448590 18 C 6.294965 5.848118 5.306482 4.375992 2.812397 19 C 5.792998 4.945941 4.520628 3.905256 2.441834 20 C 4.866038 3.897322 3.187856 2.689580 1.467407 21 C 5.470623 4.786108 2.599130 1.467241 1.586396 22 C 6.606539 6.172154 3.887695 2.619524 2.679759 23 C 8.505416 8.404798 6.089221 4.792682 4.887778 24 C 8.791903 8.376161 6.050650 4.834762 4.713238 25 C 10.189387 9.647154 7.336224 6.189877 5.938313 26 C 11.280061 10.865378 8.500002 7.333254 7.179536 27 C 12.569749 12.058148 9.710941 8.584684 8.345134 28 C 12.873097 12.166506 9.906601 8.852501 8.463539 29 C 11.938603 11.099665 8.935343 7.939742 7.448313 30 C 10.575424 9.796386 7.606659 6.570279 6.119175 31 C 14.268193 13.502961 11.268635 10.247577 9.817577 32 H 1.080240 3.137377 4.463145 4.870843 5.412786 33 H 3.151287 1.079551 2.875824 4.062024 4.425305 34 H 5.110852 5.455470 4.160086 2.758309 2.217690 35 H 7.347037 6.895362 6.352690 5.385866 3.812646 36 H 5.942568 4.881507 2.756791 2.175434 2.211868 37 H 9.280278 9.329265 7.031055 5.733538 5.866028 38 H 11.216813 10.978801 8.584260 7.387185 7.378840 39 H 13.423962 12.994234 10.615632 9.476128 9.294977 40 H 12.359805 11.379308 9.330363 8.420098 7.827105 41 H 9.896450 8.990620 6.912704 5.949639 5.389560 42 H 4.146555 2.666688 1.086079 2.177713 2.915333 43 H 3.904358 3.175874 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741092 4.073773 3.658355 2.644541 22 C 3.098237 4.146143 4.664309 4.598905 3.857676 23 C 4.748984 5.607446 6.339036 6.638838 6.124101 24 C 4.809748 5.543455 5.970025 6.148280 5.720228 25 C 6.041448 6.588734 6.822923 7.024696 6.759720 26 C 7.159079 7.707336 8.050825 8.348235 8.088514 27 C 8.344836 8.780615 8.989561 9.289134 9.132421 28 C 8.572133 8.888392 8.870314 9.091317 9.043668 29 C 7.673759 7.948185 7.781324 7.900349 7.884807 30 C 6.367192 6.747394 6.681046 6.777033 6.655200 31 C 9.927087 10.166344 10.062704 10.287586 10.315189 32 H 5.548451 6.176937 6.868092 6.524746 5.706278 33 H 5.513151 6.114050 6.002589 4.919976 3.920981 34 H 1.082050 2.112228 3.396746 3.865426 3.430127 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477918 4.394925 4.392597 3.714908 2.709140 37 H 5.579780 6.383586 7.202166 7.607335 7.135659 38 H 7.262942 7.902178 8.425169 8.775539 8.434714 39 H 9.230584 9.676671 9.956452 10.306282 10.140985 40 H 8.130940 8.300603 7.946797 7.990645 8.072721 41 H 5.774406 6.114036 5.892815 5.864502 5.764096 42 H 4.309029 5.251016 5.278471 4.281198 2.974665 43 H 4.676382 5.872924 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093768 4.721083 3.028429 2.508349 1.400610 27 C 7.279623 5.973843 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209144 4.270242 2.794439 29 C 6.492811 5.521959 4.950445 3.765419 2.422056 30 C 5.133146 4.137123 3.768398 2.486305 1.400057 31 C 8.829808 7.727400 6.620239 5.705447 4.229659 32 H 6.295730 7.319562 9.048609 9.454138 10.879502 33 H 5.003220 6.456379 8.792677 8.603405 9.779687 34 H 2.953771 3.063585 4.300271 4.664186 5.988423 35 H 4.922231 5.323830 6.752794 6.298429 6.962146 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288243 4.840332 2.737478 2.738093 2.162735 39 H 8.220309 6.865141 5.070786 4.653168 3.404470 40 H 6.953879 6.157739 5.889763 4.632817 3.404746 41 H 4.484851 3.744494 4.035265 2.679132 2.147664 42 H 2.758848 4.154231 6.486015 6.219166 7.372839 43 H 3.082750 4.119795 6.095442 6.159432 7.451211 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913052 13.228264 13.598809 12.713557 11.341169 33 H 11.051017 12.175629 12.169938 11.034677 9.786578 34 H 6.961550 8.220316 8.621815 7.868376 6.543124 35 H 8.143695 8.961604 8.749776 7.670104 6.702776 36 H 6.254983 7.325195 7.327631 6.258558 4.970900 37 H 2.922602 4.252580 5.282384 5.303571 4.304191 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613332 9.735866 9.783602 8.717163 7.449111 43 H 8.517894 9.746555 10.031518 9.150147 7.832295 31 32 33 34 35 31 C 0.000000 32 H 15.006323 0.000000 33 H 13.458691 4.166948 0.000000 34 H 10.008278 5.504253 6.080758 0.000000 35 H 9.851745 7.882508 6.997003 4.191179 0.000000 36 H 8.645754 6.865466 4.864486 3.963295 5.177166 37 H 6.622015 9.745324 9.771018 5.005286 7.556382 38 H 4.582952 11.781792 11.257468 6.906006 8.587869 39 H 2.675669 14.045798 13.147900 9.025640 9.915826 40 H 2.676301 13.175497 11.220918 8.449547 7.757410 41 H 4.595917 10.706300 8.914806 6.106063 5.944836 42 H 11.092428 5.195673 2.573301 4.785178 6.271881 43 H 11.396433 4.810910 3.530613 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591373 2.279774 0.000000 39 H 8.313965 4.705982 2.453820 0.000000 40 H 6.590359 6.321162 4.956552 4.303159 0.000000 41 H 4.194433 4.776254 4.296245 4.955348 2.475365 42 H 2.491826 7.491429 8.824353 10.690009 8.997350 43 H 3.227440 6.971389 8.518658 10.596874 9.608814 41 42 43 41 H 0.000000 42 H 6.657384 0.000000 43 H 7.234783 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258424 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8531623951 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8190149701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000002 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2266 179. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1990 744. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001233 -0.000000358 -0.000000100 2 9 -0.000000178 -0.000001646 0.000000056 3 9 -0.000001058 0.000001201 0.000000032 4 8 0.000001224 0.000000866 -0.000000158 5 1 0.000001221 0.000000764 -0.000000070 6 7 0.000000202 0.000002131 -0.000000061 7 7 0.000000862 0.000001436 -0.000000112 8 7 0.000000284 0.000001817 -0.000000036 9 7 0.000000038 -0.000000110 -0.000000036 10 7 -0.000001026 -0.000001919 0.000000153 11 6 0.000000591 0.000001604 0.000000095 12 6 -0.000000213 0.000002020 -0.000000127 13 6 0.000000238 0.000001823 -0.000000019 14 6 0.000000069 0.000000235 -0.000000015 15 6 0.000000041 0.000000549 0.000000172 16 6 -0.000000047 -0.000000443 0.000000024 17 6 -0.000000586 -0.000001201 -0.000000041 18 6 -0.000001162 -0.000000583 0.000000096 19 6 -0.000001628 -0.000000308 0.000000114 20 6 -0.000001246 0.000000372 0.000000157 21 6 0.000000056 0.000000773 -0.000000244 22 6 0.000000452 0.000000094 0.000000065 23 6 0.000001312 -0.000000714 -0.000000158 24 6 0.000000444 -0.000000628 0.000000018 25 6 0.000000196 -0.000000857 -0.000000046 26 6 0.000000648 -0.000001242 -0.000000091 27 6 0.000000319 -0.000001444 0.000000044 28 6 -0.000000449 -0.000001416 0.000000063 29 6 -0.000000911 -0.000001062 0.000000144 30 6 -0.000000588 -0.000000849 0.000000068 31 6 -0.000000723 -0.000001808 -0.000000054 32 1 0.000001067 0.000001454 -0.000000093 33 1 -0.000000713 0.000002348 0.000000092 34 1 0.000000615 -0.000000650 -0.000000066 35 1 -0.000001631 -0.000001402 0.000000193 36 1 -0.000000419 0.000000867 0.000000128 37 1 0.000001636 -0.000001043 -0.000000164 38 1 0.000001204 -0.000001267 -0.000000100 39 1 0.000000690 -0.000001775 -0.000000080 40 1 -0.000001497 -0.000001047 0.000000135 41 1 -0.000000948 -0.000000526 0.000000080 42 1 -0.000000327 0.000001901 0.000000025 43 1 0.000000707 0.000002044 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000044 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 33 DE= -2.36D-11 DEPred=-4.83D-11 R= 4.90D-01 Trust test= 4.90D-01 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00238 0.00271 0.00968 0.01081 Eigenvalues --- 0.01209 0.01382 0.01508 0.01562 0.01791 Eigenvalues --- 0.01862 0.01879 0.01932 0.01976 0.02082 Eigenvalues --- 0.02099 0.02113 0.02151 0.02158 0.02186 Eigenvalues --- 0.02190 0.02212 0.02217 0.02237 0.02349 Eigenvalues --- 0.02455 0.02466 0.02494 0.02545 0.02624 Eigenvalues --- 0.02816 0.03287 0.04057 0.05073 0.05139 Eigenvalues --- 0.05428 0.05748 0.06332 0.06549 0.06603 Eigenvalues --- 0.07690 0.08253 0.09169 0.10106 0.12167 Eigenvalues --- 0.12984 0.15266 0.15822 0.15912 0.15962 Eigenvalues --- 0.15986 0.15997 0.16003 0.16008 0.16134 Eigenvalues --- 0.16604 0.17600 0.18169 0.20528 0.20940 Eigenvalues --- 0.21980 0.22262 0.22750 0.22973 0.23750 Eigenvalues --- 0.23917 0.24107 0.24259 0.24550 0.24954 Eigenvalues --- 0.24998 0.25246 0.25623 0.25970 0.26865 Eigenvalues --- 0.28943 0.29792 0.30386 0.31526 0.32230 Eigenvalues --- 0.33155 0.33481 0.34407 0.34733 0.34995 Eigenvalues --- 0.35044 0.35121 0.35277 0.35376 0.35405 Eigenvalues --- 0.35432 0.35532 0.35616 0.35748 0.35792 Eigenvalues --- 0.35982 0.36083 0.36906 0.40070 0.40875 Eigenvalues --- 0.41974 0.42558 0.44021 0.45826 0.46098 Eigenvalues --- 0.46680 0.47826 0.48245 0.48623 0.49625 Eigenvalues --- 0.50101 0.51253 0.51921 0.52619 0.53570 Eigenvalues --- 0.54821 0.56731 0.56926 0.58083 0.60515 Eigenvalues --- 0.64391 0.66749 1.28532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.97106941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65263646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 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0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11312 -0.00000 0.00000 -0.00000 -0.00000 2.11312 A26 2.02385 -0.00000 0.00000 0.00000 0.00000 2.02385 A27 2.16545 0.00000 0.00000 -0.00000 -0.00000 2.16545 A28 1.95344 -0.00000 0.00000 -0.00000 -0.00000 1.95344 A29 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A32 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A35 2.07543 0.00000 0.00000 -0.00000 -0.00000 2.07543 A36 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A37 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 A38 2.06031 -0.00000 0.00000 0.00000 0.00000 2.06031 A39 2.16560 0.00000 0.00000 0.00000 0.00000 2.16561 A40 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A41 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 A42 2.11082 -0.00000 0.00000 0.00000 0.00000 2.11082 A43 2.10982 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00700 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.666855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726256 5.241560 7.313085 2 9 0 -1.081851 8.017228 3.886856 3 9 0 3.941679 9.708338 4.064325 4 8 0 3.113900 5.632915 4.849577 5 1 0 3.282467 5.418425 3.910382 6 7 0 5.207441 7.486103 0.927561 7 7 0 4.350349 6.048701 2.434522 8 7 0 4.957704 7.084132 3.062213 9 7 0 2.066880 7.504837 8.473769 10 7 0 -0.539509 9.410687 15.374372 11 6 0 4.524217 6.338773 1.157617 12 6 0 5.457658 7.928334 2.149259 13 6 0 4.960712 7.154503 4.513446 14 6 0 3.562374 6.916839 5.053810 15 6 0 2.450016 8.030574 4.955221 16 6 0 1.092102 7.559631 4.616751 17 6 0 0.152606 8.435602 4.211274 18 6 0 0.395084 9.854220 4.354263 19 6 0 1.684762 10.264454 4.333360 20 6 0 2.693080 9.394718 4.472194 21 6 0 3.118962 7.538268 6.306811 22 6 0 2.337686 6.872028 7.368986 23 6 0 1.066156 5.465774 8.879135 24 6 0 1.345604 6.720378 9.345926 25 6 0 0.942364 7.281872 10.649958 26 6 0 0.409161 6.470514 11.659465 27 6 0 0.024291 7.012877 12.874908 28 6 0 0.175022 8.386307 13.099509 29 6 0 0.713241 9.206757 12.102086 30 6 0 1.092503 8.653114 10.889359 31 6 0 -0.220054 8.952811 14.357620 32 1 0 4.145221 5.699412 0.373717 33 1 0 5.983091 8.833381 2.414286 34 1 0 0.855986 6.507995 4.712368 35 1 0 -0.443545 10.491751 4.629385 36 1 0 3.764680 8.310624 6.711806 37 1 0 0.507934 4.673843 9.356464 38 1 0 0.300774 5.402558 11.506675 39 1 0 -0.386254 6.377447 13.651159 40 1 0 0.830633 10.269934 12.278238 41 1 0 1.509678 9.282282 10.112396 42 1 0 5.360191 8.120779 4.807207 43 1 0 5.603747 6.364720 4.909679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227700 0.000000 3 F 5.951021 5.303508 0.000000 4 O 2.854398 4.920986 4.232129 0.000000 5 H 3.745860 5.079527 4.342997 0.978013 0.000000 6 N 7.611278 6.970991 4.047194 4.816579 4.108289 7 N 5.598011 5.957614 4.026936 2.744846 1.927637 8 N 5.648650 6.166598 2.987139 2.949630 2.510058 9 N 2.566249 5.587201 5.273849 4.211307 5.162874 10 N 9.354125 11.584424 12.169092 11.763939 12.726694 11 C 6.849982 6.457085 4.488015 4.014698 3.157008 12 C 6.914276 6.767002 3.022265 4.248984 3.759342 13 C 4.686048 6.135917 2.786075 2.416388 2.488808 14 C 3.358901 4.913396 2.985870 1.375246 1.905524 15 C 3.723164 3.689940 2.415295 2.490115 2.933937 16 C 3.611901 2.338421 3.611399 2.802518 3.143472 17 C 4.722236 1.343193 3.999816 4.126954 4.357743 18 C 5.639440 2.402986 3.561416 5.045465 5.311336 19 C 5.840372 3.592149 2.339940 4.874430 5.120115 20 C 5.123879 4.060813 1.350450 3.804034 4.058808 21 C 2.868290 4.871592 3.227198 2.398734 3.203645 22 C 1.742239 5.012977 4.640930 2.912958 3.868787 23 C 1.714210 6.003890 7.032096 4.523110 5.440844 24 C 2.542487 6.113575 6.600214 4.952434 5.915375 25 C 3.988995 7.097728 7.632443 6.409294 7.373629 26 C 4.704900 8.064049 8.980441 7.375076 8.331330 27 C 6.080141 9.111385 10.011883 8.709529 9.670611 28 C 6.765978 9.305317 9.877754 9.180389 10.144190 29 C 6.299485 8.492781 8.676404 8.434121 9.383837 30 C 4.982979 7.359838 7.470769 7.048873 7.997830 31 C 8.196766 10.547744 11.128467 10.608480 11.571704 32 H 7.363142 6.710939 5.452844 4.593623 3.651205 33 H 7.417551 7.262780 2.766865 4.940232 4.603651 34 H 3.020755 2.591228 4.492622 2.425442 2.778156 35 H 6.282897 2.661212 4.490347 6.025960 6.335517 36 H 3.733077 5.617409 2.999014 3.325888 4.055283 37 H 2.445814 6.604714 8.071151 5.293667 6.157292 38 H 4.432168 8.173726 9.337265 7.230746 8.160540 39 H 6.776734 9.925440 11.033278 9.501224 10.452846 40 H 7.123161 8.896492 8.801270 9.049876 9.978459 41 H 4.920415 6.861030 6.532635 6.602171 7.519119 42 H 5.270182 6.508277 2.254860 3.352177 3.524763 43 H 4.698169 6.962339 3.828430 2.595860 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186478 1.354619 0.000000 9 N 8.173661 6.618690 6.149699 0.000000 10 N 15.666583 14.235638 13.682890 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188612 14.596815 13 C 3.609627 2.432543 1.452941 4.917434 12.381540 14 C 4.478419 2.869710 2.437497 3.778672 11.382387 15 C 4.911404 3.727332 3.281422 3.578180 10.927062 16 C 5.527345 4.202523 4.193514 3.978666 11.036983 17 C 6.102105 5.145405 5.122088 4.764413 11.226957 18 C 6.364672 5.814766 5.491838 5.028402 11.068558 19 C 5.632759 5.336995 4.737343 4.990439 11.295142 20 C 4.746499 4.253760 3.529218 4.469494 11.371340 21 C 5.770684 4.327787 3.756944 2.409087 9.955453 22 C 7.078456 5.392366 5.045570 1.301664 8.877458 23 C 9.190185 7.256636 7.183301 2.307281 7.767149 24 C 9.293492 7.566185 7.257041 1.377053 6.865390 25 C 10.618739 8.979335 8.586963 2.459685 5.389609 26 C 11.799520 10.040441 9.745692 3.737180 4.831680 27 C 13.031811 11.342225 10.983288 4.876907 3.509229 28 C 13.201967 11.689299 11.194509 5.074799 2.595171 29 C 12.166696 10.801096 10.209815 4.230078 3.509819 30 C 10.841220 9.427661 8.869369 2.846582 4.832466 31 C 14.559376 13.095141 12.565325 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147443 33 H 2.151080 3.228111 2.128639 7.336148 14.520380 34 H 5.849498 4.196440 4.458591 4.075303 11.137835 35 H 7.393989 6.894892 6.575819 5.477516 10.799661 36 H 6.018212 4.873854 4.030771 2.576108 9.735309 37 H 10.051895 8.035401 8.076357 3.350222 7.729815 38 H 11.846274 9.955929 9.788955 4.091116 5.632962 39 H 13.943045 12.180166 11.882049 5.839028 3.491918 40 H 12.479745 11.274128 10.588540 4.862927 3.493085 41 H 10.062848 8.802000 8.150205 2.480904 5.648367 42 H 3.934184 3.308009 2.069213 4.966785 12.171084 43 H 4.155938 2.792361 2.085199 5.148983 12.511087 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612705 1.517837 0.000000 15 C 4.646105 4.114582 2.695601 1.577170 0.000000 16 C 5.023495 5.028174 3.891136 2.589680 1.476576 17 C 5.729965 5.714263 4.985018 3.826620 2.448590 18 C 6.294971 5.848140 5.306484 4.375991 2.812398 19 C 5.792998 4.945958 4.520628 3.905253 2.441832 20 C 4.866034 3.897333 3.187855 2.689579 1.467408 21 C 5.470624 4.786114 2.599130 1.467242 1.586395 22 C 6.606540 6.172159 3.887694 2.619524 2.679759 23 C 8.505419 8.404803 6.089222 4.792683 4.887777 24 C 8.791906 8.376166 6.050648 4.834763 4.713240 25 C 10.189389 9.647159 7.336221 6.189877 5.938317 26 C 11.280064 10.865384 8.500003 7.333255 7.179537 27 C 12.569751 12.058154 9.710940 8.584686 8.345136 28 C 12.873099 12.166510 9.906597 8.852500 8.463544 29 C 11.938604 11.099668 8.935336 7.939741 7.448320 30 C 10.575426 9.796389 7.606652 6.570278 6.119182 31 C 14.268195 13.502965 11.268630 10.247577 9.817582 32 H 1.080240 3.137377 4.463146 4.870843 5.412783 33 H 3.151287 1.079551 2.875823 4.062031 4.425322 34 H 5.110852 5.455481 4.160087 2.758309 2.217691 35 H 7.347044 6.895385 6.352690 5.385863 3.812644 36 H 5.942567 4.881511 2.756790 2.175434 2.211868 37 H 9.280281 9.329270 7.031055 5.733539 5.866026 38 H 11.216816 10.978808 8.584265 7.387189 7.378839 39 H 13.423965 12.994240 10.615634 9.476130 9.294977 40 H 12.359806 11.379309 9.330352 8.420096 7.827114 41 H 9.896452 8.990621 6.912693 5.949637 5.389570 42 H 4.146554 2.666688 1.086080 2.177712 2.915333 43 H 3.904360 3.175870 1.092818 2.119625 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741090 4.073768 3.658350 2.644542 22 C 3.098237 4.146141 4.664303 4.598901 3.857677 23 C 4.748982 5.607439 6.339027 6.638831 6.124101 24 C 4.809752 5.543455 5.970021 6.148278 5.720232 25 C 6.041454 6.588737 6.822922 7.024696 6.759726 26 C 7.159078 7.707330 8.050815 8.348230 8.088517 27 C 8.344838 8.780613 8.989555 9.289131 9.132426 28 C 8.572142 8.888400 8.870317 9.091321 9.043676 29 C 7.673774 7.948201 7.781336 7.900359 7.884817 30 C 6.367207 6.747410 6.681057 6.777043 6.655211 31 C 9.927097 10.166352 10.062708 10.287591 10.315197 32 H 5.548449 6.176938 6.868094 6.524741 5.706270 33 H 5.513172 6.114078 6.002621 4.920005 3.921002 34 H 1.082050 2.112228 3.396747 3.865424 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477919 4.394924 4.392594 3.714905 2.709142 37 H 5.579777 6.383578 7.202156 7.607327 7.135658 38 H 7.262935 7.902164 8.425152 8.775529 8.434714 39 H 9.230582 9.676663 9.956441 10.306275 10.140988 40 H 8.130959 8.300627 7.946817 7.990660 8.072734 41 H 5.774428 6.114062 5.892837 5.864518 5.764110 42 H 4.309030 5.251018 5.278472 4.281198 2.974666 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721084 3.028428 2.508349 1.400610 27 C 7.279624 5.973844 4.409672 3.779568 2.421903 28 C 7.451624 6.309442 5.209144 4.270242 2.794439 29 C 6.492809 5.521958 4.950446 3.765419 2.422056 30 C 5.133144 4.137122 3.768399 2.486305 1.400057 31 C 8.829808 7.727400 6.620239 5.705447 4.229659 32 H 6.295729 7.319562 9.048611 9.454140 10.879504 33 H 5.003229 6.456387 8.792685 8.603413 9.779694 34 H 2.953772 3.063588 4.300273 4.664193 5.988433 35 H 4.922223 5.323820 6.752779 6.298419 6.962139 36 H 1.085130 2.130201 4.480237 3.914001 4.953065 37 H 4.931814 3.482827 1.080097 2.211358 2.943411 38 H 6.288246 4.840334 2.737476 2.738094 2.162735 39 H 8.220311 6.865142 5.070785 4.653168 3.404470 40 H 6.953876 6.157738 5.889764 4.632817 3.404746 41 H 4.484848 3.744493 4.035267 2.679132 2.147664 42 H 2.758847 4.154229 6.486014 6.219164 7.372835 43 H 3.082750 4.119794 6.095442 6.159429 7.451205 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228266 13.598811 12.713560 11.341172 33 H 11.051025 12.175637 12.169944 11.034682 9.786583 34 H 6.961552 8.220321 8.621827 7.868394 6.543141 35 H 8.143677 8.961590 8.749773 7.670113 6.702784 36 H 6.254985 7.325195 7.327628 6.258551 4.970894 37 H 2.922600 4.252579 5.282386 5.303574 4.304194 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613333 9.735865 9.783596 8.717152 7.449101 43 H 8.517894 9.746553 10.031509 9.150133 7.832282 31 32 33 34 35 31 C 0.000000 32 H 15.006325 0.000000 33 H 13.458696 4.166948 0.000000 34 H 10.008291 5.504250 6.080774 0.000000 35 H 9.851744 7.882512 6.997036 4.191179 0.000000 36 H 8.645750 6.865465 4.864493 3.963297 5.177157 37 H 6.622016 9.745327 9.771026 5.005286 7.556365 38 H 4.582952 11.781793 11.257478 6.906002 8.587842 39 H 2.675669 14.045799 13.147908 9.025641 9.915806 40 H 2.676301 13.175500 11.220920 8.449569 7.757428 41 H 4.595917 10.706303 8.914810 6.106086 5.944856 42 H 11.092421 5.195672 2.573301 4.785178 6.271880 43 H 11.396423 4.810913 3.530606 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591379 2.279769 0.000000 39 H 8.313968 4.705980 2.453820 0.000000 40 H 6.590349 6.321165 4.956552 4.303159 0.000000 41 H 4.194422 4.776257 4.296245 4.955348 2.475365 42 H 2.491824 7.491429 8.824358 10.690011 8.997336 43 H 3.227439 6.971390 8.518664 10.596875 9.608796 41 42 43 41 H 0.000000 42 H 6.657369 0.000000 43 H 7.234765 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258422 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529495188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8188021003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000010 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3450 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2501 2428. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001214 -0.000000418 -0.000000187 2 9 -0.000000212 -0.000001671 0.000000045 3 9 -0.000001174 0.000001208 0.000000140 4 8 0.000001262 0.000000775 -0.000000153 5 1 0.000001216 0.000000791 -0.000000059 6 7 0.000000123 0.000002202 -0.000000277 7 7 0.000001157 0.000001564 -0.000000046 8 7 0.000000222 0.000001759 -0.000000016 9 7 0.000000013 -0.000000129 -0.000000004 10 7 -0.000001008 -0.000001909 0.000000096 11 6 0.000000512 0.000001508 0.000000146 12 6 -0.000000299 0.000001893 0.000000131 13 6 0.000000267 0.000001841 -0.000000223 14 6 0.000000068 0.000000275 -0.000000016 15 6 -0.000000135 0.000000697 -0.000000161 16 6 -0.000000015 -0.000000384 0.000000080 17 6 -0.000000475 -0.000001131 0.000000070 18 6 -0.000001411 -0.000001008 0.000000134 19 6 -0.000001383 0.000000273 0.000000026 20 6 -0.000001115 -0.000000019 0.000000258 21 6 0.000000160 0.000000595 -0.000000072 22 6 0.000000372 0.000000070 0.000000131 23 6 0.000001402 -0.000000718 -0.000000212 24 6 0.000000442 -0.000000471 -0.000000020 25 6 0.000000180 -0.000000804 -0.000000026 26 6 0.000000696 -0.000001229 -0.000000167 27 6 0.000000321 -0.000001497 0.000000088 28 6 -0.000000420 -0.000001478 -0.000000047 29 6 -0.000000918 -0.000000986 0.000000064 30 6 -0.000000580 -0.000000957 0.000000013 31 6 -0.000000821 -0.000001750 0.000000234 32 1 0.000001067 0.000001455 -0.000000124 33 1 -0.000000726 0.000002411 0.000000091 34 1 0.000000619 -0.000000578 -0.000000060 35 1 -0.000001632 -0.000001356 0.000000118 36 1 -0.000000444 0.000000899 0.000000094 37 1 0.000001656 -0.000001050 -0.000000164 38 1 0.000001252 -0.000001261 -0.000000082 39 1 0.000000713 -0.000001766 -0.000000046 40 1 -0.000001532 -0.000001039 0.000000144 41 1 -0.000000978 -0.000000533 0.000000068 42 1 -0.000000360 0.000001887 0.000000041 43 1 0.000000705 0.000002043 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000072 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 34 DE= -8.19D-12 DEPred=-4.67D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00234 0.00310 0.00981 0.01077 Eigenvalues --- 0.01202 0.01447 0.01504 0.01574 0.01790 Eigenvalues --- 0.01863 0.01878 0.01929 0.02000 0.02092 Eigenvalues --- 0.02099 0.02128 0.02151 0.02158 0.02186 Eigenvalues --- 0.02190 0.02212 0.02218 0.02240 0.02354 Eigenvalues --- 0.02453 0.02460 0.02476 0.02545 0.02614 Eigenvalues --- 0.02830 0.03294 0.04086 0.05006 0.05167 Eigenvalues --- 0.05435 0.05804 0.06355 0.06594 0.06689 Eigenvalues --- 0.07773 0.08219 0.09153 0.10152 0.12159 Eigenvalues --- 0.12936 0.15332 0.15794 0.15888 0.15962 Eigenvalues --- 0.15991 0.15997 0.16003 0.16009 0.16129 Eigenvalues --- 0.16621 0.17629 0.18193 0.20612 0.20956 Eigenvalues --- 0.21955 0.22266 0.22746 0.22959 0.23788 Eigenvalues --- 0.23950 0.24230 0.24314 0.24569 0.24960 Eigenvalues --- 0.24998 0.25250 0.25571 0.25978 0.27236 Eigenvalues --- 0.29033 0.29954 0.30458 0.31568 0.32084 Eigenvalues --- 0.33152 0.33304 0.34329 0.34792 0.34988 Eigenvalues --- 0.35026 0.35109 0.35277 0.35338 0.35391 Eigenvalues --- 0.35425 0.35522 0.35589 0.35742 0.35757 Eigenvalues --- 0.35980 0.36102 0.36328 0.40004 0.40834 Eigenvalues --- 0.41962 0.42550 0.43870 0.45819 0.46179 Eigenvalues --- 0.46684 0.47877 0.48392 0.48548 0.49673 Eigenvalues --- 0.50107 0.51201 0.51906 0.52610 0.53562 Eigenvalues --- 0.54877 0.56763 0.56949 0.58051 0.60498 Eigenvalues --- 0.64418 0.65923 1.28350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.13328254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74085538D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59883 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00001 0.00001 2.98043 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 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A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 -0.00000 0.00000 0.00000 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2.44286 -0.00000 0.00000 -0.00000 -0.00000 2.44286 D42 -0.10807 -0.00000 0.00000 -0.00000 -0.00000 -0.10807 D43 0.08108 0.00000 0.00000 -0.00000 -0.00000 0.08108 D44 2.67796 -0.00000 0.00000 0.00000 0.00000 2.67796 D45 -2.39948 -0.00000 0.00000 -0.00001 -0.00001 -2.39948 D46 0.19740 -0.00000 0.00000 -0.00000 -0.00000 0.19740 D47 -2.87576 0.00000 0.00000 0.00002 0.00002 -2.87574 D48 0.28219 -0.00000 0.00000 0.00002 0.00002 0.28220 D49 -0.25463 0.00000 0.00000 0.00002 0.00002 -0.25462 D50 2.90332 0.00000 0.00000 0.00001 0.00001 2.90333 D51 2.30891 0.00000 0.00000 0.00002 0.00002 2.30894 D52 -0.81632 0.00000 0.00000 0.00002 0.00002 -0.81630 D53 0.02165 -0.00000 0.00000 -0.00003 -0.00003 0.02162 D54 3.06573 -0.00000 0.00000 -0.00002 -0.00002 3.06571 D55 -2.54978 -0.00000 0.00000 -0.00003 -0.00003 -2.54981 D56 0.49430 -0.00000 0.00000 -0.00002 -0.00002 0.49428 D57 1.17624 -0.00000 0.00000 -0.00003 -0.00003 1.17621 D58 -2.06286 -0.00000 0.00000 -0.00003 -0.00003 -2.06289 D59 -0.23586 0.00000 0.00000 -0.00001 -0.00001 -0.23587 D60 -2.57319 0.00000 0.00000 -0.00000 -0.00000 -2.57319 D61 2.28093 0.00000 0.00000 -0.00000 -0.00000 2.28093 D62 -0.05639 0.00000 0.00000 0.00000 0.00000 -0.05639 D63 3.12899 -0.00000 0.00000 -0.00000 -0.00000 3.12898 D64 -0.20703 0.00000 0.00000 -0.00000 -0.00000 -0.20703 D65 -0.02914 0.00000 0.00000 -0.00000 -0.00000 -0.02914 D66 2.91803 0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.84899 -0.00000 0.00000 -0.00001 -0.00001 -2.84900 D68 0.46128 -0.00000 0.00000 -0.00001 -0.00001 0.46127 D69 0.48346 -0.00000 0.00000 -0.00001 -0.00001 0.48345 D70 -2.48946 -0.00000 0.00000 -0.00001 -0.00001 -2.48947 D71 -0.25036 0.00000 0.00000 0.00000 0.00000 -0.25035 D72 2.71138 0.00000 0.00000 0.00001 0.00001 2.71139 D73 2.79354 0.00000 0.00000 0.00002 0.00002 2.79355 D74 -0.24760 0.00000 0.00000 0.00001 0.00001 -0.24759 D75 -0.05202 0.00000 0.00000 0.00003 0.00003 -0.05199 D76 3.07275 0.00000 0.00000 0.00003 0.00003 3.07277 D77 1.28438 0.00000 0.00000 0.00003 0.00003 1.28442 D78 -1.87404 0.00000 0.00000 0.00003 0.00003 -1.87401 D79 -2.66978 0.00000 0.00000 0.00003 0.00003 -2.66975 D80 0.45499 0.00000 0.00000 0.00002 0.00002 0.45501 D81 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D82 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D83 -3.12198 0.00000 0.00000 0.00000 0.00000 -3.12198 D84 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D85 -2.95246 0.00000 0.00000 0.00004 0.00004 -2.95242 D86 0.18973 0.00000 0.00000 0.00004 0.00004 0.18977 D87 0.19969 0.00000 0.00000 0.00004 0.00004 0.19973 D88 -2.94131 0.00000 0.00000 0.00004 0.00004 -2.94127 D89 -3.13201 -0.00000 0.00000 0.00000 0.00000 -3.13201 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.970807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726287 5.241541 7.313098 2 9 0 -1.081832 8.017273 3.886873 3 9 0 3.941721 9.708338 4.064379 4 8 0 3.113888 5.632911 4.849570 5 1 0 3.282455 5.418421 3.910374 6 7 0 5.207386 7.486113 0.927549 7 7 0 4.350340 6.048686 2.434512 8 7 0 4.957691 7.084119 3.062202 9 7 0 2.066890 7.504828 8.473771 10 7 0 -0.539560 9.410699 15.374346 11 6 0 4.524181 6.338771 1.157607 12 6 0 5.457617 7.928336 2.149247 13 6 0 4.960715 7.154480 4.513435 14 6 0 3.562379 6.916826 5.053811 15 6 0 2.450032 8.030581 4.955239 16 6 0 1.092114 7.559654 4.616774 17 6 0 0.152629 8.435634 4.211290 18 6 0 0.395123 9.854249 4.354269 19 6 0 1.684806 10.264475 4.333375 20 6 0 2.693111 9.394724 4.472221 21 6 0 3.118985 7.538252 6.306818 22 6 0 2.337705 6.872014 7.368993 23 6 0 1.066183 5.465759 8.879145 24 6 0 1.345617 6.720368 9.345930 25 6 0 0.942364 7.281867 10.649956 26 6 0 0.409207 6.470503 11.659481 27 6 0 0.024324 7.012870 12.874918 28 6 0 0.174996 8.386310 13.099494 29 6 0 0.713170 9.206767 12.102053 30 6 0 1.092447 8.653119 10.889332 31 6 0 -0.220094 8.952818 14.357600 32 1 0 4.145182 5.699411 0.373708 33 1 0 5.983041 8.833390 2.414274 34 1 0 0.855984 6.508022 4.712399 35 1 0 -0.443503 10.491792 4.629374 36 1 0 3.764716 8.310597 6.711814 37 1 0 0.507963 4.673828 9.356477 38 1 0 0.300867 5.402539 11.506711 39 1 0 -0.386186 6.377436 13.651185 40 1 0 0.830517 10.269952 12.278186 41 1 0 1.509588 9.282292 10.112355 42 1 0 5.360208 8.120748 4.807201 43 1 0 5.603745 6.364686 4.909655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227737 0.000000 3 F 5.951016 5.303517 0.000000 4 O 2.854396 4.920978 4.232131 0.000000 5 H 3.745861 5.079526 4.343010 0.978013 0.000000 6 N 7.611267 6.970939 4.047208 4.816569 4.108279 7 N 5.598012 5.957615 4.026970 2.744847 1.927636 8 N 5.648645 6.166578 2.987151 2.949627 2.510052 9 N 2.566250 5.587188 5.273821 4.211307 5.162875 10 N 9.354125 11.584375 12.169052 11.763940 12.726694 11 C 6.849978 6.457061 4.488047 4.014692 3.157001 12 C 6.914264 6.766952 3.022263 4.248975 3.759331 13 C 4.686040 6.135908 2.786071 2.416387 2.488802 14 C 3.358898 4.913392 2.985869 1.375244 1.905524 15 C 3.723177 3.689938 2.415292 2.490119 2.933948 16 C 3.611923 2.338421 3.611405 2.802517 3.143481 17 C 4.722271 1.343193 3.999822 4.126949 4.357744 18 C 5.639480 2.402985 3.561416 5.045463 5.311337 19 C 5.840406 3.592154 2.339939 4.874435 5.120122 20 C 5.123891 4.060813 1.350450 3.804035 4.058816 21 C 2.868290 4.871597 3.227182 2.398733 3.203646 22 C 1.742240 5.012984 4.640913 2.912958 3.868789 23 C 1.714210 6.003913 7.032082 4.523109 5.440845 24 C 2.542487 6.113572 6.600189 4.952433 5.915376 25 C 3.988995 7.097709 7.632413 6.409294 7.373630 26 C 4.704900 8.064063 8.980412 7.375076 8.331332 27 C 6.080142 9.111386 10.011851 8.709530 9.670612 28 C 6.765978 9.305278 9.877717 9.180389 10.144190 29 C 6.299484 8.492709 8.676365 8.434121 9.383836 30 C 4.982978 7.359771 7.470732 7.048873 7.997829 31 C 8.196766 10.547699 11.128428 10.608480 11.571704 32 H 7.363140 6.710923 5.452884 4.593619 3.651200 33 H 7.417534 7.262715 2.766834 4.940220 4.603639 34 H 3.020768 2.591227 4.492630 2.425442 2.778172 35 H 6.282952 2.661206 4.490346 6.025963 6.335520 36 H 3.733073 5.617415 2.998987 3.325888 4.055283 37 H 2.445815 6.604744 8.071139 5.293666 6.157294 38 H 4.432170 8.173776 9.337239 7.230746 8.160542 39 H 6.776735 9.925461 11.033247 9.501224 10.452848 40 H 7.123160 8.896391 8.801229 9.049876 9.978458 41 H 4.920413 6.860929 6.532595 6.602171 7.519117 42 H 5.270174 6.508270 2.254845 3.352176 3.524759 43 H 4.698156 6.962331 3.828423 2.595860 2.698585 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173648 6.618696 6.149699 0.000000 10 N 15.666569 14.235644 13.682896 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805397 15.401100 12 C 1.323149 2.200119 1.340192 7.188601 14.596807 13 C 3.609627 2.432541 1.452941 4.917441 12.381557 14 C 4.478412 2.869717 2.437496 3.778672 11.382388 15 C 4.911388 3.727350 3.281422 3.578167 10.927039 16 C 5.527319 4.202538 4.193508 3.978645 11.036942 17 C 6.102058 5.145409 5.122071 4.764403 11.226919 18 C 6.364617 5.814767 5.491819 5.028406 11.068535 19 C 5.632718 5.337005 4.737332 4.990443 11.295123 20 C 4.746480 4.253779 3.529217 4.469481 11.371313 21 C 5.770674 4.327793 3.756942 2.409088 9.955455 22 C 7.078445 5.392371 5.045568 1.301664 8.877458 23 C 9.190173 7.256638 7.183297 2.307281 7.767148 24 C 9.293479 7.566189 7.257040 1.377052 6.865390 25 C 10.618725 8.979340 8.586965 2.459685 5.389610 26 C 11.799506 10.040444 9.745688 3.737177 4.831680 27 C 13.031797 11.342228 10.983287 4.876905 3.509229 28 C 13.201953 11.689304 11.194513 5.074800 2.595171 29 C 12.166682 10.801103 10.209823 4.230081 3.509819 30 C 10.841206 9.427668 8.869376 2.846586 4.832466 31 C 14.559362 13.095147 12.565330 6.476605 1.159951 32 H 2.151121 2.100238 3.131388 8.555106 16.147434 33 H 2.151080 3.228111 2.128638 7.336131 14.520368 34 H 5.849483 4.196461 4.458592 4.075271 11.137782 35 H 7.393927 6.894892 6.575800 5.477536 10.799649 36 H 6.018206 4.873860 4.030770 2.576114 9.735321 37 H 10.051883 8.035402 8.076353 3.350222 7.729813 38 H 11.846260 9.955929 9.788946 4.091110 5.632963 39 H 13.943032 12.180169 11.882045 5.839025 3.491918 40 H 12.479731 11.274136 10.588553 4.862931 3.493084 41 H 10.062834 8.802008 8.150217 2.480911 5.648367 42 H 3.934186 3.308010 2.069213 4.966793 12.171105 43 H 4.155943 2.792349 2.085199 5.148999 12.511121 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054580 3.612696 1.517837 0.000000 15 C 4.646108 4.114561 2.695603 1.577175 0.000000 16 C 5.023492 5.028144 3.891133 2.589679 1.476574 17 C 5.729946 5.714216 4.985011 3.826619 2.448589 18 C 6.294947 5.848086 5.306479 4.375994 2.812397 19 C 5.792988 4.945913 4.520628 3.905261 2.441837 20 C 4.866039 3.897306 3.187855 2.689582 1.467406 21 C 5.470622 4.786101 2.599130 1.467241 1.586396 22 C 6.606537 6.172148 3.887696 2.619523 2.679758 23 C 8.505413 8.404791 6.089219 4.792680 4.887780 24 C 8.791901 8.376155 6.050653 4.834761 4.713232 25 C 10.189383 9.647149 7.336229 6.189876 5.938302 26 C 11.280058 10.865370 8.500002 7.333251 7.179531 27 C 12.569746 12.058142 9.710943 8.584683 8.345125 28 C 12.873092 12.166501 9.906611 8.852501 8.463523 29 C 11.938597 11.099662 8.935359 7.939744 7.448292 30 C 10.575419 9.796382 7.606674 6.570281 6.119155 31 C 14.268188 13.502957 11.268647 10.247578 9.817560 32 H 1.080240 3.137377 4.463145 4.870844 5.412792 33 H 3.151287 1.079551 2.875824 4.062016 4.425286 34 H 5.110857 5.455462 4.160086 2.758307 2.217690 35 H 7.347015 6.895328 6.352689 5.385871 3.812648 36 H 5.942567 4.881502 2.756791 2.175434 2.211868 37 H 9.280275 9.329259 7.031052 5.733536 5.866031 38 H 11.216812 10.978791 8.584253 7.387181 7.378842 39 H 13.423960 12.994226 10.615632 9.476126 9.294972 40 H 12.359798 11.379307 9.330384 8.420102 7.827079 41 H 9.896444 8.990618 6.912725 5.949642 5.389532 42 H 4.146555 2.666689 1.086079 2.177713 2.915333 43 H 3.904356 3.175879 1.092818 2.119626 3.566958 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783461 2.388960 1.353516 0.000000 20 C 2.439584 2.728000 2.346449 1.338814 0.000000 21 C 2.639112 3.741096 4.073783 3.658366 2.644542 22 C 3.098234 4.146149 4.664323 4.598918 3.857676 23 C 4.748987 5.607461 6.339059 6.638856 6.124104 24 C 4.809738 5.543454 5.970035 6.148289 5.720223 25 C 6.041430 6.588724 6.822924 7.024697 6.759711 26 C 7.159073 7.707342 8.050841 8.348246 8.088510 27 C 8.344824 8.780614 8.989571 9.289139 9.132414 28 C 8.572106 8.888370 8.870302 9.091308 9.043652 29 C 7.673720 7.948144 7.781294 7.900328 7.884784 30 C 6.367154 6.747356 6.681019 6.777015 6.655180 31 C 9.927058 10.166318 10.062688 10.287574 10.315171 32 H 5.548454 6.176927 6.868077 6.524739 5.706283 33 H 5.513128 6.114015 6.002547 4.919937 3.920955 34 H 1.082049 2.112228 3.396746 3.865429 3.430127 35 H 3.309941 2.181273 1.088778 2.160784 3.326650 36 H 3.477917 4.394932 4.392611 3.714921 2.709141 37 H 5.579786 6.383605 7.202193 7.607356 7.135664 38 H 7.262950 7.902203 8.425202 8.775561 8.434715 39 H 9.230579 9.676680 9.956471 10.306293 10.140980 40 H 8.130890 8.300546 7.946750 7.990611 8.072693 41 H 5.774355 6.113979 5.892768 5.864469 5.764068 42 H 4.309027 5.251013 5.278469 4.281198 2.974665 43 H 4.676381 5.872921 6.294064 5.558645 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588826 2.539557 1.475933 0.000000 26 C 6.093766 4.721081 3.028431 2.508349 1.400610 27 C 7.279622 5.973842 4.409674 3.779568 2.421903 28 C 7.451626 6.309442 5.209144 4.270241 2.794439 29 C 6.492814 5.521960 4.950443 3.765419 2.422056 30 C 5.133149 4.137124 3.768396 2.486305 1.400057 31 C 8.829809 7.727400 6.620238 5.705447 4.229659 32 H 6.295730 7.319561 9.048608 9.454136 10.879498 33 H 5.003209 6.456369 8.792667 8.603396 9.779678 34 H 2.953764 3.063573 4.300264 4.664165 5.988395 35 H 4.922249 5.323853 6.752830 6.298451 6.962159 36 H 1.085130 2.130202 4.480235 3.914004 4.953071 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288239 4.840329 2.737482 2.738093 2.162735 39 H 8.220307 6.865139 5.070788 4.653168 3.404470 40 H 6.953884 6.157741 5.889761 4.632817 3.404746 41 H 4.484857 3.744496 4.035262 2.679132 2.147664 42 H 2.758846 4.154231 6.486012 6.219169 7.372845 43 H 3.082751 4.119798 6.095440 6.159440 7.451224 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913050 13.228262 13.598803 12.713549 11.341161 33 H 11.051005 12.175619 12.169931 11.034673 9.786574 34 H 6.961534 8.220295 8.621779 7.868329 6.543077 35 H 8.143726 8.961627 8.749773 7.670079 6.702756 36 H 6.254981 7.325195 7.327638 6.258572 4.970915 37 H 2.922605 4.252582 5.282383 5.303568 4.304187 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613330 9.735867 9.783613 8.717182 7.449129 43 H 8.517897 9.746564 10.031538 9.150176 7.832322 31 32 33 34 35 31 C 0.000000 32 H 15.006316 0.000000 33 H 13.458685 4.166948 0.000000 34 H 10.008240 5.504264 6.080743 0.000000 35 H 9.851738 7.882489 6.996959 4.191178 0.000000 36 H 8.645762 6.865467 4.864477 3.963289 5.177187 37 H 6.622013 9.745323 9.771009 5.005282 7.556421 38 H 4.582952 11.781793 11.257453 6.906006 8.587919 39 H 2.675669 14.045797 13.147888 9.025627 9.915860 40 H 2.676301 13.175486 11.220917 8.449491 7.757362 41 H 4.595918 10.706290 8.914805 6.106005 5.944790 42 H 11.092440 5.195674 2.573301 4.785176 6.271884 43 H 11.396455 4.810906 3.530622 4.754018 7.326715 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591364 2.279784 0.000000 39 H 8.313962 4.705985 2.453821 0.000000 40 H 6.590378 6.321157 4.956552 4.303159 0.000000 41 H 4.194457 4.776248 4.296245 4.955348 2.475365 42 H 2.491824 7.491425 8.824343 10.690006 8.997377 43 H 3.227441 6.971386 8.518649 10.596876 9.608853 41 42 43 41 H 0.000000 42 H 6.657410 0.000000 43 H 7.234821 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258429 0.0643666 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8535522123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8194047773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000018 0.000026 -0.000017 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3245 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2821 1255. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001374 -0.000000237 -0.000000061 2 9 -0.000000315 -0.000001694 0.000000034 3 9 -0.000001110 0.000001120 -0.000000014 4 8 0.000001064 0.000000664 -0.000000133 5 1 0.000001204 0.000000791 -0.000000107 6 7 0.000000141 0.000002019 0.000000024 7 7 0.000000604 0.000001367 -0.000000017 8 7 0.000000338 0.000001725 -0.000000201 9 7 0.000000094 -0.000000129 -0.000000010 10 7 -0.000000997 -0.000001986 0.000000075 11 6 0.000000813 0.000001708 -0.000000011 12 6 -0.000000178 0.000002180 -0.000000079 13 6 0.000000152 0.000001685 0.000000110 14 6 0.000000444 0.000001094 -0.000000001 15 6 -0.000000198 -0.000000078 0.000000262 16 6 0.000000020 -0.000000537 -0.000000073 17 6 -0.000000409 -0.000000991 -0.000000033 18 6 -0.000001202 -0.000000574 0.000000047 19 6 -0.000001788 -0.000000467 0.000000204 20 6 -0.000000967 0.000000678 0.000000118 21 6 -0.000000086 0.000000635 -0.000000086 22 6 0.000000413 0.000000142 -0.000000101 23 6 0.000001066 -0.000000700 -0.000000080 24 6 0.000000548 -0.000000672 -0.000000015 25 6 0.000000159 -0.000000921 -0.000000016 26 6 0.000000635 -0.000001243 -0.000000010 27 6 0.000000293 -0.000001540 -0.000000095 28 6 -0.000000424 -0.000001412 0.000000042 29 6 -0.000000852 -0.000001100 0.000000124 30 6 -0.000000616 -0.000000745 0.000000060 31 6 -0.000000763 -0.000001680 0.000000064 32 1 0.000001058 0.000001459 -0.000000075 33 1 -0.000000713 0.000002327 0.000000029 34 1 0.000000613 -0.000000659 -0.000000069 35 1 -0.000001601 -0.000001409 0.000000226 36 1 -0.000000358 0.000000866 0.000000043 37 1 0.000001637 -0.000001058 -0.000000145 38 1 0.000001191 -0.000001279 -0.000000132 39 1 0.000000653 -0.000001782 -0.000000072 40 1 -0.000001453 -0.000001027 0.000000150 41 1 -0.000000895 -0.000000531 0.000000111 42 1 -0.000000270 0.000001933 0.000000017 43 1 0.000000680 0.000002057 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002327 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000076 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 DE= 7.32D-11 DEPred=-2.97D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00220 0.00281 0.00997 0.01066 Eigenvalues --- 0.01194 0.01462 0.01516 0.01575 0.01792 Eigenvalues --- 0.01863 0.01880 0.01935 0.02007 0.02092 Eigenvalues --- 0.02100 0.02148 0.02152 0.02158 0.02186 Eigenvalues --- 0.02192 0.02212 0.02219 0.02245 0.02356 Eigenvalues --- 0.02428 0.02458 0.02479 0.02542 0.02623 Eigenvalues --- 0.02798 0.03301 0.04665 0.05088 0.05135 Eigenvalues --- 0.05459 0.05811 0.06408 0.06608 0.06714 Eigenvalues --- 0.07710 0.08245 0.09184 0.10091 0.12141 Eigenvalues --- 0.12986 0.15423 0.15851 0.15961 0.15985 Eigenvalues --- 0.15998 0.16004 0.16008 0.16066 0.16152 Eigenvalues --- 0.16624 0.17654 0.18290 0.20527 0.20932 Eigenvalues --- 0.21990 0.22300 0.22834 0.22985 0.23830 Eigenvalues --- 0.23958 0.24201 0.24504 0.24565 0.24980 Eigenvalues --- 0.25003 0.25274 0.25614 0.25983 0.27545 Eigenvalues --- 0.28987 0.30190 0.30574 0.31529 0.32070 Eigenvalues --- 0.32876 0.33309 0.34445 0.34792 0.34989 Eigenvalues --- 0.35077 0.35116 0.35281 0.35372 0.35409 Eigenvalues --- 0.35437 0.35548 0.35633 0.35747 0.35787 Eigenvalues --- 0.35981 0.36122 0.36534 0.40286 0.40938 Eigenvalues --- 0.41983 0.42552 0.44043 0.45826 0.46480 Eigenvalues --- 0.46709 0.47888 0.48387 0.48907 0.49797 Eigenvalues --- 0.50695 0.51223 0.52040 0.52677 0.53628 Eigenvalues --- 0.54955 0.56833 0.57001 0.58137 0.60368 Eigenvalues --- 0.64413 0.65954 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.34793888D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37877 0.62123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59883 -0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98043 -0.00000 -0.00001 0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 -0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 -0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 0.00000 -0.00000 2.99785 R26 2.54545 0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 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D90 0.02182 -0.00000 -0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.707883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726263 5.241554 7.313089 2 9 0 -1.081841 8.017240 3.886855 3 9 0 3.941695 9.708341 4.064353 4 8 0 3.113897 5.632914 4.849575 5 1 0 3.282467 5.418423 3.910380 6 7 0 5.207414 7.486109 0.927557 7 7 0 4.350353 6.048692 2.434521 8 7 0 4.957699 7.084128 3.062210 9 7 0 2.066884 7.504833 8.473770 10 7 0 -0.539522 9.410691 15.374365 11 6 0 4.524206 6.338769 1.157616 12 6 0 5.457634 7.928339 2.149254 13 6 0 4.960714 7.154497 4.513442 14 6 0 3.562377 6.916835 5.053811 15 6 0 2.450022 8.030577 4.955228 16 6 0 1.092108 7.559638 4.616757 17 6 0 0.152616 8.435611 4.211275 18 6 0 0.395098 9.854228 4.354259 19 6 0 1.684777 10.264462 4.333364 20 6 0 2.693091 9.394721 4.472206 21 6 0 3.118970 7.538262 6.306814 22 6 0 2.337692 6.872023 7.368988 23 6 0 1.066162 5.465770 8.879137 24 6 0 1.345607 6.720374 9.345927 25 6 0 0.942364 7.281870 10.649958 26 6 0 0.409173 6.470511 11.659469 27 6 0 0.024299 7.012875 12.874910 28 6 0 0.175015 8.386307 13.099505 29 6 0 0.713223 9.206759 12.102077 30 6 0 1.092489 8.653115 10.889352 31 6 0 -0.220065 8.952813 14.357615 32 1 0 4.145213 5.699405 0.373717 33 1 0 5.983058 8.833393 2.414280 34 1 0 0.855987 6.508004 4.712378 35 1 0 -0.443532 10.491763 4.629370 36 1 0 3.764692 8.310614 6.711810 37 1 0 0.507939 4.673839 9.356467 38 1 0 0.300798 5.402552 11.506685 39 1 0 -0.386237 6.377444 13.651166 40 1 0 0.830603 10.269938 12.278224 41 1 0 1.509655 9.282283 10.112385 42 1 0 5.360196 8.120771 4.807205 43 1 0 5.603748 6.364711 4.909671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227711 0.000000 3 F 5.951017 5.303513 0.000000 4 O 2.854398 4.920982 4.232131 0.000000 5 H 3.745861 5.079527 4.343005 0.978013 0.000000 6 N 7.611272 6.970960 4.047203 4.816573 4.108282 7 N 5.598012 5.957617 4.026958 2.744846 1.927636 8 N 5.648649 6.166587 2.987147 2.949628 2.510054 9 N 2.566249 5.587201 5.273834 4.211307 5.162875 10 N 9.354126 11.584416 12.169071 11.763940 12.726695 11 C 6.849979 6.457072 4.488035 4.014694 3.157003 12 C 6.914270 6.766971 3.022264 4.248978 3.759335 13 C 4.686047 6.135912 2.786073 2.416388 2.488805 14 C 3.358900 4.913394 2.985870 1.375245 1.905524 15 C 3.723168 3.689939 2.415293 2.490117 2.933943 16 C 3.611906 2.338421 3.611402 2.802517 3.143477 17 C 4.722247 1.343193 3.999819 4.126951 4.357744 18 C 5.639453 2.402986 3.561416 5.045464 5.311337 19 C 5.840384 3.592152 2.339939 4.874433 5.120120 20 C 5.123882 4.060813 1.350450 3.804035 4.058813 21 C 2.868290 4.871595 3.227189 2.398733 3.203645 22 C 1.742239 5.012982 4.640920 2.912958 3.868788 23 C 1.714210 6.003899 7.032087 4.523111 5.440845 24 C 2.542487 6.113578 6.600200 4.952434 5.915376 25 C 3.988995 7.097727 7.632427 6.409294 7.373630 26 C 4.704900 8.064057 8.980426 7.375077 8.331332 27 C 6.080142 9.111390 10.011866 8.709530 9.670612 28 C 6.765978 9.305311 9.877734 9.180389 10.144191 29 C 6.299485 8.492766 8.676384 8.434121 9.383838 30 C 4.982979 7.359824 7.470749 7.048873 7.997830 31 C 8.196767 10.547737 11.128446 10.608480 11.571705 32 H 7.363140 6.710931 5.452869 4.593620 3.651201 33 H 7.417542 7.262739 2.766845 4.940224 4.603643 34 H 3.020757 2.591228 4.492626 2.425441 2.778163 35 H 6.282917 2.661209 4.490347 6.025961 6.335519 36 H 3.733076 5.617412 2.999000 3.325888 4.055283 37 H 2.445814 6.604724 8.071143 5.293667 6.157294 38 H 4.432169 8.173744 9.337251 7.230747 8.160542 39 H 6.776735 9.925450 11.033262 9.501225 10.452848 40 H 7.123161 8.896469 8.801248 9.049876 9.978459 41 H 4.920414 6.861007 6.532614 6.602171 7.519119 42 H 5.270181 6.508272 2.254851 3.352176 3.524761 43 H 4.698168 6.962335 3.828426 2.595861 2.698590 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173654 6.618694 6.149699 0.000000 10 N 15.666575 14.235642 13.682891 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401104 12 C 1.323149 2.200119 1.340192 7.188605 14.596808 13 C 3.609627 2.432542 1.452941 4.917437 12.381545 14 C 4.478415 2.869714 2.437497 3.778672 11.382387 15 C 4.911394 3.727344 3.281422 3.578176 10.927054 16 C 5.527328 4.202532 4.193510 3.978660 11.036972 17 C 6.102077 5.145409 5.122078 4.764414 11.226951 18 C 6.364642 5.814770 5.491829 5.028409 11.068558 19 C 5.632738 5.337005 4.737339 4.990443 11.295138 20 C 4.746489 4.253774 3.529218 4.469489 11.371329 21 C 5.770678 4.327791 3.756943 2.409087 9.955453 22 C 7.078449 5.392369 5.045569 1.301664 8.877458 23 C 9.190178 7.256638 7.183300 2.307281 7.767149 24 C 9.293485 7.566188 7.257040 1.377053 6.865390 25 C 10.618731 8.979339 8.586964 2.459685 5.389610 26 C 11.799513 10.040443 9.745691 3.737179 4.831680 27 C 13.031803 11.342228 10.983288 4.876906 3.509229 28 C 13.201959 11.689302 11.194510 5.074799 2.595171 29 C 12.166688 10.801100 10.209817 4.230078 3.509819 30 C 10.841212 9.427665 8.869370 2.846583 4.832466 31 C 14.559369 13.095145 12.565326 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147441 33 H 2.151080 3.228111 2.128638 7.336137 14.520369 34 H 5.849485 4.196450 4.458589 4.075293 11.137819 35 H 7.393955 6.894895 6.575810 5.477531 10.799669 36 H 6.018209 4.873858 4.030771 2.576109 9.735312 37 H 10.051888 8.035403 8.076356 3.350222 7.729815 38 H 11.846267 9.955931 9.788953 4.091114 5.632962 39 H 13.943038 12.180168 11.882048 5.839027 3.491919 40 H 12.479737 11.274132 10.588543 4.862928 3.493084 41 H 10.062840 8.802005 8.150207 2.480906 5.648367 42 H 3.934185 3.308009 2.069213 4.966788 12.171090 43 H 4.155942 2.792353 2.085199 5.148989 12.511098 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054580 3.612699 1.517837 0.000000 15 C 4.646107 4.114569 2.695601 1.577173 0.000000 16 C 5.023493 5.028154 3.891134 2.589679 1.476575 17 C 5.729955 5.714234 4.985014 3.826620 2.448590 18 C 6.294960 5.848109 5.306481 4.375992 2.812398 19 C 5.792996 4.945933 4.520628 3.905257 2.441835 20 C 4.866039 3.897317 3.187855 2.689581 1.467407 21 C 5.470623 4.786106 2.599130 1.467241 1.586396 22 C 6.606539 6.172152 3.887695 2.619524 2.679758 23 C 8.505416 8.404797 6.089222 4.792682 4.887778 24 C 8.791903 8.376160 6.050650 4.834762 4.713237 25 C 10.189386 9.647152 7.336224 6.189877 5.938312 26 C 11.280061 10.865377 8.500004 7.333254 7.179535 27 C 12.569749 12.058147 9.710942 8.584685 8.345132 28 C 12.873096 12.166503 9.906601 8.852500 8.463537 29 C 11.938601 11.099661 8.935342 7.939741 7.448311 30 C 10.575423 9.796382 7.606658 6.570278 6.119173 31 C 14.268193 13.502958 11.268635 10.247577 9.817575 32 H 1.080240 3.137377 4.463145 4.870844 5.412788 33 H 3.151286 1.079551 2.875824 4.062021 4.425299 34 H 5.110852 5.455466 4.160085 2.758308 2.217690 35 H 7.347031 6.895352 6.352689 5.385867 3.812647 36 H 5.942567 4.881506 2.756791 2.175434 2.211868 37 H 9.280277 9.329264 7.031056 5.733538 5.866027 38 H 11.216814 10.978801 8.584263 7.387187 7.378839 39 H 13.423962 12.994233 10.615635 9.476129 9.294975 40 H 12.359803 11.379303 9.330360 8.420097 7.827103 41 H 9.896449 8.990615 6.912702 5.949638 5.389558 42 H 4.146555 2.666689 1.086079 2.177712 2.915332 43 H 3.904357 3.175876 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741093 4.073776 3.658358 2.644542 22 C 3.098237 4.146146 4.664313 4.598909 3.857676 23 C 4.748983 5.607447 6.339039 6.638840 6.124100 24 C 4.809748 5.543458 5.970030 6.148283 5.720227 25 C 6.041447 6.588737 6.822928 7.024699 6.759719 26 C 7.159077 7.707337 8.050828 8.348236 8.088513 27 C 8.344834 8.780617 8.989565 9.289135 9.132419 28 C 8.572132 8.888395 8.870318 9.091319 9.043666 29 C 7.673759 7.948189 7.781330 7.900352 7.884805 30 C 6.367192 6.747398 6.681053 6.777037 6.655199 31 C 9.927086 10.166347 10.062708 10.287588 10.315186 32 H 5.548451 6.176934 6.868089 6.524745 5.706280 33 H 5.513143 6.114039 6.002576 4.919965 3.920973 34 H 1.082049 2.112228 3.396746 3.865427 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477918 4.394928 4.392603 3.714912 2.709141 37 H 5.579779 6.383587 7.202169 7.607337 7.135658 38 H 7.262940 7.902178 8.425171 8.775540 8.434712 39 H 9.230581 9.676671 9.956455 10.306282 10.140983 40 H 8.130940 8.300608 7.946804 7.990648 8.072719 41 H 5.774407 6.114043 5.892824 5.864506 5.764095 42 H 4.309027 5.251014 5.278470 4.281197 2.974664 43 H 4.676382 5.872923 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093768 4.721083 3.028429 2.508349 1.400610 27 C 7.279623 5.973844 4.409673 3.779568 2.421903 28 C 7.451624 6.309442 5.209145 4.270242 2.794439 29 C 6.492810 5.521959 4.950445 3.765419 2.422056 30 C 5.133145 4.137122 3.768398 2.486305 1.400057 31 C 8.829808 7.727400 6.620239 5.705447 4.229659 32 H 6.295730 7.319562 9.048609 9.454138 10.879502 33 H 5.003217 6.456376 8.792675 8.603402 9.779683 34 H 2.953769 3.063583 4.300269 4.664184 5.988421 35 H 4.922236 5.323837 6.752800 6.298436 6.962154 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288244 4.840332 2.737478 2.738093 2.162735 39 H 8.220310 6.865141 5.070786 4.653168 3.404471 40 H 6.953878 6.157739 5.889764 4.632817 3.404746 41 H 4.484850 3.744493 4.035265 2.679132 2.147664 42 H 2.758847 4.154231 6.486015 6.219166 7.372839 43 H 3.082750 4.119796 6.095444 6.159434 7.451213 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913052 13.228264 13.598809 12.713557 11.341169 33 H 11.051015 12.175626 12.169933 11.034671 9.786573 34 H 6.961546 8.220313 8.621813 7.868375 6.543122 35 H 8.143701 8.961610 8.749784 7.670115 6.702787 36 H 6.254984 7.325195 7.327630 6.258556 4.970899 37 H 2.922602 4.252581 5.282385 5.303572 4.304192 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613333 9.735867 9.783601 8.717161 7.449109 43 H 8.517897 9.746558 10.031519 9.150146 7.832294 31 32 33 34 35 31 C 0.000000 32 H 15.006323 0.000000 33 H 13.458686 4.166948 0.000000 34 H 10.008276 5.504254 6.080752 0.000000 35 H 9.851754 7.882504 6.996990 4.191179 0.000000 36 H 8.645753 6.865467 4.864484 3.963294 5.177173 37 H 6.622015 9.745324 9.771017 5.005283 7.556386 38 H 4.582952 11.781792 11.257468 6.906002 8.587872 39 H 2.675669 14.045798 13.147898 9.025636 9.915831 40 H 2.676301 13.175497 11.220911 8.449546 7.757422 41 H 4.595917 10.706300 8.914800 6.106062 5.944849 42 H 11.092427 5.195673 2.573301 4.785176 6.271881 43 H 11.396434 4.810909 3.530616 4.754018 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591374 2.279774 0.000000 39 H 8.313966 4.705982 2.453820 0.000000 40 H 6.590357 6.321163 4.956552 4.303159 0.000000 41 H 4.194431 4.776254 4.296245 4.955348 2.475365 42 H 2.491825 7.491429 8.824356 10.690011 8.997347 43 H 3.227440 6.971392 8.518663 10.596878 9.608813 41 42 43 41 H 0.000000 42 H 6.657380 0.000000 43 H 7.234781 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258424 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8531697329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8190223088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000010 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2480. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2233 211. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001302 -0.000000290 -0.000000117 2 9 -0.000000163 -0.000001656 0.000000040 3 9 -0.000001170 0.000001171 0.000000083 4 8 0.000001141 0.000000678 -0.000000109 5 1 0.000001234 0.000000794 -0.000000092 6 7 0.000000065 0.000001994 0.000000076 7 7 0.000000823 0.000001411 -0.000000163 8 7 0.000000259 0.000001802 0.000000063 9 7 0.000000044 -0.000000131 -0.000000037 10 7 -0.000001022 -0.000001941 0.000000118 11 6 0.000000687 0.000001640 -0.000000069 12 6 -0.000000155 0.000002126 -0.000000149 13 6 0.000000300 0.000001735 -0.000000016 14 6 0.000000237 0.000000576 -0.000000010 15 6 -0.000000165 0.000000475 0.000000021 16 6 0.000000004 -0.000000486 0.000000004 17 6 -0.000000635 -0.000001059 0.000000031 18 6 -0.000001236 -0.000000861 0.000000153 19 6 -0.000001397 -0.000000175 0.000000114 20 6 -0.000001188 0.000000449 0.000000075 21 6 0.000000081 0.000000617 -0.000000031 22 6 0.000000396 0.000000075 -0.000000013 23 6 0.000001261 -0.000000714 -0.000000126 24 6 0.000000445 -0.000000605 -0.000000020 25 6 0.000000193 -0.000000860 -0.000000024 26 6 0.000000617 -0.000001213 -0.000000075 27 6 0.000000328 -0.000001473 0.000000003 28 6 -0.000000444 -0.000001455 0.000000045 29 6 -0.000000902 -0.000001089 0.000000091 30 6 -0.000000570 -0.000000824 0.000000076 31 6 -0.000000741 -0.000001749 0.000000034 32 1 0.000001054 0.000001454 -0.000000086 33 1 -0.000000707 0.000002380 0.000000083 34 1 0.000000600 -0.000000661 -0.000000048 35 1 -0.000001671 -0.000001345 0.000000144 36 1 -0.000000412 0.000000913 0.000000064 37 1 0.000001653 -0.000001051 -0.000000146 38 1 0.000001237 -0.000001287 -0.000000104 39 1 0.000000699 -0.000001774 -0.000000063 40 1 -0.000001510 -0.000001028 0.000000139 41 1 -0.000000958 -0.000000532 0.000000084 42 1 -0.000000303 0.000001931 0.000000030 43 1 0.000000685 0.000002038 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000024 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 36 DE= -6.28D-11 DEPred=-4.71D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00234 0.00278 0.00985 0.01074 Eigenvalues --- 0.01218 0.01439 0.01497 0.01565 0.01791 Eigenvalues --- 0.01864 0.01880 0.01927 0.02000 0.02087 Eigenvalues --- 0.02099 0.02126 0.02151 0.02158 0.02186 Eigenvalues --- 0.02191 0.02212 0.02218 0.02239 0.02351 Eigenvalues --- 0.02443 0.02459 0.02477 0.02540 0.02625 Eigenvalues --- 0.02830 0.03304 0.04297 0.05127 0.05175 Eigenvalues --- 0.05441 0.05782 0.06433 0.06606 0.06697 Eigenvalues --- 0.07741 0.08242 0.09147 0.10190 0.12212 Eigenvalues --- 0.12947 0.15168 0.15838 0.15955 0.15972 Eigenvalues --- 0.15991 0.15997 0.16004 0.16011 0.16139 Eigenvalues --- 0.16645 0.17640 0.18238 0.20554 0.20959 Eigenvalues --- 0.21985 0.22289 0.22766 0.22980 0.23840 Eigenvalues --- 0.23940 0.24221 0.24356 0.24558 0.24960 Eigenvalues --- 0.24999 0.25286 0.25572 0.25987 0.27225 Eigenvalues --- 0.29046 0.29974 0.30404 0.31570 0.32338 Eigenvalues --- 0.32917 0.33360 0.34384 0.34745 0.34995 Eigenvalues --- 0.35052 0.35128 0.35277 0.35379 0.35411 Eigenvalues --- 0.35438 0.35539 0.35644 0.35743 0.35774 Eigenvalues --- 0.35981 0.36126 0.36610 0.40142 0.41043 Eigenvalues --- 0.41985 0.42556 0.43748 0.45828 0.46233 Eigenvalues --- 0.46693 0.47881 0.48423 0.48672 0.49648 Eigenvalues --- 0.50262 0.51225 0.52003 0.52713 0.53631 Eigenvalues --- 0.54918 0.56682 0.56984 0.58095 0.60479 Eigenvalues --- 0.64413 0.66245 1.28527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.35810710D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65147899D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 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2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11312 -0.00000 0.00000 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3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.049159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726265 5.241555 7.313089 2 9 0 -1.081844 8.017237 3.886858 3 9 0 3.941692 9.708340 4.064346 4 8 0 3.113898 5.632914 4.849576 5 1 0 3.282465 5.418424 3.910381 6 7 0 5.207421 7.486107 0.927557 7 7 0 4.350347 6.048697 2.434520 8 7 0 4.957700 7.084129 3.062210 9 7 0 2.066883 7.504834 8.473770 10 7 0 -0.539521 9.410690 15.374366 11 6 0 4.524205 6.338772 1.157615 12 6 0 5.457643 7.928336 2.149255 13 6 0 4.960713 7.154498 4.513443 14 6 0 3.562376 6.916835 5.053811 15 6 0 2.450020 8.030576 4.955227 16 6 0 1.092107 7.559637 4.616758 17 6 0 0.152614 8.435609 4.211276 18 6 0 0.395095 9.854226 4.354259 19 6 0 1.684774 10.264460 4.333361 20 6 0 2.693088 9.394720 4.472202 21 6 0 3.118969 7.538264 6.306813 22 6 0 2.337692 6.872024 7.368988 23 6 0 1.066164 5.465770 8.879138 24 6 0 1.345607 6.720375 9.345927 25 6 0 0.942364 7.281870 10.649958 26 6 0 0.409169 6.470512 11.659468 27 6 0 0.024296 7.012875 12.874909 28 6 0 0.175015 8.386307 13.099506 29 6 0 0.713226 9.206758 12.102079 30 6 0 1.092492 8.653115 10.889354 31 6 0 -0.220064 8.952812 14.357616 32 1 0 4.145209 5.699410 0.373716 33 1 0 5.983071 8.833387 2.414282 34 1 0 0.855986 6.508002 4.712380 35 1 0 -0.443535 10.491761 4.629370 36 1 0 3.764691 8.310616 6.711809 37 1 0 0.507943 4.673839 9.356468 38 1 0 0.300792 5.402554 11.506682 39 1 0 -0.386243 6.377445 13.651164 40 1 0 0.830609 10.269937 12.278228 41 1 0 1.509661 9.282283 10.112388 42 1 0 5.360195 8.120772 4.807206 43 1 0 5.603748 6.364713 4.909672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227710 0.000000 3 F 5.951018 5.303512 0.000000 4 O 2.854397 4.920983 4.232130 0.000000 5 H 3.745860 5.079525 4.343002 0.978013 0.000000 6 N 7.611273 6.970970 4.047200 4.816575 4.108285 7 N 5.598010 5.957612 4.026949 2.744846 1.927636 8 N 5.648648 6.166589 2.987144 2.949629 2.510055 9 N 2.566249 5.587199 5.273838 4.211307 5.162874 10 N 9.354126 11.584415 12.169077 11.763939 12.726694 11 C 6.849979 6.457073 4.488027 4.014695 3.157004 12 C 6.914272 6.766982 3.022266 4.248981 3.759338 13 C 4.686046 6.135913 2.786072 2.416388 2.488806 14 C 3.358900 4.913394 2.985870 1.375245 1.905524 15 C 3.723168 3.689939 2.415293 2.490117 2.933941 16 C 3.611906 2.338421 3.611401 2.802518 3.143475 17 C 4.722246 1.343193 3.999818 4.126952 4.357742 18 C 5.639453 2.402986 3.561416 5.045464 5.311335 19 C 5.840384 3.592151 2.339939 4.874433 5.120117 20 C 5.123882 4.060813 1.350450 3.804034 4.058810 21 C 2.868290 4.871594 3.227191 2.398734 3.203645 22 C 1.742239 5.012980 4.640923 2.912958 3.868787 23 C 1.714210 6.003897 7.032090 4.523110 5.440844 24 C 2.542487 6.113576 6.600204 4.952433 5.915375 25 C 3.988995 7.097725 7.632432 6.409294 7.373629 26 C 4.704900 8.064052 8.980430 7.375076 8.331330 27 C 6.080141 9.111386 10.011871 8.709530 9.670611 28 C 6.765978 9.305309 9.877740 9.180389 10.144190 29 C 6.299485 8.492767 8.676390 8.434121 9.383837 30 C 4.982979 7.359825 7.470755 7.048873 7.997829 31 C 8.196767 10.547736 11.128452 10.608480 11.571704 32 H 7.363139 6.710929 5.452860 4.593621 3.651202 33 H 7.417545 7.262755 2.766855 4.940227 4.603646 34 H 3.020756 2.591228 4.492626 2.425442 2.778162 35 H 6.282917 2.661209 4.490347 6.025962 6.335517 36 H 3.733076 5.617412 2.999003 3.325888 4.055283 37 H 2.445814 6.604723 8.071146 5.293666 6.157292 38 H 4.432169 8.173737 9.337255 7.230746 8.160541 39 H 6.776735 9.925445 11.033266 9.501224 10.452847 40 H 7.123161 8.896472 8.801255 9.049876 9.978459 41 H 4.920415 6.861010 6.532620 6.602171 7.519119 42 H 5.270180 6.508274 2.254853 3.352176 3.524762 43 H 4.698166 6.962336 3.828426 2.595860 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618692 6.149699 0.000000 10 N 15.666578 14.235639 13.682892 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401104 12 C 1.323149 2.200119 1.340192 7.188608 14.596812 13 C 3.609627 2.432542 1.452941 4.917436 12.381545 14 C 4.478417 2.869712 2.437497 3.778672 11.382387 15 C 4.911398 3.727338 3.281422 3.578176 10.927056 16 C 5.527334 4.202527 4.193511 3.978660 11.036972 17 C 6.102085 5.145404 5.122080 4.764412 11.226951 18 C 6.364649 5.814764 5.491829 5.028408 11.068559 19 C 5.632743 5.336997 4.737338 4.990444 11.295141 20 C 4.746492 4.253766 3.529217 4.469490 11.371333 21 C 5.770680 4.327789 3.756943 2.409087 9.955453 22 C 7.078452 5.392367 5.045569 1.301664 8.877458 23 C 9.190180 7.256636 7.183299 2.307281 7.767149 24 C 9.293488 7.566185 7.257040 1.377053 6.865390 25 C 10.618734 8.979336 8.586964 2.459685 5.389610 26 C 11.799515 10.040441 9.745691 3.737179 4.831680 27 C 13.031806 11.342226 10.983288 4.876906 3.509229 28 C 13.201962 11.689300 11.194510 5.074800 2.595171 29 C 12.166691 10.801097 10.209816 4.230078 3.509819 30 C 10.841215 9.427663 8.869370 2.846582 4.832466 31 C 14.559372 13.095142 12.565326 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147440 33 H 2.151080 3.228111 2.128638 7.336142 14.520375 34 H 5.849492 4.196446 4.458591 4.075291 11.137818 35 H 7.393963 6.894889 6.575810 5.477530 10.799670 36 H 6.018210 4.873856 4.030771 2.576110 9.735312 37 H 10.051890 8.035401 8.076356 3.350222 7.729815 38 H 11.846269 9.955929 9.788953 4.091115 5.632962 39 H 13.943041 12.180167 11.882048 5.839028 3.491918 40 H 12.479740 11.274130 10.588542 4.862928 3.493084 41 H 10.062843 8.802002 8.150207 2.480905 5.648367 42 H 3.934185 3.308009 2.069213 4.966787 12.171090 43 H 4.155940 2.792356 2.085199 5.148988 12.511097 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612702 1.517837 0.000000 15 C 4.646106 4.114574 2.695601 1.577173 0.000000 16 C 5.023493 5.028162 3.891135 2.589680 1.476575 17 C 5.729955 5.714244 4.985015 3.826620 2.448590 18 C 6.294959 5.848118 5.306481 4.375992 2.812398 19 C 5.792992 4.945941 4.520627 3.905257 2.441835 20 C 4.866035 3.897323 3.187855 2.689580 1.467407 21 C 5.470622 4.786109 2.599130 1.467241 1.586396 22 C 6.606538 6.172155 3.887695 2.619523 2.679758 23 C 8.505416 8.404799 6.089221 4.792681 4.887778 24 C 8.791903 8.376162 6.050650 4.834762 4.713238 25 C 10.189386 9.647155 7.336224 6.189877 5.938312 26 C 11.280061 10.865380 8.500004 7.333254 7.179535 27 C 12.569749 12.058150 9.710942 8.584685 8.345132 28 C 12.873096 12.166506 9.906601 8.852500 8.463538 29 C 11.938601 11.099665 8.935342 7.939741 7.448313 30 C 10.575423 9.796386 7.606657 6.570278 6.119175 31 C 14.268192 13.502962 11.268635 10.247577 9.817576 32 H 1.080240 3.137377 4.463145 4.870843 5.412785 33 H 3.151286 1.079551 2.875824 4.062026 4.425309 34 H 5.110853 5.455474 4.160086 2.758308 2.217690 35 H 7.347030 6.895362 6.352689 5.385867 3.812646 36 H 5.942567 4.881508 2.756791 2.175434 2.211868 37 H 9.280277 9.329266 7.031055 5.733537 5.866027 38 H 11.216814 10.978804 8.584264 7.387187 7.378839 39 H 13.423962 12.994236 10.615635 9.476129 9.294975 40 H 12.359803 11.379307 9.330359 8.420097 7.827105 41 H 9.896449 8.990619 6.912700 5.949638 5.389561 42 H 4.146555 2.666689 1.086079 2.177713 2.915332 43 H 3.904359 3.175873 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741092 4.073775 3.658357 2.644542 22 C 3.098236 4.146144 4.664312 4.598908 3.857677 23 C 4.748983 5.607447 6.339039 6.638840 6.124101 24 C 4.809747 5.543456 5.970029 6.148284 5.720229 25 C 6.041447 6.588736 6.822928 7.024700 6.759722 26 C 7.159075 7.707333 8.050826 8.348237 8.088514 27 C 8.344833 8.780614 8.989563 9.289136 9.132422 28 C 8.572132 8.888395 8.870319 9.091322 9.043669 29 C 7.673760 7.948191 7.781333 7.900356 7.884809 30 C 6.367193 6.747400 6.681055 6.777041 6.655203 31 C 9.927086 10.166347 10.062709 10.287591 10.315190 32 H 5.548449 6.176930 6.868084 6.524738 5.706274 33 H 5.513155 6.114054 6.002592 4.919979 3.920985 34 H 1.082050 2.112228 3.396746 3.865426 3.430127 35 H 3.309941 2.181274 1.088777 2.160784 3.326651 36 H 3.477918 4.394928 4.392602 3.714912 2.709142 37 H 5.579779 6.383587 7.202169 7.607338 7.135659 38 H 7.262937 7.902173 8.425167 8.775539 8.434713 39 H 9.230579 9.676668 9.956452 10.306283 10.140985 40 H 8.130943 8.300611 7.946809 7.990653 8.072724 41 H 5.774410 6.114046 5.892829 5.864512 5.764099 42 H 4.309028 5.251015 5.278470 4.281197 2.974665 43 H 4.676382 5.872924 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721083 3.028429 2.508349 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209145 4.270242 2.794439 29 C 6.492810 5.521959 4.950446 3.765419 2.422056 30 C 5.133145 4.137122 3.768399 2.486305 1.400057 31 C 8.829808 7.727400 6.620239 5.705447 4.229659 32 H 6.295728 7.319561 9.048608 9.454138 10.879501 33 H 5.003222 6.456381 8.792678 8.603407 9.779688 34 H 2.953769 3.063582 4.300267 4.664182 5.988419 35 H 4.922235 5.323835 6.752800 6.298435 6.962154 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288244 4.840333 2.737477 2.738093 2.162735 39 H 8.220310 6.865141 5.070786 4.653168 3.404471 40 H 6.953878 6.157739 5.889764 4.632817 3.404746 41 H 4.484850 3.744493 4.035266 2.679132 2.147664 42 H 2.758847 4.154230 6.486014 6.219166 7.372838 43 H 3.082750 4.119796 6.095443 6.159433 7.451212 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913051 13.228263 13.598808 12.713556 11.341168 33 H 11.051019 12.175632 12.169939 11.034677 9.786578 34 H 6.961543 8.220310 8.621812 7.868375 6.543122 35 H 8.143698 8.961608 8.749784 7.670117 6.702790 36 H 6.254985 7.325196 7.327631 6.258556 4.970899 37 H 2.922601 4.252580 5.282385 5.303573 4.304193 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613333 9.735867 9.783601 8.717160 7.449108 43 H 8.517897 9.746558 10.031518 9.150145 7.832292 31 32 33 34 35 31 C 0.000000 32 H 15.006322 0.000000 33 H 13.458692 4.166948 0.000000 34 H 10.008275 5.504254 6.080762 0.000000 35 H 9.851754 7.882499 6.997006 4.191179 0.000000 36 H 8.645753 6.865465 4.864488 3.963293 5.177171 37 H 6.622016 9.745324 9.771020 5.005282 7.556387 38 H 4.582952 11.781791 11.257472 6.905998 8.587868 39 H 2.675669 14.045797 13.147903 9.025633 9.915828 40 H 2.676301 13.175496 11.220917 8.449548 7.757426 41 H 4.595917 10.706299 8.914806 6.106064 5.944854 42 H 11.092426 5.195673 2.573301 4.785177 6.271881 43 H 11.396433 4.810911 3.530611 4.754018 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591376 2.279772 0.000000 39 H 8.313967 4.705981 2.453820 0.000000 40 H 6.590356 6.321164 4.956552 4.303159 0.000000 41 H 4.194429 4.776255 4.296245 4.955347 2.475365 42 H 2.491824 7.491428 8.824356 10.690011 8.997346 43 H 3.227440 6.971390 8.518664 10.596878 9.608810 41 42 43 41 H 0.000000 42 H 6.657378 0.000000 43 H 7.234779 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258424 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8531507089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8190032860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000005 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1768 1275. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001253 -0.000000310 -0.000000121 2 9 -0.000000194 -0.000001663 0.000000038 3 9 -0.000001178 0.000001150 0.000000127 4 8 0.000001120 0.000000689 -0.000000131 5 1 0.000001230 0.000000778 -0.000000082 6 7 -0.000000024 0.000002090 0.000000013 7 7 0.000001029 0.000001304 -0.000000137 8 7 0.000000291 0.000001838 -0.000000002 9 7 0.000000072 -0.000000144 0.000000013 10 7 -0.000000995 -0.000001957 0.000000047 11 6 0.000000697 0.000001630 -0.000000014 12 6 -0.000000271 0.000002123 -0.000000101 13 6 0.000000250 0.000001743 -0.000000017 14 6 0.000000273 0.000000641 -0.000000057 15 6 -0.000000152 0.000000432 0.000000035 16 6 -0.000000017 -0.000000482 0.000000025 17 6 -0.000000571 -0.000001067 -0.000000007 18 6 -0.000001271 -0.000000802 0.000000075 19 6 -0.000001450 -0.000000221 0.000000150 20 6 -0.000001125 0.000000459 0.000000108 21 6 0.000000061 0.000000616 -0.000000013 22 6 0.000000412 0.000000089 -0.000000010 23 6 0.000001244 -0.000000696 -0.000000131 24 6 0.000000465 -0.000000591 -0.000000014 25 6 0.000000186 -0.000000856 -0.000000023 26 6 0.000000678 -0.000001233 -0.000000102 27 6 0.000000331 -0.000001600 -0.000000007 28 6 -0.000000412 -0.000001477 -0.000000061 29 6 -0.000000878 -0.000000993 0.000000013 30 6 -0.000000604 -0.000000874 0.000000029 31 6 -0.000000833 -0.000001649 0.000000302 32 1 0.000001077 0.000001435 -0.000000091 33 1 -0.000000745 0.000002394 0.000000084 34 1 0.000000616 -0.000000634 -0.000000069 35 1 -0.000001645 -0.000001361 0.000000183 36 1 -0.000000407 0.000000901 0.000000048 37 1 0.000001646 -0.000001048 -0.000000162 38 1 0.000001235 -0.000001265 -0.000000092 39 1 0.000000692 -0.000001777 -0.000000043 40 1 -0.000001509 -0.000001019 0.000000150 41 1 -0.000000961 -0.000000528 0.000000091 42 1 -0.000000315 0.000001907 0.000000019 43 1 0.000000700 0.000002030 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000891 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 0.000000055 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 37 DE= 1.36D-12 DEPred=-1.05D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00188 0.00340 0.00984 0.01077 Eigenvalues --- 0.01211 0.01459 0.01492 0.01573 0.01791 Eigenvalues --- 0.01863 0.01880 0.01932 0.02008 0.02092 Eigenvalues --- 0.02099 0.02149 0.02152 0.02158 0.02186 Eigenvalues --- 0.02191 0.02212 0.02219 0.02241 0.02355 Eigenvalues --- 0.02437 0.02459 0.02483 0.02538 0.02620 Eigenvalues --- 0.02798 0.03310 0.04368 0.05111 0.05181 Eigenvalues --- 0.05455 0.05803 0.06456 0.06617 0.06705 Eigenvalues --- 0.07794 0.08249 0.09137 0.10163 0.12218 Eigenvalues --- 0.12945 0.15253 0.15837 0.15948 0.15964 Eigenvalues --- 0.15996 0.15998 0.16004 0.16012 0.16138 Eigenvalues --- 0.16624 0.17653 0.18286 0.20597 0.20959 Eigenvalues --- 0.21993 0.22381 0.22793 0.22964 0.23842 Eigenvalues --- 0.23955 0.24217 0.24422 0.24579 0.24950 Eigenvalues --- 0.25002 0.25303 0.25526 0.25991 0.27390 Eigenvalues --- 0.29095 0.29985 0.30465 0.31529 0.32214 Eigenvalues --- 0.32982 0.33290 0.34349 0.34778 0.34990 Eigenvalues --- 0.35066 0.35120 0.35275 0.35372 0.35399 Eigenvalues --- 0.35431 0.35535 0.35618 0.35742 0.35787 Eigenvalues --- 0.35982 0.36145 0.36356 0.40097 0.41031 Eigenvalues --- 0.41972 0.42555 0.44009 0.45826 0.46298 Eigenvalues --- 0.46683 0.47874 0.48375 0.48644 0.49714 Eigenvalues --- 0.50340 0.51235 0.51982 0.52654 0.53658 Eigenvalues --- 0.55033 0.56749 0.57031 0.58047 0.60552 Eigenvalues --- 0.64412 0.66014 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.62779847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72082530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98043 R22 2.77268 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99786 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 -0.00000 0.00000 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2.10257 A63 2.07307 -0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A65 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A66 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A67 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A68 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A69 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A70 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A71 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A72 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A73 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08001 -0.00000 0.00000 -0.00000 -0.00000 2.08001 A75 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13215 0.00000 0.00000 0.00000 0.00000 3.13216 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12301 -0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 1.28438 D78 -1.87403 0.00000 0.00000 -0.00001 -0.00001 -1.87404 D79 -2.66977 -0.00000 0.00000 -0.00002 -0.00002 -2.66979 D80 0.45499 -0.00000 0.00000 -0.00001 -0.00001 0.45498 D81 0.00738 -0.00000 0.00000 0.00000 0.00000 0.00738 D82 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D83 -3.12198 0.00000 0.00000 -0.00000 -0.00000 -3.12198 D84 0.00948 0.00000 0.00000 -0.00000 -0.00000 0.00948 D85 -2.95245 0.00000 0.00000 0.00000 0.00000 -2.95245 D86 0.18974 0.00000 0.00000 0.00000 0.00000 0.18974 D87 0.19969 0.00000 0.00000 0.00000 0.00000 0.19969 D88 -2.94130 0.00000 0.00000 0.00000 0.00000 -2.94130 D89 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.656803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726235 5.241563 7.313078 2 9 0 -1.081834 8.017232 3.886816 3 9 0 3.941698 9.708352 4.064379 4 8 0 3.113899 5.632916 4.849577 5 1 0 3.282487 5.418416 3.910387 6 7 0 5.207389 7.486115 0.927563 7 7 0 4.350398 6.048664 2.434534 8 7 0 4.957704 7.084128 3.062218 9 7 0 2.066880 7.504832 8.473772 10 7 0 -0.539488 9.410684 15.374382 11 6 0 4.524231 6.338747 1.157628 12 6 0 5.457598 7.928359 2.149258 13 6 0 4.960714 7.154502 4.513450 14 6 0 3.562375 6.916837 5.053814 15 6 0 2.450018 8.030579 4.955224 16 6 0 1.092109 7.559637 4.616742 17 6 0 0.152619 8.435607 4.211248 18 6 0 0.395095 9.854224 4.354233 19 6 0 1.684774 10.264464 4.333353 20 6 0 2.693087 9.394725 4.472208 21 6 0 3.118961 7.538264 6.306814 22 6 0 2.337681 6.872025 7.368986 23 6 0 1.066138 5.465777 8.879129 24 6 0 1.345597 6.720377 9.345926 25 6 0 0.942362 7.281869 10.649960 26 6 0 0.409160 6.470512 11.659467 27 6 0 0.024296 7.012874 12.874912 28 6 0 0.175031 8.386303 13.099515 29 6 0 0.713249 9.206753 12.102091 30 6 0 1.092506 8.653111 10.889362 31 6 0 -0.220039 8.952807 14.357629 32 1 0 4.145261 5.699365 0.373732 33 1 0 5.982984 8.833436 2.414279 34 1 0 0.855990 6.508002 4.712360 35 1 0 -0.443540 10.491757 4.629332 36 1 0 3.764679 8.310619 6.711812 37 1 0 0.507909 4.673850 9.356455 38 1 0 0.300770 5.402556 11.506676 39 1 0 -0.386249 6.377445 13.651165 40 1 0 0.830644 10.269930 12.278244 41 1 0 1.509680 9.282279 10.112399 42 1 0 5.360192 8.120778 4.807211 43 1 0 5.603750 6.364719 4.909683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227701 0.000000 3 F 5.951011 5.303516 0.000000 4 O 2.854402 4.920980 4.232135 0.000000 5 H 3.745865 5.079537 4.343020 0.978013 0.000000 6 N 7.611259 6.970910 4.047212 4.816560 4.108269 7 N 5.598021 5.957644 4.027002 2.744851 1.927638 8 N 5.648651 6.166576 2.987164 2.949625 2.510048 9 N 2.566249 5.587227 5.273821 4.211307 5.162878 10 N 9.354127 11.584473 12.169051 11.763940 12.726699 11 C 6.849976 6.457069 4.488072 4.014688 3.156996 12 C 6.914260 6.766918 3.022254 4.248965 3.759321 13 C 4.686055 6.135907 2.786074 2.416388 2.488800 14 C 3.358903 4.913393 2.985870 1.375245 1.905526 15 C 3.723164 3.689938 2.415293 2.490118 2.933953 16 C 3.611898 2.338421 3.611404 2.802517 3.143488 17 C 4.722238 1.343193 3.999822 4.126950 4.357755 18 C 5.639445 2.402985 3.561417 5.045463 5.311349 19 C 5.840378 3.592153 2.339939 4.874436 5.120134 20 C 5.123875 4.060812 1.350450 3.804037 4.058826 21 C 2.868291 4.871599 3.227180 2.398732 3.203648 22 C 1.742240 5.012991 4.640910 2.912959 3.868791 23 C 1.714210 6.003906 7.032077 4.523113 5.440849 24 C 2.542488 6.113602 6.600188 4.952435 5.915380 25 C 3.988995 7.097763 7.632412 6.409295 7.373634 26 C 4.704901 8.064087 8.980411 7.375078 8.331335 27 C 6.080143 9.111428 10.011850 8.709531 9.670616 28 C 6.765979 9.305360 9.877716 9.180390 10.144195 29 C 6.299485 8.492822 8.676365 8.434121 9.383842 30 C 4.982979 7.359874 7.470731 7.048873 7.997834 31 C 8.196768 10.547792 11.128428 10.608481 11.571710 32 H 7.363138 6.710945 5.452916 4.593616 3.651197 33 H 7.417526 7.262658 2.766796 4.940208 4.603627 34 H 3.020749 2.591227 4.492629 2.425439 2.778173 35 H 6.282910 2.661207 4.490346 6.025962 6.335531 36 H 3.733079 5.617416 2.998982 3.325887 4.055283 37 H 2.445814 6.604728 8.071134 5.293670 6.157298 38 H 4.432171 8.173762 9.337239 7.230749 8.160545 39 H 6.776736 9.925484 11.033246 9.501226 10.452851 40 H 7.123161 8.896532 8.801228 9.049875 9.978464 41 H 4.920414 6.861061 6.532595 6.602171 7.519124 42 H 5.270189 6.508268 2.254843 3.352176 3.524757 43 H 4.698182 6.962333 3.828425 2.595863 2.698581 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173642 6.618706 6.149697 0.000000 10 N 15.666562 14.235653 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401109 12 C 1.323149 2.200120 1.340192 7.188589 14.596789 13 C 3.609627 2.432540 1.452941 4.917434 12.381536 14 C 4.478404 2.869727 2.437496 3.778671 11.382385 15 C 4.911374 3.727373 3.281423 3.578181 10.927062 16 C 5.527295 4.202561 4.193505 3.978675 11.036997 17 C 6.102035 5.145440 5.122071 4.764435 11.226992 18 C 6.364604 5.814804 5.491825 5.028430 11.068598 19 C 5.632713 5.337044 4.737341 4.990455 11.295159 20 C 4.746475 4.253812 3.529224 4.469490 11.371332 21 C 5.770667 4.327805 3.756943 2.409087 9.955451 22 C 7.078437 5.392380 5.045569 1.301664 8.877458 23 C 9.190165 7.256647 7.183300 2.307281 7.767151 24 C 9.293473 7.566198 7.257040 1.377052 6.865390 25 C 10.618719 8.979350 8.586961 2.459685 5.389610 26 C 11.799501 10.040453 9.745690 3.737179 4.831681 27 C 13.031791 11.342237 10.983286 4.876906 3.509230 28 C 13.201946 11.689314 11.194506 5.074799 2.595172 29 C 12.166675 10.801112 10.209811 4.230077 3.509819 30 C 10.841199 9.427678 8.869366 2.846581 4.832466 31 C 14.559356 13.095156 12.565321 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555117 16.147454 33 H 2.151080 3.228111 2.128638 7.336110 14.520335 34 H 5.849451 4.196471 4.458582 4.075309 11.137847 35 H 7.393915 6.894930 6.575806 5.477559 10.799724 36 H 6.018202 4.873870 4.030772 2.576105 9.735303 37 H 10.051875 8.035411 8.076357 3.350222 7.729818 38 H 11.846256 9.955938 9.788953 4.091115 5.632963 39 H 13.943026 12.180177 11.882047 5.839028 3.491919 40 H 12.479723 11.274146 10.588536 4.862926 3.493084 41 H 10.062826 8.802019 8.150202 2.480904 5.648367 42 H 3.934186 3.308011 2.069213 4.966785 12.171080 43 H 4.155949 2.792336 2.085198 5.148984 12.511083 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481022 2.536760 0.000000 14 C 4.054581 3.612685 1.517837 0.000000 15 C 4.646116 4.114540 2.695603 1.577175 0.000000 16 C 5.023496 5.028114 3.891132 2.589679 1.476575 17 C 5.729958 5.714185 4.985011 3.826620 2.448589 18 C 6.294969 5.848061 5.306480 4.375994 2.812397 19 C 5.793014 4.945894 4.520629 3.905260 2.441837 20 C 4.866060 3.897288 3.187857 2.689583 1.467406 21 C 5.470626 4.786091 2.599131 1.467241 1.586397 22 C 6.606539 6.172138 3.887696 2.619524 2.679760 23 C 8.505414 8.404784 6.089226 4.792683 4.887777 24 C 8.791904 8.376145 6.050650 4.834762 4.713241 25 C 10.189388 9.647136 7.336221 6.189876 5.938317 26 C 11.280062 10.865363 8.500002 7.333254 7.179539 27 C 12.569750 12.058132 9.710939 8.584684 8.345137 28 C 12.873100 12.166485 9.906594 8.852499 8.463544 29 C 11.938606 11.099641 8.935333 7.939738 7.448319 30 C 10.575428 9.796362 7.606650 6.570275 6.119181 31 C 14.268197 13.502940 11.268627 10.247575 9.817582 32 H 1.080240 3.137377 4.463144 4.870848 5.412807 33 H 3.151287 1.079551 2.875826 4.062000 4.425250 34 H 5.110848 5.455429 4.160083 2.758307 2.217690 35 H 7.347039 6.895304 6.352690 5.385870 3.812648 36 H 5.942572 4.881495 2.756792 2.175433 2.211868 37 H 9.280275 9.329252 7.031061 5.733540 5.866025 38 H 11.216813 10.978791 8.584266 7.387188 7.378841 39 H 13.423963 12.994220 10.615633 9.476129 9.294979 40 H 12.359810 11.379280 9.330348 8.420093 7.827112 41 H 9.896455 8.990593 6.912691 5.949634 5.389567 42 H 4.146556 2.666689 1.086079 2.177712 2.915332 43 H 3.904351 3.175890 1.092818 2.119627 3.566958 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783461 2.388959 1.353515 0.000000 20 C 2.439584 2.728000 2.346449 1.338814 0.000000 21 C 2.639115 3.741097 4.073781 3.658361 2.644540 22 C 3.098242 4.146154 4.664320 4.598913 3.857674 23 C 4.748986 5.607452 6.339042 6.638840 6.124095 24 C 4.809760 5.543476 5.970046 6.148291 5.720226 25 C 6.041464 6.588764 6.822953 7.024712 6.759720 26 C 7.159091 7.707358 8.050847 8.348246 8.088512 27 C 8.344851 8.780644 8.989590 9.289147 9.132420 28 C 8.572155 8.888431 8.870353 9.091337 9.043668 29 C 7.673785 7.948231 7.781371 7.900374 7.884808 30 C 6.367216 6.747436 6.681090 6.777057 6.655202 31 C 9.927111 10.166386 10.062747 10.287608 10.315189 32 H 5.548467 6.176953 6.868114 6.524778 5.706313 33 H 5.513082 6.113962 6.002494 4.919888 3.920911 34 H 1.082050 2.112228 3.396746 3.865429 3.430127 35 H 3.309941 2.181273 1.088778 2.160784 3.326650 36 H 3.477919 4.394931 4.392607 3.714914 2.709136 37 H 5.579779 6.383589 7.202169 7.607335 7.135652 38 H 7.262948 7.902191 8.425182 8.775545 8.434710 39 H 9.230596 9.676695 9.956477 10.306293 10.140982 40 H 8.130969 8.300656 7.946853 7.990674 8.072724 41 H 5.774435 6.114086 5.892868 5.864530 5.764099 42 H 4.309025 5.251011 5.278467 4.281196 2.974663 43 H 4.676382 5.872922 6.294065 5.558646 4.224249 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612473 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539557 1.475933 0.000000 26 C 6.093768 4.721083 3.028430 2.508350 1.400610 27 C 7.279622 5.973844 4.409674 3.779568 2.421904 28 C 7.451623 6.309441 5.209146 4.270242 2.794439 29 C 6.492807 5.521958 4.950446 3.765419 2.422056 30 C 5.133142 4.137121 3.768398 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295737 7.319567 9.048610 9.454144 10.879510 33 H 5.003191 6.456353 8.792655 8.603378 9.779656 34 H 2.953771 3.063590 4.300274 4.664198 5.988440 35 H 4.922244 5.323848 6.752806 6.298459 6.962188 36 H 1.085130 2.130200 4.480236 3.913999 4.953061 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288245 4.840334 2.737479 2.738094 2.162735 39 H 8.220309 6.865142 5.070788 4.653168 3.404471 40 H 6.953874 6.157737 5.889764 4.632817 3.404746 41 H 4.484846 3.744492 4.035265 2.679131 2.147664 42 H 2.758849 4.154233 6.486019 6.219166 7.372835 43 H 3.082752 4.119798 6.095451 6.159433 7.451207 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435221 2.454173 3.720412 32 H 11.913057 13.228272 13.598820 12.713571 11.341182 33 H 11.050992 12.175601 12.169902 11.034635 9.786538 34 H 6.961562 8.220332 8.621837 7.868402 6.543148 35 H 8.143728 8.961646 8.749832 7.670171 6.702838 36 H 6.254981 7.325190 7.327623 6.258546 4.970889 37 H 2.922603 4.252582 5.282387 5.303574 4.304193 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613333 9.735863 9.783593 8.717149 7.449099 43 H 8.517895 9.746553 10.031507 9.150131 7.832281 31 32 33 34 35 31 C 0.000000 32 H 15.006336 0.000000 33 H 13.458653 4.166948 0.000000 34 H 10.008302 5.504262 6.080698 0.000000 35 H 9.851806 7.882528 6.996907 4.191179 0.000000 36 H 8.645745 6.865475 4.864463 3.963295 5.177181 37 H 6.622018 9.745324 9.770999 5.005286 7.556388 38 H 4.582952 11.781794 11.257450 6.906013 8.587889 39 H 2.675669 14.045804 13.147875 9.025654 9.915862 40 H 2.676301 13.175514 11.220870 8.449576 7.757488 41 H 4.595918 10.706315 8.914761 6.106090 5.944908 42 H 11.092418 5.195675 2.573301 4.785173 6.271881 43 H 11.396420 4.810898 3.530640 4.754018 7.326715 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591375 2.279775 0.000000 39 H 8.313963 4.705984 2.453820 0.000000 40 H 6.590344 6.321165 4.956552 4.303159 0.000000 41 H 4.194417 4.776255 4.296245 4.955347 2.475365 42 H 2.491827 7.491434 8.824359 10.690009 8.997332 43 H 3.227441 6.971400 8.518667 10.596874 9.608793 41 42 43 41 H 0.000000 42 H 6.657367 0.000000 43 H 7.234764 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258415 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526994037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185519892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000026 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3260. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1908 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3260. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1950 1825. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001445 -0.000000234 -0.000000080 2 9 -0.000000288 -0.000001674 0.000000005 3 9 -0.000001076 0.000001157 -0.000000013 4 8 0.000001179 0.000000779 -0.000000230 5 1 0.000001218 0.000000781 -0.000000025 6 7 0.000000255 0.000001956 0.000000004 7 7 0.000000532 0.000001621 -0.000000012 8 7 0.000000316 0.000001689 -0.000000107 9 7 0.000000079 -0.000000083 -0.000000072 10 7 -0.000001048 -0.000001936 0.000000193 11 6 0.000000726 0.000001578 -0.000000122 12 6 -0.000000176 0.000002174 0.000000022 13 6 0.000000261 0.000001770 0.000000077 14 6 0.000000209 0.000000681 0.000000123 15 6 -0.000000067 0.000000247 0.000000188 16 6 0.000000016 -0.000000485 -0.000000049 17 6 -0.000000390 -0.000001044 0.000000054 18 6 -0.000001167 -0.000000672 0.000000168 19 6 -0.000001840 -0.000000262 0.000000134 20 6 -0.000001072 0.000000345 0.000000101 21 6 0.000000083 0.000000661 -0.000000275 22 6 0.000000313 0.000000103 -0.000000036 23 6 0.000001133 -0.000000779 -0.000000043 24 6 0.000000482 -0.000000652 -0.000000082 25 6 0.000000166 -0.000000941 -0.000000005 26 6 0.000000592 -0.000001280 0.000000030 27 6 0.000000318 -0.000001441 -0.000000028 28 6 -0.000000469 -0.000001372 0.000000169 29 6 -0.000000917 -0.000001133 0.000000174 30 6 -0.000000590 -0.000000646 0.000000114 31 6 -0.000000638 -0.000001848 -0.000000303 32 1 0.000001015 0.000001462 -0.000000092 33 1 -0.000000697 0.000002313 0.000000052 34 1 0.000000609 -0.000000599 -0.000000039 35 1 -0.000001620 -0.000001415 0.000000140 36 1 -0.000000400 0.000000850 0.000000077 37 1 0.000001651 -0.000001051 -0.000000130 38 1 0.000001232 -0.000001279 -0.000000125 39 1 0.000000694 -0.000001784 -0.000000094 40 1 -0.000001488 -0.000001047 0.000000116 41 1 -0.000000937 -0.000000533 0.000000106 42 1 -0.000000278 0.000001928 0.000000029 43 1 0.000000633 0.000002098 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000078 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 38 DE= 4.68D-11 DEPred=-2.66D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00229 0.00289 0.00975 0.01075 Eigenvalues --- 0.01196 0.01466 0.01516 0.01568 0.01791 Eigenvalues --- 0.01867 0.01880 0.01956 0.02004 0.02092 Eigenvalues --- 0.02100 0.02143 0.02151 0.02157 0.02186 Eigenvalues --- 0.02192 0.02212 0.02219 0.02241 0.02356 Eigenvalues --- 0.02455 0.02464 0.02483 0.02549 0.02622 Eigenvalues --- 0.02856 0.03313 0.04470 0.05147 0.05184 Eigenvalues --- 0.05480 0.05799 0.06465 0.06615 0.06660 Eigenvalues --- 0.07692 0.08255 0.09153 0.10105 0.12194 Eigenvalues --- 0.13040 0.15303 0.15843 0.15957 0.15975 Eigenvalues --- 0.15993 0.16000 0.16005 0.16015 0.16136 Eigenvalues --- 0.16616 0.17632 0.18367 0.20583 0.20978 Eigenvalues --- 0.21991 0.22288 0.22805 0.22976 0.23847 Eigenvalues --- 0.23961 0.24230 0.24443 0.24559 0.24979 Eigenvalues --- 0.25004 0.25310 0.25593 0.25994 0.27531 Eigenvalues --- 0.29022 0.30128 0.30545 0.31415 0.32145 Eigenvalues --- 0.32792 0.33289 0.34388 0.34781 0.34990 Eigenvalues --- 0.35061 0.35125 0.35274 0.35373 0.35406 Eigenvalues --- 0.35435 0.35539 0.35626 0.35736 0.35783 Eigenvalues --- 0.35984 0.36136 0.36343 0.40282 0.40988 Eigenvalues --- 0.41999 0.42556 0.44115 0.45820 0.46338 Eigenvalues --- 0.46685 0.47868 0.48333 0.48828 0.49780 Eigenvalues --- 0.50473 0.51245 0.52005 0.52591 0.53665 Eigenvalues --- 0.54952 0.56775 0.57009 0.58096 0.60553 Eigenvalues --- 0.64400 0.66103 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.02065776D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40932 0.59068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98043 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99786 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 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0.00899 0.00000 0.00000 -0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 -0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00700 0.00000 -0.00000 0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 -0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 -0.00000 0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00441 0.00000 -0.00000 0.00000 -0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000012 0.000004 NO Predicted change in Energy=-3.095684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726246 5.241562 7.313082 2 9 0 -1.081841 8.017232 3.886836 3 9 0 3.941690 9.708346 4.064353 4 8 0 3.113899 5.632916 4.849577 5 1 0 3.282478 5.418420 3.910385 6 7 0 5.207412 7.486107 0.927561 7 7 0 4.350375 6.048680 2.434529 8 7 0 4.957704 7.084129 3.062215 9 7 0 2.066880 7.504835 8.473770 10 7 0 -0.539498 9.410685 15.374378 11 6 0 4.524224 6.338756 1.157623 12 6 0 5.457624 7.928346 2.149257 13 6 0 4.960713 7.154503 4.513447 14 6 0 3.562375 6.916838 5.053812 15 6 0 2.450017 8.030578 4.955223 16 6 0 1.092106 7.559636 4.616747 17 6 0 0.152613 8.435606 4.211261 18 6 0 0.395090 9.854224 4.354248 19 6 0 1.684769 10.264461 4.333356 20 6 0 2.693084 9.394723 4.472202 21 6 0 3.118962 7.538266 6.306812 22 6 0 2.337684 6.872027 7.368986 23 6 0 1.066147 5.465776 8.879132 24 6 0 1.345600 6.720377 9.345926 25 6 0 0.942362 7.281870 10.649959 26 6 0 0.409161 6.470513 11.659465 27 6 0 0.024293 7.012875 12.874910 28 6 0 0.175026 8.386304 13.099512 29 6 0 0.713244 9.206755 12.102088 30 6 0 1.092503 8.653112 10.889360 31 6 0 -0.220047 8.952808 14.357625 32 1 0 4.145243 5.699383 0.373726 33 1 0 5.983032 8.833410 2.414280 34 1 0 0.855988 6.508000 4.712365 35 1 0 -0.443542 10.491756 4.629356 36 1 0 3.764681 8.310620 6.711810 37 1 0 0.507922 4.673846 9.356459 38 1 0 0.300772 5.402556 11.506676 39 1 0 -0.386251 6.377445 13.651162 40 1 0 0.830637 10.269932 12.278241 41 1 0 1.509677 9.282280 10.112397 42 1 0 5.360191 8.120780 4.807209 43 1 0 5.603749 6.364721 4.909681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227701 0.000000 3 F 5.951016 5.303512 0.000000 4 O 2.854400 4.920982 4.232132 0.000000 5 H 3.745863 5.079533 4.343009 0.978013 0.000000 6 N 7.611267 6.970948 4.047205 4.816568 4.108277 7 N 5.598015 5.957631 4.026972 2.744848 1.927636 8 N 5.648650 6.166586 2.987153 2.949627 2.510051 9 N 2.566249 5.587214 5.273835 4.211307 5.162876 10 N 9.354126 11.584449 12.169072 11.763940 12.726697 11 C 6.849977 6.457078 4.488047 4.014692 3.157000 12 C 6.914267 6.766956 3.022259 4.248973 3.759330 13 C 4.686051 6.135911 2.786074 2.416388 2.488803 14 C 3.358902 4.913394 2.985871 1.375245 1.905525 15 C 3.723164 3.689939 2.415294 2.490117 2.933947 16 C 3.611900 2.338421 3.611402 2.802518 3.143482 17 C 4.722238 1.343193 3.999819 4.126952 4.357751 18 C 5.639444 2.402986 3.561416 5.045464 5.311344 19 C 5.840377 3.592151 2.339939 4.874434 5.120126 20 C 5.123878 4.060812 1.350450 3.804036 4.058818 21 C 2.868290 4.871596 3.227189 2.398733 3.203646 22 C 1.742239 5.012984 4.640920 2.912959 3.868789 23 C 1.714210 6.003899 7.032087 4.523111 5.440847 24 C 2.542487 6.113588 6.600201 4.952434 5.915378 25 C 3.988995 7.097745 7.632428 6.409294 7.373632 26 C 4.704900 8.064068 8.980426 7.375077 8.331333 27 C 6.080142 9.111407 10.011866 8.709530 9.670614 28 C 6.765978 9.305339 9.877735 9.180389 10.144193 29 C 6.299485 8.492801 8.676384 8.434121 9.383840 30 C 4.982979 7.359855 7.470750 7.048873 7.997833 31 C 8.196767 10.547768 11.128447 10.608480 11.571707 32 H 7.363138 6.710944 5.452884 4.593618 3.651199 33 H 7.417537 7.262713 2.766827 4.940218 4.603637 34 H 3.020752 2.591228 4.492626 2.425440 2.778167 35 H 6.282906 2.661209 4.490347 6.025961 6.335525 36 H 3.733078 5.617413 2.998999 3.325887 4.055283 37 H 2.445814 6.604722 8.071143 5.293668 6.157295 38 H 4.432169 8.173745 9.337252 7.230748 8.160543 39 H 6.776735 9.925463 11.033262 9.501225 10.452849 40 H 7.123161 8.896512 8.801249 9.049876 9.978462 41 H 4.920414 6.861045 6.532615 6.602171 7.519122 42 H 5.270185 6.508271 2.254850 3.352176 3.524759 43 H 4.698175 6.962335 3.828426 2.595862 2.698588 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173651 6.618699 6.149698 0.000000 10 N 15.666573 14.235646 13.682889 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401108 12 C 1.323149 2.200119 1.340192 7.188600 14.596802 13 C 3.609627 2.432541 1.452941 4.917434 12.381538 14 C 4.478411 2.869719 2.437496 3.778671 11.382386 15 C 4.911389 3.727355 3.281423 3.578180 10.927062 16 C 5.527318 4.202545 4.193509 3.978670 11.036989 17 C 6.102068 5.145425 5.122079 4.764424 11.226975 18 C 6.364637 5.814788 5.491831 5.028417 11.068579 19 C 5.632735 5.337022 4.737342 4.990448 11.295152 20 C 4.746487 4.253790 3.529222 4.469492 11.371336 21 C 5.770675 4.327797 3.756943 2.409087 9.955452 22 C 7.078446 5.392373 5.045569 1.301664 8.877458 23 C 9.190174 7.256641 7.183300 2.307281 7.767150 24 C 9.293482 7.566192 7.257040 1.377053 6.865390 25 C 10.618728 8.979343 8.586963 2.459685 5.389610 26 C 11.799510 10.040446 9.745691 3.737179 4.831680 27 C 13.031800 11.342231 10.983287 4.876906 3.509229 28 C 13.201957 11.689307 11.194507 5.074799 2.595171 29 C 12.166686 10.801105 10.209814 4.230078 3.509819 30 C 10.841210 9.427670 8.869368 2.846582 4.832466 31 C 14.559366 13.095149 12.565323 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147449 33 H 2.151080 3.228111 2.128638 7.336128 14.520357 34 H 5.849473 4.196457 4.458586 4.075304 11.137839 35 H 7.393950 6.894914 6.575812 5.477539 10.799695 36 H 6.018208 4.873863 4.030772 2.576107 9.735306 37 H 10.051883 8.035405 8.076357 3.350222 7.729817 38 H 11.846264 9.955933 9.788954 4.091116 5.632962 39 H 13.943035 12.180171 11.882048 5.839028 3.491919 40 H 12.479735 11.274138 10.588539 4.862927 3.493084 41 H 10.062838 8.802011 8.150204 2.480904 5.648367 42 H 3.934186 3.308010 2.069213 4.966786 12.171083 43 H 4.155944 2.792347 2.085199 5.148984 12.511085 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054580 3.612694 1.517837 0.000000 15 C 4.646113 4.114559 2.695601 1.577173 0.000000 16 C 5.023497 5.028141 3.891134 2.589680 1.476575 17 C 5.729962 5.714220 4.985014 3.826620 2.448590 18 C 6.294972 5.848097 5.306482 4.375993 2.812398 19 C 5.793008 4.945923 4.520628 3.905257 2.441835 20 C 4.866050 3.897309 3.187856 2.689581 1.467407 21 C 5.470625 4.786102 2.599130 1.467241 1.586396 22 C 6.606540 6.172148 3.887695 2.619524 2.679759 23 C 8.505415 8.404793 6.089224 4.792682 4.887777 24 C 8.791905 8.376155 6.050649 4.834762 4.713240 25 C 10.189388 9.647147 7.336221 6.189876 5.938316 26 C 11.280062 10.865373 8.500003 7.333254 7.179538 27 C 12.569750 12.058143 9.710940 8.584685 8.345136 28 C 12.873099 12.166497 9.906596 8.852499 8.463543 29 C 11.938606 11.099655 8.935335 7.939740 7.448319 30 C 10.575427 9.796376 7.606651 6.570277 6.119181 31 C 14.268196 13.502952 11.268629 10.247576 9.817582 32 H 1.080240 3.137377 4.463145 4.870846 5.412797 33 H 3.151286 1.079551 2.875825 4.062014 4.425282 34 H 5.110850 5.455452 4.160084 2.758308 2.217690 35 H 7.347043 6.895341 6.352689 5.385867 3.812646 36 H 5.942570 4.881503 2.756791 2.175434 2.211868 37 H 9.280276 9.329260 7.031058 5.733539 5.866026 38 H 11.216813 10.978799 8.584265 7.387188 7.378840 39 H 13.423963 12.994229 10.615633 9.476129 9.294978 40 H 12.359809 11.379295 9.330351 8.420095 7.827113 41 H 9.896454 8.990608 6.912693 5.949636 5.389568 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904355 3.175880 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741093 4.073775 3.658357 2.644541 22 C 3.098239 4.146147 4.664313 4.598908 3.857676 23 C 4.748984 5.607446 6.339036 6.638836 6.124098 24 C 4.809755 5.543465 5.970034 6.148285 5.720229 25 C 6.041458 6.588751 6.822938 7.024705 6.759723 26 C 7.159084 7.707344 8.050833 8.348239 8.088514 27 C 8.344844 8.780629 8.989574 9.289140 9.132423 28 C 8.572147 8.888416 8.870336 9.091330 9.043672 29 C 7.673778 7.948216 7.781354 7.900367 7.884813 30 C 6.367210 6.747423 6.681074 6.777050 6.655206 31 C 9.927103 10.166370 10.062729 10.287600 10.315193 32 H 5.548460 6.176948 6.868107 6.524763 5.706295 33 H 5.513122 6.114014 6.002551 4.919941 3.920952 34 H 1.082050 2.112228 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477919 4.394929 4.392602 3.714911 2.709140 37 H 5.579778 6.383584 7.202164 7.607332 7.135656 38 H 7.262941 7.902178 8.425169 8.775538 8.434712 39 H 9.230589 9.676680 9.956460 10.306285 10.140985 40 H 8.130963 8.300641 7.946835 7.990668 8.072729 41 H 5.774430 6.114073 5.892853 5.864525 5.764104 42 H 4.309026 5.251013 5.278468 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721083 3.028429 2.508349 1.400610 27 C 7.279623 5.973844 4.409673 3.779568 2.421903 28 C 7.451624 6.309442 5.209145 4.270242 2.794439 29 C 6.492808 5.521958 4.950446 3.765419 2.422056 30 C 5.133144 4.137122 3.768399 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295733 7.319564 9.048609 9.454142 10.879507 33 H 5.003209 6.456368 8.792669 8.603394 9.779674 34 H 2.953771 3.063588 4.300272 4.664194 5.988435 35 H 4.922235 5.323835 6.752794 6.298440 6.962165 36 H 1.085130 2.130201 4.480236 3.914000 4.953063 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288245 4.840333 2.737477 2.738094 2.162735 39 H 8.220310 6.865142 5.070786 4.653168 3.404471 40 H 6.953876 6.157738 5.889764 4.632817 3.404746 41 H 4.484848 3.744492 4.035266 2.679132 2.147664 42 H 2.758848 4.154231 6.486017 6.219166 7.372836 43 H 3.082750 4.119796 6.095447 6.159431 7.451206 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598816 12.713566 11.341177 33 H 11.051008 12.175618 12.169922 11.034658 9.786560 34 H 6.961556 8.220325 8.621831 7.868396 6.543142 35 H 8.143705 8.961620 8.749805 7.670144 6.702812 36 H 6.254983 7.325193 7.327626 6.258549 4.970892 37 H 2.922602 4.252581 5.282386 5.303574 4.304193 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613333 9.735865 9.783595 8.717152 7.449101 43 H 8.517895 9.746553 10.031508 9.150132 7.832282 31 32 33 34 35 31 C 0.000000 32 H 15.006331 0.000000 33 H 13.458674 4.166948 0.000000 34 H 10.008295 5.504257 6.080732 0.000000 35 H 9.851778 7.882523 6.996965 4.191179 0.000000 36 H 8.645748 6.865471 4.864478 3.963295 5.177172 37 H 6.622017 9.745323 9.771011 5.005285 7.556379 38 H 4.582952 11.781792 11.257463 6.906006 8.587868 39 H 2.675669 14.045801 13.147891 9.025646 9.915837 40 H 2.676301 13.175508 11.220895 8.449571 7.757460 41 H 4.595917 10.706310 8.914785 6.106086 5.944883 42 H 11.092420 5.195674 2.573301 4.785174 6.271880 43 H 11.396422 4.810904 3.530624 4.754018 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591376 2.279772 0.000000 39 H 8.313965 4.705982 2.453820 0.000000 40 H 6.590347 6.321165 4.956552 4.303159 0.000000 41 H 4.194420 4.776256 4.296245 4.955348 2.475365 42 H 2.491826 7.491432 8.824359 10.690011 8.997335 43 H 3.227439 6.971395 8.518665 10.596875 9.608795 41 42 43 41 H 0.000000 42 H 6.657369 0.000000 43 H 7.234765 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258419 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8528083777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8186609626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2510. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2510. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1934 34. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001307 -0.000000257 -0.000000145 2 9 -0.000000287 -0.000001691 0.000000005 3 9 -0.000001346 0.000001147 0.000000183 4 8 0.000001129 0.000000674 -0.000000137 5 1 0.000001226 0.000000770 -0.000000080 6 7 0.000000007 0.000002027 -0.000000154 7 7 0.000001049 0.000001552 -0.000000007 8 7 0.000000206 0.000001755 0.000000034 9 7 0.000000081 -0.000000130 -0.000000040 10 7 -0.000001030 -0.000001915 0.000000185 11 6 0.000000646 0.000001606 -0.000000110 12 6 -0.000000247 0.000002014 0.000000181 13 6 0.000000330 0.000001753 -0.000000147 14 6 0.000000316 0.000000718 -0.000000042 15 6 -0.000000338 0.000000431 -0.000000067 16 6 0.000000071 -0.000000458 0.000000054 17 6 -0.000000425 -0.000001046 0.000000083 18 6 -0.000001463 -0.000001016 0.000000125 19 6 -0.000001382 0.000000103 0.000000099 20 6 -0.000000797 0.000000205 0.000000076 21 6 0.000000049 0.000000590 0.000000014 22 6 0.000000380 0.000000053 0.000000012 23 6 0.000001231 -0.000000748 -0.000000133 24 6 0.000000475 -0.000000559 -0.000000026 25 6 0.000000183 -0.000000863 -0.000000016 26 6 0.000000608 -0.000001233 -0.000000046 27 6 0.000000330 -0.000001373 0.000000021 28 6 -0.000000473 -0.000001403 0.000000155 29 6 -0.000000941 -0.000001136 0.000000197 30 6 -0.000000572 -0.000000807 0.000000064 31 6 -0.000000675 -0.000001857 -0.000000219 32 1 0.000001071 0.000001439 -0.000000109 33 1 -0.000000729 0.000002434 0.000000060 34 1 0.000000606 -0.000000589 -0.000000047 35 1 -0.000001653 -0.000001332 0.000000123 36 1 -0.000000412 0.000000914 0.000000045 37 1 0.000001642 -0.000001063 -0.000000143 38 1 0.000001222 -0.000001291 -0.000000119 39 1 0.000000692 -0.000001777 -0.000000088 40 1 -0.000001484 -0.000001044 0.000000127 41 1 -0.000000940 -0.000000530 0.000000080 42 1 -0.000000333 0.000001877 0.000000021 43 1 0.000000671 0.000002055 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002434 RMS 0.000000891 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 0.000000051 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 39 DE= -9.14D-11 DEPred=-3.10D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00176 0.00313 0.00986 0.01077 Eigenvalues --- 0.01221 0.01464 0.01490 0.01574 0.01792 Eigenvalues --- 0.01865 0.01880 0.01945 0.02008 0.02091 Eigenvalues --- 0.02099 0.02147 0.02152 0.02158 0.02187 Eigenvalues --- 0.02191 0.02212 0.02219 0.02242 0.02361 Eigenvalues --- 0.02443 0.02457 0.02491 0.02540 0.02625 Eigenvalues --- 0.02809 0.03319 0.04569 0.05178 0.05228 Eigenvalues --- 0.05463 0.05817 0.06516 0.06653 0.06738 Eigenvalues --- 0.07758 0.08261 0.09172 0.10187 0.12229 Eigenvalues --- 0.12953 0.15247 0.15840 0.15960 0.15991 Eigenvalues --- 0.15998 0.16004 0.16009 0.16023 0.16145 Eigenvalues --- 0.16642 0.17670 0.18330 0.20606 0.20987 Eigenvalues --- 0.21995 0.22451 0.22773 0.22981 0.23832 Eigenvalues --- 0.23951 0.24240 0.24450 0.24570 0.24963 Eigenvalues --- 0.25001 0.25316 0.25630 0.25998 0.27405 Eigenvalues --- 0.29092 0.30043 0.30476 0.31554 0.32375 Eigenvalues --- 0.32782 0.33301 0.34401 0.34780 0.34991 Eigenvalues --- 0.35084 0.35131 0.35279 0.35374 0.35408 Eigenvalues --- 0.35436 0.35546 0.35638 0.35751 0.35795 Eigenvalues --- 0.35982 0.36173 0.36488 0.40218 0.41389 Eigenvalues --- 0.42053 0.42555 0.43963 0.45826 0.46344 Eigenvalues --- 0.46688 0.47876 0.48428 0.48870 0.49678 Eigenvalues --- 0.50521 0.51226 0.52070 0.52767 0.53677 Eigenvalues --- 0.55039 0.56685 0.57047 0.58117 0.60603 Eigenvalues --- 0.64422 0.66604 1.28578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.47332069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47552 0.52448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 -0.00000 0.00000 0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 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0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000031 0.000004 NO Predicted change in Energy=-1.397231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726224 5.241574 7.313075 2 9 0 -1.081842 8.017193 3.886796 3 9 0 3.941672 9.708351 4.064349 4 8 0 3.113909 5.632919 4.849586 5 1 0 3.282491 5.418421 3.910395 6 7 0 5.207426 7.486111 0.927571 7 7 0 4.350387 6.048686 2.434540 8 7 0 4.957709 7.084139 3.062225 9 7 0 2.066873 7.504840 8.473772 10 7 0 -0.539457 9.410674 15.374401 11 6 0 4.524241 6.338759 1.157634 12 6 0 5.457631 7.928355 2.149267 13 6 0 4.960712 7.154518 4.513458 14 6 0 3.562373 6.916846 5.053816 15 6 0 2.450007 8.030574 4.955214 16 6 0 1.092103 7.559619 4.616729 17 6 0 0.152606 8.435580 4.211230 18 6 0 0.395070 9.854200 4.354211 19 6 0 1.684745 10.264448 4.333330 20 6 0 2.693066 9.394719 4.472188 21 6 0 3.118947 7.538277 6.306811 22 6 0 2.337670 6.872036 7.368984 23 6 0 1.066128 5.465786 8.879127 24 6 0 1.345590 6.720384 9.345926 25 6 0 0.942361 7.281873 10.649963 26 6 0 0.409123 6.470521 11.659455 27 6 0 0.024266 7.012880 12.874904 28 6 0 0.175047 8.386301 13.099526 29 6 0 0.713301 9.206745 12.102118 30 6 0 1.092549 8.653107 10.889385 31 6 0 -0.220014 8.952801 14.357644 32 1 0 4.145264 5.699382 0.373737 33 1 0 5.983035 8.833422 2.414289 34 1 0 0.855993 6.507982 4.712350 35 1 0 -0.443571 10.491727 4.629309 36 1 0 3.764657 8.310639 6.711807 37 1 0 0.507901 4.673856 9.356452 38 1 0 0.300696 5.402571 11.506649 39 1 0 -0.386307 6.377454 13.651144 40 1 0 0.830732 10.269916 12.278287 41 1 0 1.509751 9.282271 10.112434 42 1 0 5.360183 8.120799 4.807217 43 1 0 5.603751 6.364742 4.909697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227684 0.000000 3 F 5.951011 5.303512 0.000000 4 O 2.854400 4.920981 4.232132 0.000000 5 H 3.745861 5.079525 4.343009 0.978013 0.000000 6 N 7.611267 6.970936 4.047205 4.816569 4.108279 7 N 5.598014 5.957615 4.026968 2.744847 1.927637 8 N 5.648652 6.166578 2.987151 2.949627 2.510053 9 N 2.566249 5.587241 5.273835 4.211306 5.162875 10 N 9.354127 11.584518 12.169076 11.763938 12.726697 11 C 6.849976 6.457060 4.488044 4.014693 3.157001 12 C 6.914268 6.766950 3.022261 4.248975 3.759332 13 C 4.686057 6.135909 2.786073 2.416388 2.488804 14 C 3.358903 4.913394 2.985869 1.375245 1.905525 15 C 3.723156 3.689939 2.415293 2.490116 2.933943 16 C 3.611887 2.338421 3.611402 2.802516 3.143475 17 C 4.722223 1.343193 3.999818 4.126951 4.357744 18 C 5.639429 2.402985 3.561416 5.045463 5.311338 19 C 5.840365 3.592151 2.339939 4.874433 5.120122 20 C 5.123869 4.060812 1.350450 3.804035 4.058815 21 C 2.868290 4.871598 3.227187 2.398733 3.203645 22 C 1.742239 5.012991 4.640918 2.912958 3.868788 23 C 1.714210 6.003901 7.032083 4.523111 5.440846 24 C 2.542487 6.113611 6.600200 4.952434 5.915377 25 C 3.988995 7.097783 7.632429 6.409293 7.373631 26 C 4.704900 8.064081 8.980427 7.375076 8.331331 27 C 6.080142 9.111433 10.011868 8.709530 9.670612 28 C 6.765979 9.305397 9.877738 9.180389 10.144193 29 C 6.299487 8.492885 8.676389 8.434120 9.383841 30 C 4.982980 7.359933 7.470753 7.048872 7.997833 31 C 8.196768 10.547833 11.128451 10.608479 11.571707 32 H 7.363135 6.710921 5.452880 4.593619 3.651200 33 H 7.417541 7.262712 2.766832 4.940220 4.603640 34 H 3.020739 2.591227 4.492626 2.425440 2.778160 35 H 6.282890 2.661209 4.490347 6.025961 6.335519 36 H 3.733081 5.617415 2.998994 3.325887 4.055283 37 H 2.445814 6.604720 8.071139 5.293668 6.157294 38 H 4.432168 8.173728 9.337252 7.230748 8.160541 39 H 6.776734 9.925473 11.033264 9.501224 10.452847 40 H 7.123163 8.896618 8.801254 9.049875 9.978464 41 H 4.920417 6.861148 6.532619 6.602171 7.519124 42 H 5.270191 6.508271 2.254850 3.352176 3.524761 43 H 4.698186 6.962333 3.828426 2.595861 2.698588 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173651 6.618696 6.149696 0.000000 10 N 15.666573 14.235643 13.682883 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401109 12 C 1.323149 2.200119 1.340192 7.188600 14.596798 13 C 3.609627 2.432542 1.452941 4.917430 12.381526 14 C 4.478411 2.869717 2.437496 3.778671 11.382384 15 C 4.911386 3.727347 3.281420 3.578189 10.927078 16 C 5.527312 4.202532 4.193504 3.978688 11.037024 17 C 6.102058 5.145410 5.122072 4.764447 11.227028 18 C 6.364628 5.814775 5.491825 5.028438 11.068633 19 C 5.632729 5.337012 4.737338 4.990462 11.295187 20 C 4.746483 4.253781 3.529219 4.469500 11.371355 21 C 5.770675 4.327794 3.756943 2.409087 9.955450 22 C 7.078445 5.392371 5.045569 1.301664 8.877458 23 C 9.190174 7.256640 7.183301 2.307281 7.767151 24 C 9.293482 7.566190 7.257039 1.377053 6.865390 25 C 10.618729 8.979341 8.586960 2.459685 5.389610 26 C 11.799511 10.040446 9.745692 3.737182 4.831680 27 C 13.031802 11.342230 10.983287 4.876908 3.509229 28 C 13.201958 11.689304 11.194503 5.074799 2.595171 29 C 12.166686 10.801101 10.209805 4.230075 3.509818 30 C 10.841210 9.427667 8.869360 2.846579 4.832466 31 C 14.559367 13.095146 12.565318 6.476604 1.159951 32 H 2.151121 2.100238 3.131387 8.555112 16.147452 33 H 2.151080 3.228111 2.128639 7.336128 14.520352 34 H 5.849467 4.196446 4.458581 4.075322 11.137874 35 H 7.393940 6.894900 6.575806 5.477564 10.799763 36 H 6.018207 4.873861 4.030772 2.576102 9.735297 37 H 10.051883 8.035404 8.076358 3.350222 7.729819 38 H 11.846267 9.955934 9.788960 4.091120 5.632962 39 H 13.943037 12.180170 11.882050 5.839030 3.491919 40 H 12.479735 11.274134 10.588527 4.862923 3.493084 41 H 10.062837 8.802007 8.150193 2.480899 5.648366 42 H 3.934186 3.308010 2.069213 4.966781 12.171068 43 H 4.155944 2.792349 2.085199 5.148977 12.511065 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054579 3.612695 1.517837 0.000000 15 C 4.646106 4.114559 2.695601 1.577172 0.000000 16 C 5.023486 5.028138 3.891133 2.589679 1.476575 17 C 5.729947 5.714216 4.985012 3.826619 2.448590 18 C 6.294957 5.848093 5.306480 4.375992 2.812398 19 C 5.792998 4.945921 4.520628 3.905257 2.441835 20 C 4.866042 3.897308 3.187855 2.689580 1.467407 21 C 5.470623 4.786102 2.599132 1.467241 1.586396 22 C 6.606538 6.172148 3.887696 2.619524 2.679761 23 C 8.505414 8.404794 6.089226 4.792683 4.887776 24 C 8.791904 8.376155 6.050647 4.834762 4.713246 25 C 10.189388 9.647147 7.336216 6.189876 5.938326 26 C 11.280062 10.865376 8.500005 7.333256 7.179542 27 C 12.569750 12.058144 9.710939 8.584686 8.345143 28 C 12.873100 12.166495 9.906587 8.852498 8.463558 29 C 11.938607 11.099649 8.935318 7.939736 7.448340 30 C 10.575429 9.796370 7.606636 6.570273 6.119201 31 C 14.268197 13.502949 11.268618 10.247574 9.817597 32 H 1.080240 3.137377 4.463145 4.870844 5.412789 33 H 3.151286 1.079551 2.875825 4.062015 4.425285 34 H 5.110840 5.455450 4.160083 2.758308 2.217690 35 H 7.347028 6.895337 6.352689 5.385867 3.812647 36 H 5.942568 4.881504 2.756792 2.175433 2.211868 37 H 9.280275 9.329261 7.031060 5.733540 5.866023 38 H 11.216813 10.978806 8.584277 7.387193 7.378838 39 H 13.423962 12.994233 10.615637 9.476131 9.294981 40 H 12.359811 11.379286 9.330328 8.420090 7.827139 41 H 9.896457 8.990599 6.912669 5.949630 5.389596 42 H 4.146555 2.666689 1.086079 2.177713 2.915333 43 H 3.904356 3.175879 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728000 2.346451 1.338814 0.000000 21 C 2.639116 3.741095 4.073776 3.658357 2.644540 22 C 3.098244 4.146153 4.664317 4.598909 3.857676 23 C 4.748984 5.607447 6.339034 6.638834 6.124096 24 C 4.809769 5.543483 5.970050 6.148295 5.720234 25 C 6.041480 6.588781 6.822967 7.024723 6.759733 26 C 7.159091 7.707354 8.050842 8.348245 8.088518 27 C 8.344858 8.780648 8.989594 9.289153 9.132430 28 C 8.572179 8.888461 8.870382 9.091360 9.043688 29 C 7.673824 7.948282 7.781422 7.900412 7.884836 30 C 6.367255 6.747486 6.681137 6.777092 6.655228 31 C 9.927137 10.166419 10.062779 10.287633 10.315211 32 H 5.548446 6.176929 6.868089 6.524750 5.706286 33 H 5.513123 6.114014 6.002553 4.919944 3.920956 34 H 1.082049 2.112228 3.396746 3.865427 3.430126 35 H 3.309941 2.181274 1.088777 2.160784 3.326651 36 H 3.477920 4.394930 4.392602 3.714910 2.709138 37 H 5.579776 6.383581 7.202160 7.607328 7.135652 38 H 7.262932 7.902165 8.425157 8.775531 8.434710 39 H 9.230594 9.676687 9.956468 10.306291 10.140989 40 H 8.131020 8.300726 7.946923 7.990726 8.072759 41 H 5.774490 6.114158 5.892940 5.864583 5.764135 42 H 4.309027 5.251013 5.278470 4.281197 2.974664 43 H 4.676381 5.872922 6.294064 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612473 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028427 2.508350 1.400610 27 C 7.279625 5.973845 4.409672 3.779568 2.421904 28 C 7.451623 6.309442 5.209146 4.270242 2.794439 29 C 6.492805 5.521957 4.950448 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829805 7.727400 6.620241 5.705447 4.229659 32 H 6.295730 7.319562 9.048607 9.454141 10.879507 33 H 5.003211 6.456370 8.792671 8.603395 9.779674 34 H 2.953773 3.063594 4.300274 4.664209 5.988457 35 H 4.922237 5.323841 6.752794 6.298460 6.962201 36 H 1.085130 2.130200 4.480237 3.913998 4.953058 37 H 4.931813 3.482826 1.080097 2.211359 2.943412 38 H 6.288251 4.840337 2.737473 2.738094 2.162735 39 H 8.220313 6.865144 5.070784 4.653168 3.404471 40 H 6.953870 6.157735 5.889768 4.632817 3.404746 41 H 4.484841 3.744489 4.035270 2.679132 2.147664 42 H 2.758849 4.154232 6.486019 6.219163 7.372830 43 H 3.082752 4.119797 6.095451 6.159427 7.451198 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913053 13.228267 13.598818 12.713571 11.341182 33 H 11.051012 12.175621 12.169919 11.034650 9.786553 34 H 6.961563 8.220339 8.621861 7.868441 6.543186 35 H 8.143717 8.961645 8.749862 7.670229 6.702890 36 H 6.254987 7.325194 7.327618 6.258533 4.970875 37 H 2.922598 4.252579 5.282389 5.303579 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735864 9.783584 8.717131 7.449082 43 H 8.517898 9.746551 10.031493 9.150105 7.832256 31 32 33 34 35 31 C 0.000000 32 H 15.006333 0.000000 33 H 13.458670 4.166948 0.000000 34 H 10.008328 5.504244 6.080733 0.000000 35 H 9.851842 7.882503 6.996967 4.191179 0.000000 36 H 8.645739 6.865468 4.864480 3.963298 5.177173 37 H 6.622020 9.745321 9.771013 5.005285 7.556375 38 H 4.582952 11.781788 11.257474 6.905997 8.587855 39 H 2.675670 14.045798 13.147897 9.025651 9.915847 40 H 2.676301 13.175515 11.220882 8.449626 7.757571 41 H 4.595917 10.706317 8.914772 6.106143 5.944990 42 H 11.092407 5.195674 2.573301 4.785175 6.271882 43 H 11.396403 4.810906 3.530622 4.754017 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591388 2.279760 0.000000 39 H 8.313970 4.705978 2.453819 0.000000 40 H 6.590325 6.321172 4.956552 4.303159 0.000000 41 H 4.194393 4.776264 4.296245 4.955347 2.475364 42 H 2.491828 7.491434 8.824373 10.690016 8.997306 43 H 3.227443 6.971400 8.518683 10.596880 9.608757 41 42 43 41 H 0.000000 42 H 6.657339 0.000000 43 H 7.234728 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258414 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525218075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8183744000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000014 -0.000015 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2093 266. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2233 211. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001211 -0.000000382 -0.000000128 2 9 -0.000000174 -0.000001677 0.000000051 3 9 -0.000001039 0.000001216 0.000000038 4 8 0.000001227 0.000000799 -0.000000129 5 1 0.000001233 0.000000787 -0.000000073 6 7 0.000000178 0.000002098 0.000000012 7 7 0.000000889 0.000001433 -0.000000220 8 7 0.000000268 0.000001902 -0.000000076 9 7 0.000000007 -0.000000099 -0.000000006 10 7 -0.000001040 -0.000001895 0.000000172 11 6 0.000000511 0.000001521 0.000000078 12 6 -0.000000135 0.000002082 -0.000000062 13 6 0.000000221 0.000001776 0.000000004 14 6 0.000000017 0.000000308 -0.000000023 15 6 0.000000023 0.000000586 0.000000073 16 6 -0.000000058 -0.000000444 0.000000040 17 6 -0.000000613 -0.000001101 -0.000000013 18 6 -0.000001127 -0.000000669 0.000000151 19 6 -0.000001565 -0.000000246 0.000000071 20 6 -0.000001385 0.000000370 0.000000162 21 6 0.000000226 0.000000656 -0.000000142 22 6 0.000000423 0.000000076 0.000000028 23 6 0.000001377 -0.000000732 -0.000000159 24 6 0.000000413 -0.000000577 -0.000000021 25 6 0.000000203 -0.000000828 -0.000000046 26 6 0.000000619 -0.000001264 -0.000000114 27 6 0.000000329 -0.000001424 0.000000088 28 6 -0.000000457 -0.000001426 0.000000061 29 6 -0.000000931 -0.000001045 0.000000120 30 6 -0.000000550 -0.000000875 0.000000064 31 6 -0.000000725 -0.000001835 -0.000000027 32 1 0.000001063 0.000001449 -0.000000092 33 1 -0.000000693 0.000002356 0.000000105 34 1 0.000000608 -0.000000662 -0.000000072 35 1 -0.000001627 -0.000001398 0.000000173 36 1 -0.000000451 0.000000899 0.000000088 37 1 0.000001655 -0.000001036 -0.000000161 38 1 0.000001243 -0.000001260 -0.000000092 39 1 0.000000705 -0.000001775 -0.000000075 40 1 -0.000001516 -0.000001050 0.000000126 41 1 -0.000000973 -0.000000533 0.000000063 42 1 -0.000000327 0.000001893 0.000000018 43 1 0.000000740 0.000002028 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000049 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 40 DE= 6.00D-11 DEPred=-1.40D-11 R=-4.30D+00 Trust test=-4.30D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00220 0.00278 0.00972 0.01075 Eigenvalues --- 0.01206 0.01467 0.01497 0.01566 0.01791 Eigenvalues --- 0.01868 0.01881 0.01952 0.02000 0.02092 Eigenvalues --- 0.02099 0.02135 0.02151 0.02158 0.02186 Eigenvalues --- 0.02191 0.02212 0.02219 0.02242 0.02354 Eigenvalues --- 0.02455 0.02470 0.02488 0.02545 0.02623 Eigenvalues --- 0.02837 0.03322 0.04406 0.05179 0.05183 Eigenvalues --- 0.05487 0.05797 0.06513 0.06621 0.06684 Eigenvalues --- 0.07675 0.08277 0.09140 0.10086 0.12200 Eigenvalues --- 0.13030 0.15230 0.15838 0.15956 0.15974 Eigenvalues --- 0.15992 0.15998 0.16005 0.16014 0.16138 Eigenvalues --- 0.16612 0.17623 0.18394 0.20642 0.20988 Eigenvalues --- 0.21995 0.22349 0.22796 0.22977 0.23851 Eigenvalues --- 0.23964 0.24211 0.24418 0.24565 0.24959 Eigenvalues --- 0.25000 0.25322 0.25574 0.26004 0.27488 Eigenvalues --- 0.29113 0.30029 0.30484 0.31474 0.32325 Eigenvalues --- 0.32910 0.33298 0.34351 0.34777 0.34992 Eigenvalues --- 0.35067 0.35129 0.35275 0.35373 0.35406 Eigenvalues --- 0.35435 0.35537 0.35639 0.35744 0.35808 Eigenvalues --- 0.35984 0.36173 0.36390 0.40199 0.40959 Eigenvalues --- 0.42003 0.42556 0.44233 0.45824 0.46308 Eigenvalues --- 0.46684 0.47871 0.48477 0.48756 0.49794 Eigenvalues --- 0.50357 0.51256 0.52003 0.52629 0.53662 Eigenvalues --- 0.55129 0.56779 0.57047 0.58070 0.60692 Eigenvalues --- 0.64405 0.66482 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.61840471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64668240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 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2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 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0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 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=-1.049826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726254 5.241559 7.313085 2 9 0 -1.081847 8.017222 3.886845 3 9 0 3.941681 9.708343 4.064339 4 8 0 3.113901 5.632915 4.849578 5 1 0 3.282472 5.418424 3.910383 6 7 0 5.207432 7.486107 0.927561 7 7 0 4.350357 6.048697 2.434524 8 7 0 4.957703 7.084134 3.062214 9 7 0 2.066879 7.504836 8.473769 10 7 0 -0.539501 9.410688 15.374375 11 6 0 4.524219 6.338770 1.157619 12 6 0 5.457647 7.928340 2.149259 13 6 0 4.960712 7.154505 4.513447 14 6 0 3.562374 6.916838 5.053811 15 6 0 2.450015 8.030575 4.955222 16 6 0 1.092104 7.559630 4.616750 17 6 0 0.152608 8.435599 4.211267 18 6 0 0.395084 9.854217 4.354252 19 6 0 1.684762 10.264455 4.333355 20 6 0 2.693079 9.394719 4.472197 21 6 0 3.118962 7.538267 6.306812 22 6 0 2.337685 6.872027 7.368986 23 6 0 1.066155 5.465773 8.879135 24 6 0 1.345602 6.720377 9.345926 25 6 0 0.942363 7.281871 10.649959 26 6 0 0.409153 6.470516 11.659463 27 6 0 0.024284 7.012879 12.874906 28 6 0 0.175025 8.386307 13.099511 29 6 0 0.713251 9.206755 12.102090 30 6 0 1.092511 8.653112 10.889363 31 6 0 -0.220049 8.952811 14.357623 32 1 0 4.145228 5.699405 0.373720 33 1 0 5.983072 8.833393 2.414286 34 1 0 0.855988 6.507995 4.712370 35 1 0 -0.443548 10.491749 4.629364 36 1 0 3.764680 8.310622 6.711808 37 1 0 0.507933 4.673842 9.356464 38 1 0 0.300757 5.402560 11.506671 39 1 0 -0.386267 6.377450 13.651156 40 1 0 0.830651 10.269931 12.278245 41 1 0 1.509692 9.282278 10.112402 42 1 0 5.360189 8.120782 4.807209 43 1 0 5.603748 6.364723 4.909679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227701 0.000000 3 F 5.951019 5.303511 0.000000 4 O 2.854399 4.920984 4.232131 0.000000 5 H 3.745862 5.079526 4.343002 0.978013 0.000000 6 N 7.611276 6.970974 4.047201 4.816576 4.108286 7 N 5.598013 5.957614 4.026949 2.744846 1.927636 8 N 5.648650 6.166590 2.987144 2.949629 2.510056 9 N 2.566249 5.587207 5.273841 4.211307 5.162875 10 N 9.354126 11.584439 12.169080 11.763940 12.726695 11 C 6.849981 6.457077 4.488027 4.014696 3.157005 12 C 6.914274 6.766985 3.022266 4.248981 3.759338 13 C 4.686049 6.135913 2.786074 2.416388 2.488806 14 C 3.358901 4.913394 2.985871 1.375245 1.905524 15 C 3.723165 3.689940 2.415294 2.490117 2.933941 16 C 3.611900 2.338421 3.611401 2.802518 3.143475 17 C 4.722238 1.343193 3.999818 4.126953 4.357743 18 C 5.639444 2.402986 3.561416 5.045465 5.311337 19 C 5.840377 3.592150 2.339940 4.874433 5.120117 20 C 5.123879 4.060812 1.350450 3.804035 4.058811 21 C 2.868290 4.871594 3.227194 2.398734 3.203645 22 C 1.742239 5.012981 4.640925 2.912959 3.868788 23 C 1.714210 6.003896 7.032091 4.523111 5.440846 24 C 2.542487 6.113582 6.600207 4.952435 5.915377 25 C 3.988995 7.097737 7.632435 6.409295 7.373631 26 C 4.704900 8.064053 8.980433 7.375078 8.331332 27 C 6.080142 9.111392 10.011874 8.709531 9.670613 28 C 6.765979 9.305329 9.877743 9.180390 10.144192 29 C 6.299486 8.492797 8.676393 8.434121 9.383838 30 C 4.982979 7.359853 7.470758 7.048873 7.997831 31 C 8.196767 10.547758 11.128455 10.608481 11.571706 32 H 7.363141 6.710934 5.452860 4.593621 3.651203 33 H 7.417547 7.262757 2.766855 4.940228 4.603647 34 H 3.020752 2.591228 4.492625 2.425441 2.778160 35 H 6.282905 2.661210 4.490347 6.025961 6.335518 36 H 3.733077 5.617412 2.999007 3.325888 4.055283 37 H 2.445814 6.604720 8.071147 5.293668 6.157294 38 H 4.432169 8.173726 9.337258 7.230749 8.160543 39 H 6.776735 9.925444 11.033270 9.501226 10.452848 40 H 7.123162 8.896512 8.801258 9.049876 9.978460 41 H 4.920415 6.861049 6.532623 6.602171 7.519120 42 H 5.270183 6.508273 2.254854 3.352176 3.524762 43 H 4.698172 6.962336 3.828428 2.595861 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618692 6.149698 0.000000 10 N 15.666579 14.235639 13.682888 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188608 14.596809 13 C 3.609627 2.432542 1.452941 4.917434 12.381538 14 C 4.478417 2.869712 2.437497 3.778672 11.382386 15 C 4.911400 3.727339 3.281422 3.578179 10.927061 16 C 5.527337 4.202528 4.193511 3.978666 11.036985 17 C 6.102090 5.145406 5.122081 4.764418 11.226968 18 C 6.364657 5.814767 5.491832 5.028411 11.068572 19 C 5.632748 5.337000 4.737340 4.990445 11.295149 20 C 4.746495 4.253768 3.529218 4.469493 11.371338 21 C 5.770681 4.327789 3.756943 2.409087 9.955452 22 C 7.078453 5.392368 5.045569 1.301664 8.877458 23 C 9.190182 7.256638 7.183301 2.307281 7.767150 24 C 9.293489 7.566187 7.257040 1.377053 6.865390 25 C 10.618735 8.979337 8.586963 2.459685 5.389610 26 C 11.799518 10.040443 9.745693 3.737180 4.831680 27 C 13.031808 11.342227 10.983289 4.876907 3.509229 28 C 13.201963 11.689301 11.194507 5.074799 2.595171 29 C 12.166692 10.801097 10.209812 4.230077 3.509818 30 C 10.841216 9.427663 8.869366 2.846581 4.832466 31 C 14.559372 13.095143 12.565323 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147444 33 H 2.151080 3.228111 2.128638 7.336141 14.520370 34 H 5.849492 4.196445 4.458589 4.075300 11.137835 35 H 7.393971 6.894893 6.575813 5.477531 10.799683 36 H 6.018211 4.873856 4.030771 2.576107 9.735307 37 H 10.051892 8.035403 8.076357 3.350222 7.729817 38 H 11.846273 9.955933 9.788957 4.091117 5.632962 39 H 13.943043 12.180169 11.882050 5.839029 3.491918 40 H 12.479740 11.274129 10.588536 4.862926 3.493084 41 H 10.062843 8.802001 8.150201 2.480902 5.648367 42 H 3.934185 3.308009 2.069213 4.966784 12.171081 43 H 4.155939 2.792357 2.085199 5.148984 12.511086 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612702 1.517837 0.000000 15 C 4.646107 4.114575 2.695601 1.577172 0.000000 16 C 5.023495 5.028164 3.891135 2.589680 1.476576 17 C 5.729959 5.714248 4.985015 3.826620 2.448590 18 C 6.294965 5.848123 5.306482 4.375992 2.812398 19 C 5.792997 4.945945 4.520627 3.905256 2.441834 20 C 4.866037 3.897325 3.187855 2.689581 1.467407 21 C 5.470623 4.786110 2.599130 1.467242 1.586395 22 C 6.606540 6.172156 3.887695 2.619524 2.679759 23 C 8.505418 8.404800 6.089222 4.792682 4.887777 24 C 8.791905 8.376163 6.050649 4.834762 4.713240 25 C 10.189389 9.647155 7.336221 6.189877 5.938316 26 C 11.280064 10.865382 8.500005 7.333256 7.179536 27 C 12.569751 12.058151 9.710941 8.584686 8.345134 28 C 12.873098 12.166505 9.906595 8.852500 8.463543 29 C 11.938604 11.099661 8.935333 7.939739 7.448320 30 C 10.575425 9.796383 7.606649 6.570276 6.119182 31 C 14.268195 13.502959 11.268629 10.247576 9.817581 32 H 1.080240 3.137377 4.463145 4.870844 5.412787 33 H 3.151287 1.079551 2.875824 4.062026 4.425310 34 H 5.110852 5.455473 4.160085 2.758308 2.217691 35 H 7.347037 6.895367 6.352689 5.385866 3.812646 36 H 5.942568 4.881509 2.756790 2.175434 2.211868 37 H 9.280280 9.329268 7.031056 5.733538 5.866027 38 H 11.216817 10.978808 8.584269 7.387190 7.378838 39 H 13.423965 12.994238 10.615636 9.476130 9.294976 40 H 12.359805 11.379301 9.330347 8.420094 7.827114 41 H 9.896451 8.990614 6.912688 5.949634 5.389570 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904358 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639113 3.741092 4.073773 3.658355 2.644542 22 C 3.098237 4.146144 4.664310 4.598906 3.857677 23 C 4.748983 5.607444 6.339034 6.638836 6.124100 24 C 4.809752 5.543460 5.970030 6.148284 5.720231 25 C 6.041455 6.588744 6.822932 7.024703 6.759725 26 C 7.159077 7.707333 8.050822 8.348234 8.088515 27 C 8.344838 8.780618 8.989564 9.289135 9.132423 28 C 8.572144 8.888409 8.870329 9.091328 9.043674 29 C 7.673777 7.948213 7.781352 7.900368 7.884816 30 C 6.367210 6.747421 6.681073 6.777052 6.655210 31 C 9.927099 10.166362 10.062721 10.287598 10.315195 32 H 5.548451 6.176936 6.868091 6.524744 5.706277 33 H 5.513156 6.114057 6.002596 4.919983 3.920987 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392600 3.714911 2.709142 37 H 5.579778 6.383583 7.202163 7.607332 7.135658 38 H 7.262932 7.902164 8.425156 8.775532 8.434712 39 H 9.230580 9.676666 9.956448 10.306279 10.140985 40 H 8.130964 8.300641 7.946836 7.990670 8.072733 41 H 5.774433 6.114077 5.892857 5.864529 5.764110 42 H 4.309027 5.251015 5.278469 4.281196 2.974664 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028429 2.508350 1.400610 27 C 7.279624 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492808 5.521958 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295730 7.319563 9.048611 9.454141 10.879505 33 H 5.003223 6.456381 8.792680 8.603407 9.779687 34 H 2.953770 3.063585 4.300271 4.664190 5.988431 35 H 4.922231 5.323831 6.752791 6.298433 6.962156 36 H 1.085130 2.130201 4.480236 3.914000 4.953063 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288248 4.840335 2.737476 2.738094 2.162735 39 H 8.220311 6.865142 5.070786 4.653168 3.404471 40 H 6.953874 6.157737 5.889766 4.632817 3.404746 41 H 4.484846 3.744491 4.035267 2.679132 2.147664 42 H 2.758846 4.154229 6.486014 6.219164 7.372834 43 H 3.082750 4.119796 6.095445 6.159431 7.451207 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228267 13.598812 12.713561 11.341173 33 H 11.051021 12.175632 12.169936 11.034671 9.786573 34 H 6.961549 8.220318 8.621826 7.868395 6.543142 35 H 8.143690 8.961605 8.749794 7.670139 6.702809 36 H 6.254986 7.325195 7.327626 6.258548 4.970890 37 H 2.922600 4.252580 5.282387 5.303575 4.304195 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613334 9.735865 9.783594 8.717148 7.449097 43 H 8.517898 9.746556 10.031509 9.150130 7.832279 31 32 33 34 35 31 C 0.000000 32 H 15.006326 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008291 5.504253 6.080762 0.000000 35 H 9.851766 7.882508 6.997011 4.191179 0.000000 36 H 8.645748 6.865466 4.864488 3.963295 5.177168 37 H 6.622017 9.745327 9.771021 5.005284 7.556377 38 H 4.582952 11.781794 11.257477 6.905997 8.587851 39 H 2.675669 14.045800 13.147904 9.025637 9.915819 40 H 2.676301 13.175501 11.220908 8.449572 7.757458 41 H 4.595917 10.706304 8.914798 6.106089 5.944886 42 H 11.092418 5.195673 2.573301 4.785176 6.271880 43 H 11.396423 4.810910 3.530610 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591381 2.279768 0.000000 39 H 8.313968 4.705980 2.453819 0.000000 40 H 6.590344 6.321167 4.956552 4.303159 0.000000 41 H 4.194416 4.776259 4.296245 4.955347 2.475365 42 H 2.491824 7.491429 8.824362 10.690012 8.997329 43 H 3.227439 6.971392 8.518672 10.596880 9.608791 41 42 43 41 H 0.000000 42 H 6.657362 0.000000 43 H 7.234760 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258420 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8528524003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8187049854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2354 1839. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1950 1825. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001307 -0.000000304 -0.000000125 2 9 -0.000000255 -0.000001676 0.000000040 3 9 -0.000001114 0.000001141 0.000000061 4 8 0.000001071 0.000000692 -0.000000099 5 1 0.000001231 0.000000769 -0.000000112 6 7 0.000000054 0.000002029 -0.000000092 7 7 0.000000903 0.000001470 -0.000000080 8 7 0.000000305 0.000001786 0.000000082 9 7 0.000000058 -0.000000127 0.000000004 10 7 -0.000001006 -0.000001948 0.000000103 11 6 0.000000687 0.000001653 -0.000000042 12 6 -0.000000248 0.000002023 -0.000000029 13 6 0.000000222 0.000001745 -0.000000081 14 6 0.000000407 0.000000781 -0.000000074 15 6 -0.000000309 0.000000264 -0.000000021 16 6 0.000000033 -0.000000485 0.000000031 17 6 -0.000000473 -0.000001004 0.000000036 18 6 -0.000001374 -0.000000895 0.000000093 19 6 -0.000001519 -0.000000014 0.000000091 20 6 -0.000001003 0.000000336 0.000000233 21 6 0.000000001 0.000000563 0.000000008 22 6 0.000000390 0.000000091 0.000000011 23 6 0.000001192 -0.000000709 -0.000000153 24 6 0.000000527 -0.000000567 -0.000000031 25 6 0.000000168 -0.000000883 -0.000000019 26 6 0.000000652 -0.000001239 -0.000000068 27 6 0.000000311 -0.000001496 -0.000000027 28 6 -0.000000436 -0.000001406 0.000000052 29 6 -0.000000896 -0.000001079 0.000000126 30 6 -0.000000594 -0.000000821 0.000000039 31 6 -0.000000762 -0.000001744 0.000000057 32 1 0.000001061 0.000001458 -0.000000095 33 1 -0.000000704 0.000002388 0.000000073 34 1 0.000000618 -0.000000605 -0.000000062 35 1 -0.000001621 -0.000001364 0.000000163 36 1 -0.000000388 0.000000916 0.000000038 37 1 0.000001649 -0.000001058 -0.000000154 38 1 0.000001205 -0.000001271 -0.000000114 39 1 0.000000670 -0.000001780 -0.000000069 40 1 -0.000001470 -0.000001035 0.000000145 41 1 -0.000000921 -0.000000535 0.000000094 42 1 -0.000000313 0.000001901 0.000000025 43 1 0.000000684 0.000002037 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000034 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 41 DE= 8.19D-12 DEPred=-1.05D-11 R=-7.80D-01 Trust test=-7.80D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00140 0.00192 0.00284 0.00982 0.01077 Eigenvalues --- 0.01209 0.01469 0.01497 0.01575 0.01791 Eigenvalues --- 0.01866 0.01881 0.01949 0.02007 0.02093 Eigenvalues --- 0.02099 0.02142 0.02151 0.02158 0.02186 Eigenvalues --- 0.02192 0.02212 0.02220 0.02243 0.02355 Eigenvalues --- 0.02447 0.02459 0.02488 0.02544 0.02628 Eigenvalues --- 0.02827 0.03325 0.04608 0.05185 0.05209 Eigenvalues --- 0.05494 0.05818 0.06533 0.06678 0.06717 Eigenvalues --- 0.07729 0.08275 0.09162 0.10164 0.12158 Eigenvalues --- 0.13000 0.15283 0.15841 0.15960 0.15992 Eigenvalues --- 0.15998 0.16004 0.16010 0.16020 0.16148 Eigenvalues --- 0.16648 0.17668 0.18408 0.20627 0.21000 Eigenvalues --- 0.21997 0.22405 0.22773 0.22983 0.23853 Eigenvalues --- 0.23954 0.24244 0.24476 0.24572 0.24966 Eigenvalues --- 0.25001 0.25338 0.25649 0.26006 0.27553 Eigenvalues --- 0.29114 0.30094 0.30531 0.31532 0.32297 Eigenvalues --- 0.32842 0.33307 0.34385 0.34789 0.34992 Eigenvalues --- 0.35081 0.35130 0.35276 0.35369 0.35407 Eigenvalues --- 0.35434 0.35545 0.35636 0.35746 0.35807 Eigenvalues --- 0.35984 0.36188 0.36417 0.40247 0.41260 Eigenvalues --- 0.42012 0.42556 0.44041 0.45826 0.46409 Eigenvalues --- 0.46685 0.47877 0.48400 0.48847 0.49717 Eigenvalues --- 0.50486 0.51243 0.52071 0.52760 0.53650 Eigenvalues --- 0.55181 0.56726 0.57053 0.58127 0.60684 Eigenvalues --- 0.64420 0.66568 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.86850042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40113797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29235 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 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2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 -0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 -0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11312 -0.00000 0.00000 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0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.355193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726203 5.241584 7.313067 2 9 0 -1.081852 8.017148 3.886775 3 9 0 3.941644 9.708355 4.064332 4 8 0 3.113922 5.632919 4.849593 5 1 0 3.282503 5.418422 3.910401 6 7 0 5.207454 7.486116 0.927579 7 7 0 4.350395 6.048700 2.434547 8 7 0 4.957717 7.084153 3.062233 9 7 0 2.066869 7.504843 8.473772 10 7 0 -0.539420 9.410673 15.374418 11 6 0 4.524261 6.338767 1.157641 12 6 0 5.457651 7.928362 2.149276 13 6 0 4.960711 7.154536 4.513466 14 6 0 3.562372 6.916853 5.053818 15 6 0 2.449994 8.030567 4.955203 16 6 0 1.092096 7.559597 4.616713 17 6 0 0.152591 8.435548 4.211212 18 6 0 0.395040 9.854171 4.354194 19 6 0 1.684711 10.264431 4.333314 20 6 0 2.693042 9.394713 4.472174 21 6 0 3.118933 7.538285 6.306807 22 6 0 2.337659 6.872042 7.368981 23 6 0 1.066112 5.465794 8.879121 24 6 0 1.345583 6.720388 9.345925 25 6 0 0.942362 7.281876 10.649966 26 6 0 0.409076 6.470532 11.659439 27 6 0 0.024228 7.012890 12.874892 28 6 0 0.175066 8.386301 13.099537 29 6 0 0.713369 9.206736 12.102147 30 6 0 1.092607 8.653099 10.889410 31 6 0 -0.219985 8.952800 14.357658 32 1 0 4.145288 5.699389 0.373744 33 1 0 5.983056 8.833428 2.414299 34 1 0 0.855997 6.507958 4.712333 35 1 0 -0.443607 10.491689 4.629292 36 1 0 3.764631 8.310658 6.711802 37 1 0 0.507883 4.673865 9.356445 38 1 0 0.300600 5.402589 11.506616 39 1 0 -0.386384 6.377471 13.651116 40 1 0 0.830845 10.269899 12.278333 41 1 0 1.509846 9.282257 10.112473 42 1 0 5.360171 8.120822 4.807223 43 1 0 5.603756 6.364768 4.909711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227658 0.000000 3 F 5.951009 5.303510 0.000000 4 O 2.854402 4.920984 4.232132 0.000000 5 H 3.745861 5.079520 4.343005 0.978013 0.000000 6 N 7.611273 6.970953 4.047201 4.816576 4.108287 7 N 5.598016 5.957605 4.026953 2.744847 1.927639 8 N 5.648658 6.166582 2.987147 2.949629 2.510058 9 N 2.566249 5.587258 5.273842 4.211306 5.162875 10 N 9.354128 11.584563 12.169084 11.763939 12.726697 11 C 6.849979 6.457061 4.488031 4.014696 3.157006 12 C 6.914277 6.766970 3.022266 4.248981 3.759339 13 C 4.686065 6.135911 2.786074 2.416388 2.488808 14 C 3.358906 4.913395 2.985869 1.375246 1.905524 15 C 3.723147 3.689940 2.415294 2.490114 2.933937 16 C 3.611869 2.338421 3.611400 2.802517 3.143468 17 C 4.722199 1.343193 3.999817 4.126952 4.357738 18 C 5.639405 2.402986 3.561416 5.045464 5.311334 19 C 5.840346 3.592151 2.339940 4.874432 5.120117 20 C 5.123859 4.060812 1.350450 3.804035 4.058811 21 C 2.868291 4.871597 3.227190 2.398732 3.203644 22 C 1.742239 5.012992 4.640921 2.912958 3.868787 23 C 1.714210 6.003889 7.032084 4.523113 5.440846 24 C 2.542488 6.113620 6.600205 4.952435 5.915377 25 C 3.988996 7.097804 7.632436 6.409294 7.373632 26 C 4.704900 8.064069 8.980434 7.375079 8.331333 27 C 6.080142 9.111432 10.011875 8.709532 9.670614 28 C 6.765981 9.305434 9.877746 9.180389 10.144194 29 C 6.299488 8.492955 8.676397 8.434119 9.383841 30 C 4.982982 7.360001 7.470761 7.048871 7.997834 31 C 8.196769 10.547875 11.128458 10.608480 11.571708 32 H 7.363136 6.710915 5.452864 4.593622 3.651204 33 H 7.417551 7.262742 2.766852 4.940227 4.603648 34 H 3.020725 2.591227 4.492624 2.425440 2.778150 35 H 6.282860 2.661210 4.490347 6.025959 6.335514 36 H 3.733085 5.617413 2.998998 3.325887 4.055283 37 H 2.445813 6.604703 8.071138 5.293670 6.157294 38 H 4.432169 8.173682 9.337260 7.230753 8.160544 39 H 6.776734 9.925452 11.033271 9.501227 10.452848 40 H 7.123165 8.896715 8.801262 9.049872 9.978463 41 H 4.920419 6.861248 6.532627 6.602169 7.519124 42 H 5.270198 6.508274 2.254855 3.352176 3.524763 43 H 4.698199 6.962335 3.828428 2.595860 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618692 6.149694 0.000000 10 N 15.666576 14.235638 13.682876 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401111 12 C 1.323149 2.200119 1.340192 7.188604 14.596797 13 C 3.609627 2.432542 1.452941 4.917425 12.381513 14 C 4.478414 2.869712 2.437496 3.778671 11.382382 15 C 4.911391 3.727335 3.281419 3.578198 10.927091 16 C 5.527321 4.202520 4.193505 3.978704 11.037053 17 C 6.102073 5.145400 5.122075 4.764461 11.227062 18 C 6.364644 5.814764 5.491829 5.028447 11.068661 19 C 5.632742 5.337000 4.737339 4.990468 11.295204 20 C 4.746489 4.253768 3.529218 4.469507 11.371367 21 C 5.770679 4.327789 3.756943 2.409086 9.955448 22 C 7.078450 5.392368 5.045569 1.301664 8.877457 23 C 9.190181 7.256641 7.183304 2.307281 7.767154 24 C 9.293488 7.566188 7.257039 1.377053 6.865391 25 C 10.618734 8.979338 8.586958 2.459685 5.389610 26 C 11.799519 10.040447 9.745697 3.737185 4.831680 27 C 13.031809 11.342230 10.983290 4.876910 3.509229 28 C 13.201962 11.689301 11.194498 5.074798 2.595171 29 C 12.166688 10.801095 10.209794 4.230072 3.509818 30 C 10.841212 9.427661 8.869350 2.846574 4.832466 31 C 14.559370 13.095142 12.565312 6.476603 1.159951 32 H 2.151121 2.100238 3.131387 8.555113 16.147456 33 H 2.151080 3.228111 2.128639 7.336135 14.520350 34 H 5.849473 4.196433 4.458580 4.075343 11.137908 35 H 7.393959 6.894890 6.575810 5.477570 10.799792 36 H 6.018209 4.873857 4.030772 2.576096 9.735286 37 H 10.051890 8.035406 8.076361 3.350222 7.729824 38 H 11.846279 9.955940 9.788973 4.091127 5.632961 39 H 13.943045 12.180172 11.882056 5.839033 3.491919 40 H 12.479734 11.274124 10.588510 4.862917 3.493084 41 H 10.062838 8.801997 8.150176 2.480890 5.648366 42 H 3.934185 3.308009 2.069213 4.966774 12.171051 43 H 4.155942 2.792356 2.085199 5.148968 12.511044 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612699 1.517837 0.000000 15 C 4.646100 4.114568 2.695601 1.577171 0.000000 16 C 5.023481 5.028151 3.891133 2.589680 1.476576 17 C 5.729946 5.714234 4.985014 3.826620 2.448590 18 C 6.294957 5.848114 5.306482 4.375991 2.812398 19 C 5.792994 4.945939 4.520628 3.905254 2.441834 20 C 4.866035 3.897320 3.187856 2.689579 1.467407 21 C 5.470622 4.786108 2.599132 1.467242 1.586396 22 C 6.606539 6.172154 3.887695 2.619525 2.679762 23 C 8.505418 8.404801 6.089229 4.792685 4.887773 24 C 8.791907 8.376160 6.050645 4.834763 4.713251 25 C 10.189391 9.647150 7.336210 6.189876 5.938334 26 C 11.280066 10.865385 8.500011 7.333261 7.179543 27 C 12.569753 12.058151 9.710941 8.584689 8.345147 28 C 12.873102 12.166496 9.906577 8.852497 8.463570 29 C 11.938608 11.099644 8.935297 7.939731 7.448359 30 C 10.575430 9.796366 7.606615 6.570268 6.119220 31 C 14.268199 13.502948 11.268607 10.247573 9.817610 32 H 1.080240 3.137377 4.463145 4.870842 5.412780 33 H 3.151286 1.079551 2.875824 4.062023 4.425303 34 H 5.110834 5.455459 4.160083 2.758310 2.217691 35 H 7.347029 6.895358 6.352689 5.385865 3.812646 36 H 5.942566 4.881507 2.756793 2.175434 2.211868 37 H 9.280279 9.329268 7.031064 5.733542 5.866019 38 H 11.216819 10.978821 8.584295 7.387202 7.378833 39 H 13.423966 12.994243 10.615645 9.476136 9.294981 40 H 12.359810 11.379276 9.330297 8.420081 7.827163 41 H 9.896457 8.990590 6.912637 5.949621 5.389623 42 H 4.146555 2.666688 1.086079 2.177712 2.915334 43 H 3.904359 3.175874 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639117 3.741093 4.073772 3.658352 2.644539 22 C 3.098248 4.146152 4.664312 4.598905 3.857676 23 C 4.748980 5.607436 6.339019 6.638821 6.124091 24 C 4.809779 5.543490 5.970051 6.148294 5.720237 25 C 6.041497 6.588797 6.822977 7.024729 6.759740 26 C 7.159090 7.707345 8.050827 8.348235 8.088518 27 C 8.344863 8.780648 8.989587 9.289148 9.132432 28 C 8.572204 8.888490 8.870403 9.091373 9.043699 29 C 7.673866 7.948337 7.781471 7.900443 7.884855 30 C 6.367297 6.747539 6.681185 6.777122 6.655246 31 C 9.927164 10.166451 10.062804 10.287649 10.315222 32 H 5.548437 6.176921 6.868083 6.524741 5.706275 33 H 5.513144 6.114043 6.002585 4.919975 3.920980 34 H 1.082049 2.112227 3.396747 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477921 4.394927 4.392596 3.714903 2.709136 37 H 5.579769 6.383566 7.202141 7.607313 7.135646 38 H 7.262914 7.902131 8.425120 8.775508 8.434703 39 H 9.230589 9.676672 9.956447 10.306277 10.140987 40 H 8.131076 8.300802 7.946995 7.990772 8.072784 41 H 5.774552 6.114241 5.893018 5.864634 5.764163 42 H 4.309029 5.251016 5.278471 4.281198 2.974666 43 H 4.676381 5.872923 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612473 2.217098 1.367485 0.000000 25 C 4.864795 3.588827 2.539559 1.475933 0.000000 26 C 6.093775 4.721088 3.028426 2.508350 1.400610 27 C 7.279627 5.973847 4.409672 3.779569 2.421904 28 C 7.451621 6.309442 5.209148 4.270243 2.794440 29 C 6.492798 5.521954 4.950452 3.765419 2.422056 30 C 5.133133 4.137117 3.768405 2.486306 1.400057 31 C 8.829803 7.727400 6.620243 5.705448 4.229660 32 H 6.295728 7.319562 9.048610 9.454143 10.879510 33 H 5.003220 6.456379 8.792680 8.603402 9.779679 34 H 2.953777 3.063602 4.300277 4.664225 5.988480 35 H 4.922229 5.323832 6.752772 6.298456 6.962208 36 H 1.085130 2.130199 4.480237 3.913995 4.953052 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288260 4.840344 2.737469 2.738096 2.162736 39 H 8.220317 6.865147 5.070783 4.653168 3.404471 40 H 6.953860 6.157731 5.889772 4.632817 3.404746 41 H 4.484829 3.744484 4.035275 2.679132 2.147664 42 H 2.758849 4.154230 6.486021 6.219159 7.372822 43 H 3.082753 4.119796 6.095456 6.159423 7.451188 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913055 13.228270 13.598822 12.713576 11.341186 33 H 11.051025 12.175631 12.169920 11.034644 9.786548 34 H 6.961568 8.220350 8.621892 7.868488 6.543233 35 H 8.143694 8.961631 8.749884 7.670285 6.702943 36 H 6.254992 7.325195 7.327609 6.258513 4.970854 37 H 2.922595 4.252579 5.282394 5.303586 4.304206 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613342 9.735865 9.783570 8.717103 7.449055 43 H 8.517905 9.746553 10.031476 9.150071 7.832223 31 32 33 34 35 31 C 0.000000 32 H 15.006337 0.000000 33 H 13.458670 4.166948 0.000000 34 H 10.008361 5.504233 6.080749 0.000000 35 H 9.851868 7.882499 6.997000 4.191179 0.000000 36 H 8.645729 6.865465 4.864486 3.963301 5.177163 37 H 6.622024 9.745324 9.771022 5.005283 7.556348 38 H 4.582951 11.781790 11.257495 6.905982 8.587804 39 H 2.675670 14.045799 13.147911 9.025652 9.915815 40 H 2.676301 13.175520 11.220868 8.449685 7.757657 41 H 4.595917 10.706323 8.914760 6.106207 5.945081 42 H 11.092391 5.195673 2.573301 4.785177 6.271882 43 H 11.396384 4.810910 3.530614 4.754017 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552189 0.000000 38 H 6.591405 2.279746 0.000000 39 H 8.313978 4.705974 2.453818 0.000000 40 H 6.590295 6.321181 4.956552 4.303159 0.000000 41 H 4.194357 4.776273 4.296246 4.955347 2.475364 42 H 2.491827 7.491437 8.824393 10.690024 8.997266 43 H 3.227444 6.971407 8.518709 10.596891 9.608710 41 42 43 41 H 0.000000 42 H 6.657298 0.000000 43 H 7.234679 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258408 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8521857588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8180383620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000022 -0.000028 0.000018 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2246 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2462 1706. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001266 -0.000000384 -0.000000133 2 9 -0.000000130 -0.000001631 0.000000033 3 9 -0.000001106 0.000001216 0.000000072 4 8 0.000001295 0.000000887 -0.000000223 5 1 0.000001253 0.000000799 0.000000016 6 7 0.000000208 0.000002092 0.000000101 7 7 0.000000875 0.000001433 -0.000000238 8 7 0.000000342 0.000001865 0.000000031 9 7 0.000000024 -0.000000105 -0.000000089 10 7 -0.000001053 -0.000001874 0.000000209 11 6 0.000000528 0.000001477 0.000000033 12 6 -0.000000247 0.000002174 -0.000000187 13 6 0.000000282 0.000001863 -0.000000054 14 6 -0.000000199 -0.000000102 0.000000054 15 6 0.000000094 0.000000959 0.000000086 16 6 -0.000000106 -0.000000398 0.000000016 17 6 -0.000000600 -0.000001290 0.000000023 18 6 -0.000001098 -0.000000626 0.000000192 19 6 -0.000001481 -0.000000223 0.000000059 20 6 -0.000001416 0.000000217 0.000000098 21 6 0.000000376 0.000000732 -0.000000247 22 6 0.000000318 0.000000088 0.000000070 23 6 0.000001390 -0.000000765 -0.000000157 24 6 0.000000355 -0.000000570 -0.000000014 25 6 0.000000197 -0.000000833 -0.000000044 26 6 0.000000600 -0.000001260 -0.000000117 27 6 0.000000325 -0.000001439 0.000000134 28 6 -0.000000451 -0.000001456 0.000000053 29 6 -0.000000928 -0.000001016 0.000000070 30 6 -0.000000538 -0.000000847 0.000000101 31 6 -0.000000705 -0.000001874 -0.000000080 32 1 0.000001044 0.000001436 -0.000000084 33 1 -0.000000686 0.000002333 0.000000140 34 1 0.000000612 -0.000000634 -0.000000067 35 1 -0.000001666 -0.000001385 0.000000152 36 1 -0.000000458 0.000000839 0.000000131 37 1 0.000001658 -0.000001024 -0.000000146 38 1 0.000001276 -0.000001260 -0.000000077 39 1 0.000000739 -0.000001764 -0.000000074 40 1 -0.000001545 -0.000001053 0.000000123 41 1 -0.000001005 -0.000000539 0.000000070 42 1 -0.000000331 0.000001894 0.000000033 43 1 0.000000695 0.000002048 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 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 0.000000320 RMS 0.000000075 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 42 DE= 1.09D-11 DEPred=-2.36D-11 R=-4.63D-01 Trust test=-4.63D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00162 0.00225 0.00268 0.00968 0.01078 Eigenvalues --- 0.01212 0.01450 0.01501 0.01569 0.01791 Eigenvalues --- 0.01867 0.01881 0.01945 0.02003 0.02091 Eigenvalues --- 0.02099 0.02130 0.02151 0.02158 0.02186 Eigenvalues --- 0.02192 0.02212 0.02219 0.02243 0.02354 Eigenvalues --- 0.02457 0.02462 0.02491 0.02546 0.02627 Eigenvalues --- 0.02833 0.03330 0.04419 0.05187 0.05228 Eigenvalues --- 0.05491 0.05804 0.06537 0.06678 0.06703 Eigenvalues --- 0.07678 0.08270 0.09145 0.10156 0.12219 Eigenvalues --- 0.12974 0.15228 0.15836 0.15957 0.15974 Eigenvalues --- 0.15992 0.15998 0.16005 0.16013 0.16142 Eigenvalues --- 0.16646 0.17646 0.18407 0.20692 0.21011 Eigenvalues --- 0.21998 0.22371 0.22809 0.22978 0.23856 Eigenvalues --- 0.23945 0.24232 0.24410 0.24583 0.24957 Eigenvalues --- 0.25003 0.25357 0.25647 0.26010 0.27502 Eigenvalues --- 0.29098 0.30014 0.30474 0.31564 0.32349 Eigenvalues --- 0.32892 0.33310 0.34349 0.34774 0.34993 Eigenvalues --- 0.35063 0.35134 0.35276 0.35373 0.35410 Eigenvalues --- 0.35437 0.35536 0.35638 0.35746 0.35816 Eigenvalues --- 0.35984 0.36198 0.36409 0.40222 0.41028 Eigenvalues --- 0.42004 0.42556 0.44062 0.45825 0.46294 Eigenvalues --- 0.46682 0.47873 0.48451 0.48716 0.49748 Eigenvalues --- 0.50394 0.51250 0.52044 0.52775 0.53659 Eigenvalues --- 0.55270 0.56691 0.57070 0.58093 0.60705 Eigenvalues --- 0.64411 0.66593 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.80444833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38087 0.61913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 -0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 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-0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.495456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726235 5.241568 7.313079 2 9 0 -1.081848 8.017194 3.886817 3 9 0 3.941668 9.708348 4.064337 4 8 0 3.113909 5.632917 4.849584 5 1 0 3.282484 5.418423 3.910390 6 7 0 5.207440 7.486110 0.927568 7 7 0 4.350372 6.048698 2.434534 8 7 0 4.957708 7.084141 3.062222 9 7 0 2.066875 7.504839 8.473770 10 7 0 -0.539469 9.410681 15.374392 11 6 0 4.524235 6.338769 1.157628 12 6 0 5.457648 7.928349 2.149266 13 6 0 4.960711 7.154517 4.513454 14 6 0 3.562373 6.916844 5.053814 15 6 0 2.450007 8.030573 4.955216 16 6 0 1.092101 7.559618 4.616737 17 6 0 0.152602 8.435579 4.211245 18 6 0 0.395067 9.854200 4.354226 19 6 0 1.684742 10.264446 4.333337 20 6 0 2.693065 9.394717 4.472188 21 6 0 3.118951 7.538274 6.306810 22 6 0 2.337675 6.872033 7.368984 23 6 0 1.066140 5.465781 8.879130 24 6 0 1.345595 6.720381 9.345926 25 6 0 0.942362 7.281873 10.649962 26 6 0 0.409122 6.470522 11.659453 27 6 0 0.024262 7.012883 12.874901 28 6 0 0.175041 8.386304 13.099521 29 6 0 0.713297 9.206747 12.102113 30 6 0 1.092549 8.653107 10.889382 31 6 0 -0.220024 8.952806 14.357637 32 1 0 4.145251 5.699398 0.373730 33 1 0 5.983064 8.833407 2.414291 34 1 0 0.855991 6.507981 4.712358 35 1 0 -0.443571 10.491726 4.629331 36 1 0 3.764662 8.310636 6.711806 37 1 0 0.507916 4.673850 9.356458 38 1 0 0.300695 5.402571 11.506650 39 1 0 -0.386313 6.377458 13.651140 40 1 0 0.830727 10.269918 12.278280 41 1 0 1.509752 9.282270 10.112430 42 1 0 5.360181 8.120797 4.807215 43 1 0 5.603751 6.364741 4.909692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227686 0.000000 3 F 5.951015 5.303511 0.000000 4 O 2.854400 4.920983 4.232131 0.000000 5 H 3.745861 5.079524 4.343003 0.978013 0.000000 6 N 7.611274 6.970964 4.047201 4.816576 4.108286 7 N 5.598013 5.957610 4.026951 2.744846 1.927637 8 N 5.648653 6.166586 2.987145 2.949629 2.510056 9 N 2.566249 5.587227 5.273841 4.211307 5.162875 10 N 9.354127 11.584488 12.169081 11.763940 12.726696 11 C 6.849980 6.457070 4.488029 4.014696 3.157005 12 C 6.914275 6.766977 3.022266 4.248981 3.759338 13 C 4.686055 6.135912 2.786073 2.416388 2.488806 14 C 3.358903 4.913394 2.985870 1.375245 1.905524 15 C 3.723159 3.689940 2.415294 2.490116 2.933940 16 C 3.611889 2.338421 3.611401 2.802518 3.143473 17 C 4.722225 1.343193 3.999817 4.126952 4.357741 18 C 5.639431 2.402986 3.561416 5.045464 5.311335 19 C 5.840367 3.592151 2.339940 4.874433 5.120118 20 C 5.123872 4.060812 1.350450 3.804035 4.058811 21 C 2.868291 4.871595 3.227191 2.398733 3.203645 22 C 1.742239 5.012986 4.640923 2.912959 3.868788 23 C 1.714210 6.003895 7.032088 4.523112 5.440846 24 C 2.542487 6.113598 6.600206 4.952435 5.915377 25 C 3.988996 7.097764 7.632435 6.409294 7.373631 26 C 4.704900 8.064060 8.980433 7.375078 8.331333 27 C 6.080142 9.111409 10.011874 8.709531 9.670613 28 C 6.765980 9.305371 9.877744 9.180390 10.144193 29 C 6.299487 8.492860 8.676394 8.434120 9.383840 30 C 4.982980 7.359912 7.470759 7.048873 7.997832 31 C 8.196768 10.547805 11.128456 10.608480 11.571706 32 H 7.363139 6.710926 5.452862 4.593621 3.651203 33 H 7.417548 7.262749 2.766853 4.940227 4.603647 34 H 3.020741 2.591227 4.492625 2.425441 2.778158 35 H 6.282891 2.661210 4.490347 6.025961 6.335517 36 H 3.733080 5.617413 2.999003 3.325888 4.055283 37 H 2.445814 6.604716 8.071143 5.293668 6.157294 38 H 4.432169 8.173710 9.337258 7.230751 8.160544 39 H 6.776735 9.925448 11.033269 9.501226 10.452848 40 H 7.123163 8.896593 8.801259 9.049874 9.978461 41 H 4.920417 6.861128 6.532624 6.602170 7.519122 42 H 5.270188 6.508272 2.254853 3.352176 3.524762 43 H 4.698182 6.962335 3.828427 2.595861 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618692 6.149696 0.000000 10 N 15.666578 14.235639 13.682883 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401108 12 C 1.323149 2.200119 1.340192 7.188606 14.596804 13 C 3.609627 2.432542 1.452941 4.917430 12.381528 14 C 4.478416 2.869712 2.437497 3.778671 11.382384 15 C 4.911397 3.727338 3.281421 3.578186 10.927072 16 C 5.527330 4.202525 4.193509 3.978680 11.037011 17 C 6.102082 5.145403 5.122078 4.764435 11.227005 18 C 6.364650 5.814766 5.491830 5.028427 11.068610 19 C 5.632744 5.336999 4.737339 4.990456 11.295173 20 C 4.746492 4.253768 3.529218 4.469499 11.371350 21 C 5.770680 4.327789 3.756943 2.409087 9.955450 22 C 7.078452 5.392368 5.045569 1.301664 8.877457 23 C 9.190181 7.256638 7.183302 2.307281 7.767152 24 C 9.293489 7.566187 7.257040 1.377053 6.865390 25 C 10.618735 8.979338 8.586961 2.459685 5.389610 26 C 11.799518 10.040445 9.745694 3.737182 4.831680 27 C 13.031808 11.342228 10.983289 4.876908 3.509229 28 C 13.201963 11.689301 11.194504 5.074799 2.595171 29 C 12.166690 10.801096 10.209805 4.230075 3.509818 30 C 10.841214 9.427662 8.869360 2.846578 4.832465 31 C 14.559371 13.095142 12.565318 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147449 33 H 2.151080 3.228111 2.128638 7.336139 14.520362 34 H 5.849485 4.196442 4.458587 4.075315 11.137861 35 H 7.393964 6.894891 6.575811 5.477549 10.799731 36 H 6.018210 4.873856 4.030771 2.576103 9.735299 37 H 10.051891 8.035404 8.076358 3.350222 7.729820 38 H 11.846275 9.955935 9.788964 4.091121 5.632961 39 H 13.943044 12.180170 11.882052 5.839031 3.491919 40 H 12.479737 11.274127 10.588526 4.862922 3.493084 41 H 10.062841 8.802000 8.150191 2.480897 5.648366 42 H 3.934185 3.308009 2.069213 4.966780 12.171069 43 H 4.155940 2.792356 2.085199 5.148978 12.511069 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612701 1.517837 0.000000 15 C 4.646105 4.114573 2.695601 1.577172 0.000000 16 C 5.023490 5.028158 3.891134 2.589680 1.476576 17 C 5.729953 5.714241 4.985014 3.826620 2.448590 18 C 6.294960 5.848117 5.306482 4.375992 2.812398 19 C 5.792995 4.945941 4.520627 3.905256 2.441834 20 C 4.866037 3.897322 3.187855 2.689580 1.467407 21 C 5.470623 4.786109 2.599130 1.467242 1.586396 22 C 6.606539 6.172155 3.887695 2.619524 2.679760 23 C 8.505418 8.404800 6.089224 4.792683 4.887776 24 C 8.791906 8.376162 6.050647 4.834762 4.713244 25 C 10.189389 9.647153 7.336217 6.189876 5.938323 26 C 11.280064 10.865383 8.500007 7.333257 7.179539 27 C 12.569752 12.058151 9.710941 8.584687 8.345139 28 C 12.873100 12.166501 9.906588 8.852499 8.463553 29 C 11.938605 11.099655 8.935319 7.939736 7.448335 30 C 10.575427 9.796376 7.606635 6.570273 6.119197 31 C 14.268196 13.502955 11.268620 10.247575 9.817592 32 H 1.080240 3.137377 4.463145 4.870843 5.412785 33 H 3.151286 1.079551 2.875824 4.062025 4.425307 34 H 5.110846 5.455468 4.160085 2.758308 2.217691 35 H 7.347032 6.895361 6.352689 5.385866 3.812646 36 H 5.942567 4.881508 2.756791 2.175434 2.211868 37 H 9.280279 9.329267 7.031059 5.733539 5.866024 38 H 11.216818 10.978813 8.584279 7.387195 7.378836 39 H 13.423965 12.994240 10.615640 9.476132 9.294978 40 H 12.359807 11.379291 9.330327 8.420089 7.827133 41 H 9.896453 8.990604 6.912668 5.949629 5.389591 42 H 4.146555 2.666689 1.086079 2.177712 2.915332 43 H 3.904358 3.175873 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741093 4.073774 3.658355 2.644541 22 C 3.098241 4.146148 4.664313 4.598907 3.857677 23 C 4.748982 5.607443 6.339031 6.638833 6.124097 24 C 4.809762 5.543473 5.970041 6.148290 5.720234 25 C 6.041471 6.588766 6.822952 7.024715 6.759731 26 C 7.159082 7.707339 8.050827 8.348237 8.088517 27 C 8.344847 8.780631 8.989575 9.289143 9.132427 28 C 8.572167 8.888441 8.870361 9.091348 9.043684 29 C 7.673812 7.948263 7.781402 7.900400 7.884832 30 C 6.367244 6.747469 6.681120 6.777082 6.655225 31 C 9.927124 10.166398 10.062757 10.287620 10.315206 32 H 5.548446 6.176929 6.868086 6.524741 5.706276 33 H 5.513151 6.114050 6.002590 4.919978 3.920983 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394928 4.392600 3.714910 2.709140 37 H 5.579775 6.383579 7.202158 7.607327 7.135654 38 H 7.262925 7.902152 8.425144 8.775525 8.434709 39 H 9.230583 9.676669 9.956450 10.306281 10.140986 40 H 8.131008 8.300705 7.946901 7.990713 8.072754 41 H 5.774479 6.114142 5.892923 5.864573 5.764131 42 H 4.309027 5.251014 5.278470 4.281196 2.974664 43 H 4.676382 5.872923 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279625 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794439 29 C 6.492804 5.521956 4.950449 3.765419 2.422056 30 C 5.133139 4.137120 3.768402 2.486305 1.400057 31 C 8.829805 7.727400 6.620241 5.705447 4.229659 32 H 6.295729 7.319562 9.048610 9.454141 10.879507 33 H 5.003221 6.456380 8.792679 8.603405 9.779683 34 H 2.953772 3.063591 4.300272 4.664202 5.988448 35 H 4.922233 5.323834 6.752788 6.298446 6.962181 36 H 1.085130 2.130200 4.480236 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288253 4.840338 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953869 6.157735 5.889768 4.632817 3.404746 41 H 4.484839 3.744488 4.035271 2.679132 2.147664 42 H 2.758847 4.154229 6.486016 6.219162 7.372829 43 H 3.082751 4.119796 6.095448 6.159427 7.451199 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598816 12.713567 11.341178 33 H 11.051022 12.175631 12.169929 11.034660 9.786563 34 H 6.961554 8.220329 8.621850 7.868429 6.543176 35 H 8.143696 8.961620 8.749834 7.670201 6.702866 36 H 6.254988 7.325195 7.327620 6.258534 4.970876 37 H 2.922598 4.252580 5.282390 5.303580 4.304200 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735865 9.783584 8.717130 7.449080 43 H 8.517901 9.746555 10.031496 9.150107 7.832257 31 32 33 34 35 31 C 0.000000 32 H 15.006330 0.000000 33 H 13.458680 4.166948 0.000000 34 H 10.008316 5.504247 6.080757 0.000000 35 H 9.851811 7.882502 6.997004 4.191179 0.000000 36 H 8.645741 6.865465 4.864487 3.963297 5.177169 37 H 6.622020 9.745325 9.771021 5.005283 7.556371 38 H 4.582951 11.781792 11.257484 6.905989 8.587837 39 H 2.675669 14.045799 13.147907 9.025641 9.915822 40 H 2.676301 13.175509 11.220892 8.449614 7.757541 41 H 4.595917 10.706312 8.914783 6.106133 5.944967 42 H 11.092407 5.195673 2.573301 4.785176 6.271880 43 H 11.396407 4.810910 3.530612 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591390 2.279759 0.000000 39 H 8.313972 4.705978 2.453819 0.000000 40 H 6.590326 6.321173 4.956552 4.303159 0.000000 41 H 4.194393 4.776264 4.296245 4.955347 2.475364 42 H 2.491824 7.491431 8.824374 10.690017 8.997305 43 H 3.227440 6.971397 8.518686 10.596884 9.608759 41 42 43 41 H 0.000000 42 H 6.657337 0.000000 43 H 7.234728 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258415 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525656879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184182818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000013 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3332 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2056 1753. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001274 -0.000000317 -0.000000124 2 9 -0.000000236 -0.000001664 0.000000036 3 9 -0.000001071 0.000001193 0.000000054 4 8 0.000001132 0.000000744 -0.000000129 5 1 0.000001233 0.000000771 -0.000000095 6 7 0.000000104 0.000002057 -0.000000029 7 7 0.000000879 0.000001454 -0.000000117 8 7 0.000000298 0.000001826 -0.000000014 9 7 0.000000056 -0.000000133 -0.000000021 10 7 -0.000001009 -0.000001947 0.000000101 11 6 0.000000629 0.000001583 -0.000000014 12 6 -0.000000204 0.000002067 -0.000000005 13 6 0.000000220 0.000001751 -0.000000039 14 6 0.000000236 0.000000641 -0.000000063 15 6 -0.000000176 0.000000317 0.000000077 16 6 0.000000011 -0.000000465 0.000000027 17 6 -0.000000488 -0.000001054 0.000000004 18 6 -0.000001267 -0.000000768 0.000000125 19 6 -0.000001597 -0.000000151 0.000000102 20 6 -0.000001129 0.000000362 0.000000160 21 6 0.000000082 0.000000612 -0.000000063 22 6 0.000000393 0.000000105 0.000000022 23 6 0.000001254 -0.000000729 -0.000000135 24 6 0.000000464 -0.000000572 -0.000000031 25 6 0.000000180 -0.000000875 -0.000000022 26 6 0.000000638 -0.000001238 -0.000000080 27 6 0.000000322 -0.000001491 -0.000000007 28 6 -0.000000437 -0.000001421 0.000000041 29 6 -0.000000904 -0.000001068 0.000000123 30 6 -0.000000578 -0.000000840 0.000000047 31 6 -0.000000762 -0.000001741 0.000000072 32 1 0.000001059 0.000001447 -0.000000103 33 1 -0.000000708 0.000002368 0.000000074 34 1 0.000000612 -0.000000613 -0.000000065 35 1 -0.000001610 -0.000001377 0.000000171 36 1 -0.000000402 0.000000903 0.000000063 37 1 0.000001646 -0.000001050 -0.000000153 38 1 0.000001206 -0.000001268 -0.000000111 39 1 0.000000668 -0.000001776 -0.000000069 40 1 -0.000001475 -0.000001037 0.000000147 41 1 -0.000000929 -0.000000533 0.000000086 42 1 -0.000000316 0.000001892 0.000000023 43 1 0.000000703 0.000002033 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000886 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 0.000000030 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 43 DE= -2.68D-11 DEPred=-3.50D-11 R= 7.68D-01 Trust test= 7.68D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00130 0.00194 0.00281 0.00987 0.01078 Eigenvalues --- 0.01208 0.01470 0.01499 0.01577 0.01791 Eigenvalues --- 0.01867 0.01881 0.01948 0.02010 0.02094 Eigenvalues --- 0.02100 0.02146 0.02151 0.02158 0.02186 Eigenvalues --- 0.02193 0.02212 0.02220 0.02245 0.02354 Eigenvalues --- 0.02447 0.02459 0.02491 0.02543 0.02628 Eigenvalues --- 0.02825 0.03334 0.04648 0.05182 0.05246 Eigenvalues --- 0.05504 0.05824 0.06548 0.06725 0.06737 Eigenvalues --- 0.07718 0.08280 0.09157 0.10157 0.12192 Eigenvalues --- 0.12992 0.15298 0.15842 0.15960 0.15992 Eigenvalues --- 0.15999 0.16005 0.16012 0.16022 0.16147 Eigenvalues --- 0.16649 0.17671 0.18455 0.20664 0.21004 Eigenvalues --- 0.22002 0.22436 0.22815 0.22987 0.23862 Eigenvalues --- 0.23953 0.24240 0.24499 0.24596 0.24968 Eigenvalues --- 0.25006 0.25376 0.25677 0.26013 0.27660 Eigenvalues --- 0.29143 0.30132 0.30550 0.31563 0.32289 Eigenvalues --- 0.32877 0.33304 0.34384 0.34798 0.34993 Eigenvalues --- 0.35086 0.35134 0.35276 0.35372 0.35409 Eigenvalues --- 0.35437 0.35546 0.35633 0.35748 0.35827 Eigenvalues --- 0.35985 0.36221 0.36381 0.40267 0.41109 Eigenvalues --- 0.42006 0.42556 0.44172 0.45826 0.46435 Eigenvalues --- 0.46684 0.47878 0.48425 0.48863 0.49776 Eigenvalues --- 0.50594 0.51254 0.52068 0.52800 0.53653 Eigenvalues --- 0.55413 0.56742 0.57106 0.58109 0.60756 Eigenvalues --- 0.64407 0.66582 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.92648530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67133 0.32867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 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D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000012 0.000004 NO Predicted change in Energy=-6.747522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726227 5.241572 7.313076 2 9 0 -1.081851 8.017180 3.886807 3 9 0 3.941658 9.708350 4.064331 4 8 0 3.113913 5.632917 4.849586 5 1 0 3.282489 5.418423 3.910393 6 7 0 5.207449 7.486110 0.927572 7 7 0 4.350377 6.048701 2.434537 8 7 0 4.957711 7.084145 3.062225 9 7 0 2.066872 7.504841 8.473770 10 7 0 -0.539454 9.410679 15.374399 11 6 0 4.524244 6.338769 1.157631 12 6 0 5.457653 7.928352 2.149269 13 6 0 4.960711 7.154524 4.513457 14 6 0 3.562372 6.916847 5.053814 15 6 0 2.450002 8.030571 4.955212 16 6 0 1.092098 7.559612 4.616730 17 6 0 0.152597 8.435570 4.211236 18 6 0 0.395057 9.854191 4.354219 19 6 0 1.684731 10.264441 4.333330 20 6 0 2.693056 9.394716 4.472182 21 6 0 3.118945 7.538278 6.306809 22 6 0 2.337670 6.872036 7.368983 23 6 0 1.066133 5.465784 8.879128 24 6 0 1.345592 6.720383 9.345926 25 6 0 0.942362 7.281874 10.649963 26 6 0 0.409106 6.470526 11.659448 27 6 0 0.024250 7.012886 12.874897 28 6 0 0.175049 8.386303 13.099525 29 6 0 0.713321 9.206744 12.102124 30 6 0 1.092568 8.653104 10.889391 31 6 0 -0.220012 8.952805 14.357643 32 1 0 4.145263 5.699397 0.373733 33 1 0 5.983069 8.833410 2.414294 34 1 0 0.855992 6.507974 4.712350 35 1 0 -0.443583 10.491715 4.629324 36 1 0 3.764652 8.310642 6.711804 37 1 0 0.507909 4.673853 9.356455 38 1 0 0.300663 5.402578 11.506638 39 1 0 -0.386338 6.377463 13.651132 40 1 0 0.830766 10.269912 12.278296 41 1 0 1.509784 9.282265 10.112444 42 1 0 5.360176 8.120806 4.807217 43 1 0 5.603752 6.364750 4.909698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227678 0.000000 3 F 5.951014 5.303510 0.000000 4 O 2.854401 4.920984 4.232131 0.000000 5 H 3.745862 5.079523 4.343002 0.978013 0.000000 6 N 7.611276 6.970969 4.047201 4.816577 4.108287 7 N 5.598014 5.957608 4.026948 2.744846 1.927637 8 N 5.648654 6.166587 2.987144 2.949629 2.510057 9 N 2.566249 5.587234 5.273844 4.211307 5.162875 10 N 9.354128 11.584508 12.169084 11.763940 12.726697 11 C 6.849981 6.457071 4.488027 4.014696 3.157006 12 C 6.914277 6.766982 3.022267 4.248982 3.759340 13 C 4.686057 6.135912 2.786074 2.416388 2.488807 14 C 3.358904 4.913394 2.985871 1.375245 1.905524 15 C 3.723156 3.689940 2.415294 2.490116 2.933939 16 C 3.611884 2.338421 3.611400 2.802518 3.143471 17 C 4.722218 1.343193 3.999817 4.126953 4.357741 18 C 5.639424 2.402986 3.561416 5.045465 5.311335 19 C 5.840361 3.592150 2.339940 4.874432 5.120117 20 C 5.123869 4.060812 1.350450 3.804035 4.058810 21 C 2.868291 4.871595 3.227193 2.398733 3.203645 22 C 1.742239 5.012986 4.640924 2.912959 3.868788 23 C 1.714210 6.003893 7.032089 4.523113 5.440846 24 C 2.542488 6.113603 6.600208 4.952435 5.915377 25 C 3.988996 7.097774 7.632437 6.409295 7.373632 26 C 4.704900 8.064059 8.980436 7.375079 8.331333 27 C 6.080142 9.111412 10.011877 8.709532 9.670614 28 C 6.765980 9.305388 9.877747 9.180390 10.144193 29 C 6.299487 8.492887 8.676397 8.434120 9.383840 30 C 4.982981 7.359938 7.470762 7.048872 7.997832 31 C 8.196769 10.547823 11.128459 10.608480 11.571707 32 H 7.363139 6.710926 5.452859 4.593622 3.651204 33 H 7.417551 7.262756 2.766858 4.940229 4.603648 34 H 3.020738 2.591227 4.492624 2.425441 2.778155 35 H 6.282881 2.661211 4.490347 6.025961 6.335516 36 H 3.733081 5.617413 2.999005 3.325888 4.055283 37 H 2.445813 6.604713 8.071144 5.293669 6.157295 38 H 4.432169 8.173697 9.337261 7.230752 8.160544 39 H 6.776735 9.925445 11.033272 9.501227 10.452849 40 H 7.123164 8.896629 8.801263 9.049874 9.978462 41 H 4.920417 6.861164 6.532628 6.602170 7.519122 42 H 5.270190 6.508273 2.254854 3.352176 3.524763 43 H 4.698186 6.962336 3.828428 2.595861 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618692 6.149696 0.000000 10 N 15.666579 14.235638 13.682881 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401109 12 C 1.323149 2.200119 1.340192 7.188607 14.596803 13 C 3.609627 2.432542 1.452941 4.917428 12.381523 14 C 4.478417 2.869712 2.437497 3.778671 11.382383 15 C 4.911398 3.727336 3.281421 3.578189 10.927078 16 C 5.527333 4.202523 4.193509 3.978686 11.037022 17 C 6.102086 5.145402 5.122079 4.764441 11.227020 18 C 6.364655 5.814765 5.491832 5.028431 11.068622 19 C 5.632748 5.336998 4.737340 4.990458 11.295181 20 C 4.746494 4.253766 3.529218 4.469502 11.371355 21 C 5.770681 4.327788 3.756943 2.409087 9.955449 22 C 7.078453 5.392367 5.045569 1.301664 8.877457 23 C 9.190183 7.256639 7.183303 2.307281 7.767153 24 C 9.293490 7.566187 7.257040 1.377053 6.865391 25 C 10.618736 8.979337 8.586960 2.459685 5.389610 26 C 11.799520 10.040445 9.745696 3.737183 4.831680 27 C 13.031810 11.342228 10.983290 4.876909 3.509229 28 C 13.201964 11.689300 11.194502 5.074799 2.595171 29 C 12.166691 10.801095 10.209801 4.230074 3.509818 30 C 10.841215 9.427660 8.869356 2.846576 4.832466 31 C 14.559373 13.095142 12.565316 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147451 33 H 2.151080 3.228111 2.128638 7.336140 14.520361 34 H 5.849486 4.196438 4.458586 4.075323 11.137875 35 H 7.393970 6.894890 6.575812 5.477552 10.799744 36 H 6.018211 4.873856 4.030771 2.576101 9.735295 37 H 10.051893 8.035404 8.076359 3.350222 7.729822 38 H 11.846278 9.955937 9.788968 4.091124 5.632961 39 H 13.943046 12.180171 11.882054 5.839032 3.491919 40 H 12.479738 11.274124 10.588520 4.862920 3.493084 41 H 10.062842 8.801998 8.150186 2.480894 5.648366 42 H 3.934185 3.308009 2.069213 4.966778 12.171062 43 H 4.155940 2.792357 2.085199 5.148974 12.511061 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612702 1.517837 0.000000 15 C 4.646105 4.114575 2.695600 1.577171 0.000000 16 C 5.023489 5.028161 3.891134 2.589680 1.476576 17 C 5.729954 5.714246 4.985015 3.826620 2.448590 18 C 6.294962 5.848123 5.306482 4.375992 2.812398 19 C 5.792995 4.945946 4.520627 3.905255 2.441834 20 C 4.866036 3.897325 3.187855 2.689580 1.467407 21 C 5.470623 4.786110 2.599130 1.467242 1.586396 22 C 6.606540 6.172156 3.887694 2.619524 2.679760 23 C 8.505419 8.404802 6.089225 4.792684 4.887775 24 C 8.791907 8.376163 6.050646 4.834763 4.713246 25 C 10.189390 9.647154 7.336214 6.189876 5.938326 26 C 11.280066 10.865385 8.500009 7.333259 7.179540 27 C 12.569753 12.058153 9.710941 8.584688 8.345141 28 C 12.873101 12.166501 9.906584 8.852498 8.463558 29 C 11.938606 11.099653 8.935311 7.939734 7.448342 30 C 10.575428 9.796375 7.606628 6.570271 6.119204 31 C 14.268197 13.502955 11.268615 10.247574 9.817597 32 H 1.080240 3.137377 4.463145 4.870843 5.412784 33 H 3.151286 1.079551 2.875824 4.062026 4.425311 34 H 5.110844 5.455469 4.160084 2.758308 2.217691 35 H 7.347034 6.895367 6.352689 5.385865 3.812646 36 H 5.942567 4.881509 2.756791 2.175434 2.211868 37 H 9.280280 9.329269 7.031059 5.733540 5.866023 38 H 11.216819 10.978818 8.584285 7.387198 7.378835 39 H 13.423966 12.994243 10.615642 9.476134 9.294978 40 H 12.359808 11.379288 9.330317 8.420086 7.827141 41 H 9.896454 8.990601 6.912657 5.949626 5.389601 42 H 4.146554 2.666689 1.086079 2.177712 2.915332 43 H 3.904359 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639115 3.741093 4.073773 3.658354 2.644541 22 C 3.098243 4.146148 4.664311 4.598906 3.857677 23 C 4.748982 5.607441 6.339027 6.638829 6.124097 24 C 4.809767 5.543477 5.970042 6.148291 5.720235 25 C 6.041478 6.588774 6.822958 7.024718 6.759734 26 C 7.159083 7.707338 8.050824 8.348235 8.088517 27 C 8.344850 8.780633 8.989576 9.289143 9.132429 28 C 8.572177 8.888454 8.870371 9.091354 9.043689 29 C 7.673828 7.948284 7.781421 7.900412 7.884839 30 C 6.367260 6.747489 6.681138 6.777093 6.655232 31 C 9.927135 10.166412 10.062768 10.287628 10.315212 32 H 5.548445 6.176929 6.868087 6.524741 5.706274 33 H 5.513156 6.114056 6.002598 4.919986 3.920989 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394927 4.392598 3.714908 2.709140 37 H 5.579774 6.383575 7.202153 7.607323 7.135653 38 H 7.262920 7.902142 8.425134 8.775518 8.434707 39 H 9.230583 9.676667 9.956446 10.306278 10.140986 40 H 8.131028 8.300734 7.946928 7.990731 8.072764 41 H 5.774502 6.114172 5.892951 5.864592 5.764142 42 H 4.309028 5.251015 5.278470 4.281196 2.974664 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521956 4.950450 3.765419 2.422056 30 C 5.133137 4.137119 3.768403 2.486305 1.400057 31 C 8.829805 7.727400 6.620242 5.705447 4.229659 32 H 6.295728 7.319563 9.048611 9.454143 10.879508 33 H 5.003224 6.456382 8.792681 8.603406 9.779684 34 H 2.953774 3.063594 4.300274 4.664209 5.988457 35 H 4.922230 5.323831 6.752782 6.298446 6.962185 36 H 1.085130 2.130200 4.480236 3.913997 4.953057 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840341 2.737471 2.738095 2.162735 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953866 6.157733 5.889770 4.632817 3.404746 41 H 4.484836 3.744487 4.035272 2.679132 2.147664 42 H 2.758847 4.154229 6.486016 6.219160 7.372826 43 H 3.082751 4.119795 6.095449 6.159425 7.451195 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228269 13.598818 12.713570 11.341181 33 H 11.051025 12.175633 12.169929 11.034658 9.786561 34 H 6.961557 8.220334 8.621862 7.868447 6.543193 35 H 8.143690 8.961618 8.749844 7.670222 6.702886 36 H 6.254990 7.325196 7.327616 6.258527 4.970869 37 H 2.922597 4.252579 5.282391 5.303582 4.304202 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735865 9.783579 8.717121 7.449071 43 H 8.517902 9.746554 10.031489 9.150095 7.832245 31 32 33 34 35 31 C 0.000000 32 H 15.006333 0.000000 33 H 13.458680 4.166948 0.000000 34 H 10.008329 5.504244 6.080760 0.000000 35 H 9.851823 7.882504 6.997013 4.191179 0.000000 36 H 8.645737 6.865465 4.864489 3.963298 5.177165 37 H 6.622022 9.745326 9.771023 5.005284 7.556363 38 H 4.582951 11.781792 11.257490 6.905986 8.587821 39 H 2.675669 14.045800 13.147910 9.025643 9.915814 40 H 2.676301 13.175512 11.220887 8.449636 7.757573 41 H 4.595917 10.706315 8.914778 6.106156 5.944999 42 H 11.092401 5.195673 2.573301 4.785176 6.271880 43 H 11.396399 4.810911 3.530610 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591396 2.279754 0.000000 39 H 8.313974 4.705976 2.453818 0.000000 40 H 6.590316 6.321176 4.956552 4.303159 0.000000 41 H 4.194381 4.776268 4.296246 4.955347 2.475364 42 H 2.491824 7.491432 8.824380 10.690019 8.997291 43 H 3.227440 6.971398 8.518694 10.596887 9.608742 41 42 43 41 H 0.000000 42 H 6.657323 0.000000 43 H 7.234710 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258412 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8523587850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8182113850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000006 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3086 1131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3230 3104. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001315 -0.000000338 -0.000000109 2 9 -0.000000197 -0.000001655 0.000000050 3 9 -0.000001197 0.000001144 0.000000091 4 8 0.000001131 0.000000740 -0.000000151 5 1 0.000001228 0.000000776 -0.000000073 6 7 0.000000069 0.000002081 -0.000000058 7 7 0.000000939 0.000001475 -0.000000114 8 7 0.000000284 0.000001793 0.000000007 9 7 -0.000000032 -0.000000109 -0.000000002 10 7 -0.000001012 -0.000001966 0.000000038 11 6 0.000000616 0.000001581 -0.000000002 12 6 -0.000000214 0.000002044 -0.000000004 13 6 0.000000268 0.000001772 -0.000000066 14 6 0.000000215 0.000000516 -0.000000035 15 6 -0.000000106 0.000000536 -0.000000014 16 6 -0.000000006 -0.000000479 0.000000035 17 6 -0.000000603 -0.000001070 0.000000024 18 6 -0.000001256 -0.000000832 0.000000105 19 6 -0.000001415 -0.000000138 0.000000116 20 6 -0.000001123 0.000000380 0.000000136 21 6 0.000000115 0.000000618 -0.000000061 22 6 0.000000392 0.000000074 0.000000008 23 6 0.000001267 -0.000000684 -0.000000133 24 6 0.000000477 -0.000000599 -0.000000005 25 6 0.000000190 -0.000000857 -0.000000020 26 6 0.000000705 -0.000001221 -0.000000117 27 6 0.000000353 -0.000001625 0.000000001 28 6 -0.000000418 -0.000001492 -0.000000070 29 6 -0.000000901 -0.000000979 -0.000000036 30 6 -0.000000619 -0.000000882 0.000000027 31 6 -0.000000830 -0.000001626 0.000000343 32 1 0.000001048 0.000001455 -0.000000106 33 1 -0.000000706 0.000002377 0.000000080 34 1 0.000000605 -0.000000651 -0.000000049 35 1 -0.000001655 -0.000001351 0.000000162 36 1 -0.000000401 0.000000891 0.000000067 37 1 0.000001650 -0.000001046 -0.000000160 38 1 0.000001277 -0.000001274 -0.000000073 39 1 0.000000731 -0.000001782 -0.000000024 40 1 -0.000001559 -0.000001006 0.000000137 41 1 -0.000000999 -0.000000524 0.000000082 42 1 -0.000000317 0.000001899 0.000000028 43 1 0.000000692 0.000002035 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000068 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 44 DE= 9.09D-13 DEPred=-6.75D-12 R=-1.35D-01 Trust test=-1.35D-01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00169 0.00258 0.00282 0.00946 0.01078 Eigenvalues --- 0.01209 0.01437 0.01493 0.01569 0.01791 Eigenvalues --- 0.01867 0.01881 0.01942 0.01999 0.02089 Eigenvalues --- 0.02099 0.02116 0.02151 0.02158 0.02186 Eigenvalues --- 0.02193 0.02212 0.02220 0.02243 0.02348 Eigenvalues --- 0.02457 0.02461 0.02491 0.02544 0.02630 Eigenvalues --- 0.02816 0.03342 0.04319 0.05200 0.05240 Eigenvalues --- 0.05500 0.05798 0.06544 0.06688 0.06717 Eigenvalues --- 0.07636 0.08275 0.09122 0.10160 0.12216 Eigenvalues --- 0.12964 0.15137 0.15824 0.15928 0.15962 Eigenvalues --- 0.15993 0.15998 0.16005 0.16014 0.16140 Eigenvalues --- 0.16650 0.17638 0.18421 0.20662 0.21003 Eigenvalues --- 0.21996 0.22324 0.22805 0.22979 0.23851 Eigenvalues --- 0.23943 0.24233 0.24395 0.24598 0.24953 Eigenvalues --- 0.25004 0.25382 0.25666 0.26016 0.27500 Eigenvalues --- 0.29097 0.29914 0.30464 0.31572 0.32333 Eigenvalues --- 0.32840 0.33296 0.34312 0.34767 0.34994 Eigenvalues --- 0.35056 0.35137 0.35269 0.35374 0.35410 Eigenvalues --- 0.35437 0.35524 0.35630 0.35742 0.35820 Eigenvalues --- 0.35985 0.36189 0.36366 0.40158 0.41053 Eigenvalues --- 0.41991 0.42557 0.44111 0.45821 0.46262 Eigenvalues --- 0.46677 0.47857 0.48456 0.48618 0.49718 Eigenvalues --- 0.50345 0.51250 0.52030 0.52798 0.53650 Eigenvalues --- 0.55396 0.56655 0.57099 0.58086 0.60785 Eigenvalues --- 0.64405 0.66627 1.28456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.32999182D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23297 0.76703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 0.00000 -0.00000 2.77269 R23 2.79032 0.00000 -0.00000 0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 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-0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.701354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726237 5.241568 7.313079 2 9 0 -1.081850 8.017191 3.886822 3 9 0 3.941665 9.708348 4.064334 4 8 0 3.113910 5.632916 4.849583 5 1 0 3.282485 5.418423 3.910389 6 7 0 5.207442 7.486111 0.927567 7 7 0 4.350371 6.048700 2.434532 8 7 0 4.957708 7.084142 3.062220 9 7 0 2.066876 7.504838 8.473771 10 7 0 -0.539472 9.410684 15.374390 11 6 0 4.524235 6.338770 1.157627 12 6 0 5.457650 7.928349 2.149265 13 6 0 4.960712 7.154519 4.513453 14 6 0 3.562373 6.916844 5.053813 15 6 0 2.450007 8.030572 4.955216 16 6 0 1.092100 7.559616 4.616738 17 6 0 0.152600 8.435577 4.211248 18 6 0 0.395064 9.854198 4.354231 19 6 0 1.684740 10.264444 4.333339 20 6 0 2.693063 9.394716 4.472187 21 6 0 3.118952 7.538274 6.306810 22 6 0 2.337677 6.872032 7.368985 23 6 0 1.066141 5.465780 8.879131 24 6 0 1.345596 6.720381 9.345926 25 6 0 0.942363 7.281873 10.649961 26 6 0 0.409117 6.470523 11.659451 27 6 0 0.024256 7.012885 12.874898 28 6 0 0.175040 8.386305 13.099520 29 6 0 0.713302 9.206747 12.102113 30 6 0 1.092555 8.653106 10.889383 31 6 0 -0.220026 8.952808 14.357635 32 1 0 4.145251 5.699401 0.373728 33 1 0 5.983068 8.833407 2.414290 34 1 0 0.855992 6.507979 4.712359 35 1 0 -0.443573 10.491723 4.629340 36 1 0 3.764662 8.310635 6.711805 37 1 0 0.507918 4.673849 9.356458 38 1 0 0.300686 5.402573 11.506646 39 1 0 -0.386324 6.377461 13.651136 40 1 0 0.830736 10.269917 12.278281 41 1 0 1.509762 9.282268 10.112433 42 1 0 5.360180 8.120799 4.807213 43 1 0 5.603752 6.364743 4.909691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227684 0.000000 3 F 5.951016 5.303510 0.000000 4 O 2.854401 4.920984 4.232131 0.000000 5 H 3.745862 5.079524 4.343002 0.978013 0.000000 6 N 7.611276 6.970970 4.047200 4.816576 4.108286 7 N 5.598014 5.957611 4.026948 2.744846 1.927637 8 N 5.648654 6.166588 2.987144 2.949629 2.510057 9 N 2.566249 5.587225 5.273843 4.211307 5.162875 10 N 9.354127 11.584481 12.169082 11.763940 12.726697 11 C 6.849981 6.457073 4.488027 4.014696 3.157005 12 C 6.914276 6.766983 3.022266 4.248982 3.759339 13 C 4.686055 6.135912 2.786074 2.416388 2.488807 14 C 3.358903 4.913394 2.985871 1.375245 1.905524 15 C 3.723158 3.689940 2.415294 2.490116 2.933940 16 C 3.611888 2.338421 3.611400 2.802518 3.143473 17 C 4.722223 1.343193 3.999817 4.126953 4.357742 18 C 5.639429 2.402986 3.561416 5.045465 5.311336 19 C 5.840365 3.592150 2.339940 4.874432 5.120117 20 C 5.123872 4.060812 1.350450 3.804035 4.058811 21 C 2.868291 4.871595 3.227193 2.398734 3.203645 22 C 1.742239 5.012984 4.640924 2.912959 3.868788 23 C 1.714210 6.003891 7.032089 4.523113 5.440847 24 C 2.542488 6.113594 6.600207 4.952435 5.915378 25 C 3.988996 7.097759 7.632436 6.409295 7.373632 26 C 4.704900 8.064051 8.980435 7.375080 8.331334 27 C 6.080142 9.111400 10.011875 8.709532 9.670614 28 C 6.765980 9.305364 9.877745 9.180390 10.144193 29 C 6.299487 8.492857 8.676395 8.434120 9.383840 30 C 4.982980 7.359910 7.470760 7.048873 7.997832 31 C 8.196768 10.547798 11.128457 10.608481 11.571707 32 H 7.363140 6.710929 5.452859 4.593621 3.651203 33 H 7.417550 7.262756 2.766856 4.940228 4.603648 34 H 3.020741 2.591227 4.492624 2.425441 2.778157 35 H 6.282887 2.661210 4.490347 6.025961 6.335517 36 H 3.733080 5.617412 2.999006 3.325888 4.055283 37 H 2.445814 6.604711 8.071144 5.293669 6.157295 38 H 4.432169 8.173699 9.337260 7.230752 8.160545 39 H 6.776735 9.925437 11.033271 9.501228 10.452849 40 H 7.123163 8.896592 8.801260 9.049874 9.978461 41 H 4.920417 6.861130 6.532625 6.602170 7.519121 42 H 5.270188 6.508273 2.254854 3.352176 3.524762 43 H 4.698183 6.962336 3.828428 2.595861 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618692 6.149697 0.000000 10 N 15.666578 14.235639 13.682883 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401108 12 C 1.323149 2.200119 1.340192 7.188608 14.596805 13 C 3.609627 2.432542 1.452941 4.917430 12.381529 14 C 4.478417 2.869712 2.437497 3.778671 11.382384 15 C 4.911399 3.727337 3.281421 3.578186 10.927071 16 C 5.527334 4.202525 4.193510 3.978679 11.037008 17 C 6.102087 5.145404 5.122080 4.764433 11.226999 18 C 6.364655 5.814766 5.491832 5.028424 11.068602 19 C 5.632748 5.336999 4.737340 4.990454 11.295168 20 C 4.746494 4.253767 3.529218 4.469499 11.371348 21 C 5.770681 4.327789 3.756943 2.409087 9.955450 22 C 7.078453 5.392368 5.045570 1.301664 8.877457 23 C 9.190183 7.256639 7.183302 2.307281 7.767152 24 C 9.293490 7.566187 7.257040 1.377053 6.865390 25 C 10.618736 8.979338 8.586961 2.459685 5.389610 26 C 11.799520 10.040445 9.745696 3.737183 4.831680 27 C 13.031809 11.342229 10.983290 4.876908 3.509229 28 C 13.201963 11.689300 11.194504 5.074799 2.595171 29 C 12.166691 10.801095 10.209804 4.230074 3.509818 30 C 10.841215 9.427661 8.869359 2.846577 4.832466 31 C 14.559372 13.095142 12.565319 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147448 33 H 2.151080 3.228111 2.128638 7.336140 14.520364 34 H 5.849487 4.196441 4.458587 4.075315 11.137860 35 H 7.393970 6.894891 6.575812 5.477544 10.799719 36 H 6.018211 4.873856 4.030771 2.576103 9.735299 37 H 10.051892 8.035404 8.076359 3.350222 7.729821 38 H 11.846277 9.955937 9.788966 4.091122 5.632961 39 H 13.943046 12.180171 11.882054 5.839031 3.491919 40 H 12.479737 11.274125 10.588524 4.862922 3.493084 41 H 10.062841 8.801998 8.150189 2.480896 5.648366 42 H 3.934185 3.308009 2.069213 4.966780 12.171069 43 H 4.155940 2.792357 2.085199 5.148978 12.511070 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612702 1.517837 0.000000 15 C 4.646105 4.114575 2.695600 1.577172 0.000000 16 C 5.023491 5.028162 3.891134 2.589680 1.476576 17 C 5.729956 5.714246 4.985015 3.826620 2.448590 18 C 6.294963 5.848123 5.306482 4.375992 2.812398 19 C 5.792996 4.945945 4.520627 3.905256 2.441834 20 C 4.866036 3.897325 3.187855 2.689580 1.467407 21 C 5.470623 4.786110 2.599130 1.467242 1.586395 22 C 6.606540 6.172156 3.887695 2.619524 2.679760 23 C 8.505418 8.404801 6.089225 4.792683 4.887775 24 C 8.791906 8.376163 6.050647 4.834763 4.713243 25 C 10.189390 9.647154 7.336217 6.189877 5.938322 26 C 11.280065 10.865385 8.500009 7.333258 7.179537 27 C 12.569752 12.058153 9.710943 8.584688 8.345137 28 C 12.873100 12.166502 9.906588 8.852499 8.463552 29 C 11.938605 11.099655 8.935317 7.939736 7.448334 30 C 10.575427 9.796376 7.606634 6.570272 6.119196 31 C 14.268196 13.502956 11.268620 10.247575 9.817590 32 H 1.080240 3.137377 4.463145 4.870843 5.412785 33 H 3.151286 1.079551 2.875824 4.062026 4.425310 34 H 5.110847 5.455470 4.160084 2.758308 2.217691 35 H 7.347035 6.895367 6.352689 5.385866 3.812646 36 H 5.942567 4.881508 2.756790 2.175434 2.211868 37 H 9.280280 9.329269 7.031059 5.733540 5.866023 38 H 11.216819 10.978816 8.584282 7.387196 7.378834 39 H 13.423966 12.994242 10.615642 9.476133 9.294976 40 H 12.359806 11.379290 9.330325 8.420088 7.827132 41 H 9.896452 8.990604 6.912665 5.949628 5.389591 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904359 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741092 4.073773 3.658354 2.644542 22 C 3.098240 4.146147 4.664310 4.598906 3.857677 23 C 4.748980 5.607439 6.339027 6.638830 6.124097 24 C 4.809760 5.543470 5.970037 6.148287 5.720233 25 C 6.041469 6.588762 6.822947 7.024712 6.759730 26 C 7.159078 7.707332 8.050819 8.348231 8.088515 27 C 8.344843 8.780623 8.989567 9.289137 9.132425 28 C 8.572164 8.888436 8.870354 9.091343 9.043683 29 C 7.673811 7.948260 7.781397 7.900397 7.884831 30 C 6.367243 6.747467 6.681116 6.777079 6.655224 31 C 9.927121 10.166392 10.062749 10.287615 10.315204 32 H 5.548447 6.176931 6.868089 6.524742 5.706275 33 H 5.513155 6.114056 6.002597 4.919984 3.920987 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392599 3.714909 2.709141 37 H 5.579773 6.383575 7.202154 7.607325 7.135653 38 H 7.262920 7.902144 8.425135 8.775519 8.434707 39 H 9.230578 9.676661 9.956440 10.306274 10.140984 40 H 8.131007 8.300704 7.946899 7.990711 8.072753 41 H 5.774481 6.114143 5.892923 5.864573 5.764132 42 H 4.309027 5.251014 5.278469 4.281196 2.974664 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721086 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492804 5.521956 4.950449 3.765419 2.422056 30 C 5.133138 4.137119 3.768402 2.486305 1.400057 31 C 8.829805 7.727400 6.620242 5.705447 4.229659 32 H 6.295729 7.319563 9.048611 9.454142 10.879507 33 H 5.003223 6.456381 8.792681 8.603406 9.779685 34 H 2.953772 3.063591 4.300271 4.664202 5.988447 35 H 4.922230 5.323831 6.752782 6.298440 6.962173 36 H 1.085130 2.130200 4.480236 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288254 4.840339 2.737472 2.738095 2.162735 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953868 6.157734 5.889769 4.632817 3.404746 41 H 4.484838 3.744488 4.035271 2.679132 2.147664 42 H 2.758846 4.154229 6.486016 6.219162 7.372829 43 H 3.082750 4.119795 6.095449 6.159428 7.451200 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598816 12.713566 11.341178 33 H 11.051025 12.175633 12.169931 11.034661 9.786563 34 H 6.961551 8.220326 8.621849 7.868430 6.543176 35 H 8.143685 8.961608 8.749824 7.670194 6.702861 36 H 6.254990 7.325197 7.327620 6.258533 4.970875 37 H 2.922598 4.252580 5.282390 5.303581 4.304200 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735866 9.783584 8.717128 7.449078 43 H 8.517904 9.746558 10.031497 9.150106 7.832255 31 32 33 34 35 31 C 0.000000 32 H 15.006330 0.000000 33 H 13.458682 4.166948 0.000000 34 H 10.008314 5.504247 6.080760 0.000000 35 H 9.851800 7.882505 6.997012 4.191178 0.000000 36 H 8.645741 6.865465 4.864489 3.963297 5.177166 37 H 6.622021 9.745326 9.771023 5.005282 7.556364 38 H 4.582951 11.781793 11.257487 6.905985 8.587824 39 H 2.675669 14.045800 13.147910 9.025637 9.915808 40 H 2.676301 13.175508 11.220892 8.449615 7.757536 41 H 4.595917 10.706311 8.914782 6.106136 5.944965 42 H 11.092407 5.195673 2.573301 4.785175 6.271880 43 H 11.396408 4.810911 3.530610 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591393 2.279757 0.000000 39 H 8.313974 4.705977 2.453819 0.000000 40 H 6.590324 6.321174 4.956552 4.303159 0.000000 41 H 4.194390 4.776265 4.296245 4.955347 2.475364 42 H 2.491824 7.491431 8.824377 10.690019 8.997301 43 H 3.227439 6.971398 8.518691 10.596888 9.608756 41 42 43 41 H 0.000000 42 H 6.657333 0.000000 43 H 7.234724 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258415 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525956293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184482233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2280 1683. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 728 585. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001288 -0.000000292 -0.000000136 2 9 -0.000000215 -0.000001674 0.000000011 3 9 -0.000001209 0.000001152 0.000000120 4 8 0.000001135 0.000000695 -0.000000112 5 1 0.000001229 0.000000776 -0.000000095 6 7 0.000000100 0.000002019 -0.000000016 7 7 0.000000881 0.000001473 -0.000000111 8 7 0.000000266 0.000001798 0.000000001 9 7 0.000000044 -0.000000139 -0.000000016 10 7 -0.000000995 -0.000001942 0.000000142 11 6 0.000000681 0.000001581 -0.000000037 12 6 -0.000000227 0.000002091 -0.000000017 13 6 0.000000229 0.000001735 -0.000000042 14 6 0.000000264 0.000000672 -0.000000019 15 6 -0.000000181 0.000000447 0.000000022 16 6 -0.000000027 -0.000000459 0.000000012 17 6 -0.000000519 -0.000001050 0.000000044 18 6 -0.000001249 -0.000000842 0.000000108 19 6 -0.000001450 -0.000000187 0.000000110 20 6 -0.000001089 0.000000424 0.000000116 21 6 0.000000094 0.000000579 -0.000000010 22 6 0.000000381 0.000000090 -0.000000026 23 6 0.000001234 -0.000000698 -0.000000139 24 6 0.000000471 -0.000000589 -0.000000021 25 6 0.000000177 -0.000000851 -0.000000037 26 6 0.000000576 -0.000001209 -0.000000085 27 6 0.000000292 -0.000001454 -0.000000004 28 6 -0.000000429 -0.000001445 0.000000055 29 6 -0.000000864 -0.000001100 0.000000132 30 6 -0.000000544 -0.000000842 0.000000077 31 6 -0.000000753 -0.000001761 0.000000001 32 1 0.000001063 0.000001445 -0.000000103 33 1 -0.000000708 0.000002380 0.000000074 34 1 0.000000604 -0.000000643 -0.000000060 35 1 -0.000001651 -0.000001342 0.000000154 36 1 -0.000000414 0.000000899 0.000000044 37 1 0.000001649 -0.000001057 -0.000000150 38 1 0.000001194 -0.000001281 -0.000000120 39 1 0.000000669 -0.000001769 -0.000000078 40 1 -0.000001459 -0.000001041 0.000000154 41 1 -0.000000923 -0.000000539 0.000000097 42 1 -0.000000308 0.000001913 0.000000028 43 1 0.000000693 0.000002037 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000058 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 45 DE= -1.36D-12 DEPred=-1.70D-11 R= 8.02D-02 Trust test= 8.02D-02 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00077 0.00182 0.00293 0.01002 0.01076 Eigenvalues --- 0.01208 0.01471 0.01506 0.01576 0.01794 Eigenvalues --- 0.01867 0.01882 0.01953 0.02018 0.02093 Eigenvalues --- 0.02099 0.02150 0.02157 0.02161 0.02187 Eigenvalues --- 0.02197 0.02212 0.02222 0.02247 0.02378 Eigenvalues --- 0.02446 0.02460 0.02503 0.02547 0.02631 Eigenvalues --- 0.02837 0.03340 0.04901 0.05197 0.05305 Eigenvalues --- 0.05524 0.05851 0.06561 0.06740 0.06808 Eigenvalues --- 0.07736 0.08294 0.09207 0.10135 0.12194 Eigenvalues --- 0.13000 0.15393 0.15848 0.15961 0.15992 Eigenvalues --- 0.15999 0.16006 0.16016 0.16102 0.16205 Eigenvalues --- 0.16677 0.17695 0.18509 0.20732 0.21044 Eigenvalues --- 0.22007 0.22612 0.22825 0.23016 0.23887 Eigenvalues --- 0.23959 0.24243 0.24554 0.24599 0.24978 Eigenvalues --- 0.25012 0.25396 0.25774 0.26022 0.27759 Eigenvalues --- 0.29123 0.30267 0.30660 0.31540 0.32266 Eigenvalues --- 0.32871 0.33343 0.34448 0.34809 0.34993 Eigenvalues --- 0.35107 0.35136 0.35284 0.35371 0.35412 Eigenvalues --- 0.35442 0.35569 0.35661 0.35750 0.35847 Eigenvalues --- 0.35985 0.36268 0.36496 0.40356 0.41431 Eigenvalues --- 0.42033 0.42556 0.44174 0.45835 0.46562 Eigenvalues --- 0.46705 0.47877 0.48403 0.49048 0.49823 Eigenvalues --- 0.51081 0.51275 0.52285 0.52870 0.53654 Eigenvalues --- 0.55469 0.56713 0.57188 0.58146 0.60863 Eigenvalues --- 0.64413 0.66827 1.28649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.08403114D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53502 0.46498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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-0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.494839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726228 5.241572 7.313077 2 9 0 -1.081849 8.017185 3.886803 3 9 0 3.941663 9.708350 4.064337 4 8 0 3.113909 5.632918 4.849585 5 1 0 3.282488 5.418423 3.910392 6 7 0 5.207446 7.486109 0.927572 7 7 0 4.350379 6.048697 2.434538 8 7 0 4.957710 7.084143 3.062225 9 7 0 2.066870 7.504841 8.473770 10 7 0 -0.539452 9.410677 15.374401 11 6 0 4.524244 6.338766 1.157632 12 6 0 5.457649 7.928351 2.149269 13 6 0 4.960710 7.154522 4.513458 14 6 0 3.562370 6.916846 5.053815 15 6 0 2.450003 8.030573 4.955213 16 6 0 1.092098 7.559615 4.616731 17 6 0 0.152599 8.435574 4.211234 18 6 0 0.395061 9.854195 4.354213 19 6 0 1.684735 10.264444 4.333327 20 6 0 2.693059 9.394718 4.472183 21 6 0 3.118945 7.538278 6.306809 22 6 0 2.337669 6.872036 7.368983 23 6 0 1.066134 5.465783 8.879129 24 6 0 1.345590 6.720383 9.345926 25 6 0 0.942361 7.281873 10.649963 26 6 0 0.409112 6.470524 11.659451 27 6 0 0.024257 7.012883 12.874900 28 6 0 0.175048 8.386302 13.099526 29 6 0 0.713313 9.206744 12.102121 30 6 0 1.092560 8.653105 10.889388 31 6 0 -0.220011 8.952803 14.357644 32 1 0 4.145265 5.699393 0.373734 33 1 0 5.983063 8.833411 2.414294 34 1 0 0.855990 6.507978 4.712353 35 1 0 -0.443579 10.491721 4.629314 36 1 0 3.764653 8.310641 6.711805 37 1 0 0.507911 4.673852 9.356456 38 1 0 0.300675 5.402575 11.506643 39 1 0 -0.386325 6.377459 13.651137 40 1 0 0.830753 10.269913 12.278293 41 1 0 1.509770 9.282267 10.112440 42 1 0 5.360177 8.120803 4.807218 43 1 0 5.603750 6.364747 4.909698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227684 0.000000 3 F 5.951014 5.303511 0.000000 4 O 2.854401 4.920982 4.232131 0.000000 5 H 3.745862 5.079523 4.343004 0.978013 0.000000 6 N 7.611274 6.970963 4.047203 4.816575 4.108285 7 N 5.598014 5.957610 4.026953 2.744846 1.927637 8 N 5.648653 6.166585 2.987146 2.949629 2.510056 9 N 2.566249 5.587235 5.273841 4.211307 5.162875 10 N 9.354128 11.584513 12.169082 11.763940 12.726697 11 C 6.849980 6.457069 4.488032 4.014696 3.157005 12 C 6.914275 6.766975 3.022266 4.248980 3.759338 13 C 4.686056 6.135911 2.786073 2.416388 2.488806 14 C 3.358903 4.913394 2.985870 1.375245 1.905524 15 C 3.723157 3.689940 2.415294 2.490116 2.933941 16 C 3.611887 2.338421 3.611401 2.802518 3.143473 17 C 4.722223 1.343193 3.999818 4.126952 4.357741 18 C 5.639430 2.402986 3.561416 5.045464 5.311335 19 C 5.840366 3.592151 2.339940 4.874432 5.120118 20 C 5.123871 4.060812 1.350450 3.804035 4.058812 21 C 2.868291 4.871596 3.227191 2.398733 3.203645 22 C 1.742239 5.012988 4.640922 2.912959 3.868788 23 C 1.714210 6.003899 7.032088 4.523112 5.440846 24 C 2.542488 6.113606 6.600206 4.952435 5.915378 25 C 3.988996 7.097777 7.632435 6.409295 7.373632 26 C 4.704900 8.064068 8.980434 7.375079 8.331333 27 C 6.080142 9.111421 10.011875 8.709532 9.670614 28 C 6.765980 9.305392 9.877745 9.180390 10.144194 29 C 6.299487 8.492886 8.676395 8.434120 9.383840 30 C 4.982981 7.359936 7.470760 7.048873 7.997833 31 C 8.196769 10.547828 11.128457 10.608480 11.571708 32 H 7.363139 6.710926 5.452865 4.593621 3.651203 33 H 7.417548 7.262747 2.766853 4.940227 4.603646 34 H 3.020739 2.591227 4.492625 2.425441 2.778158 35 H 6.282890 2.661210 4.490347 6.025961 6.335517 36 H 3.733080 5.617414 2.999002 3.325888 4.055283 37 H 2.445813 6.604720 8.071143 5.293668 6.157294 38 H 4.432169 8.173709 9.337259 7.230751 8.160544 39 H 6.776735 9.925456 11.033270 9.501227 10.452849 40 H 7.123164 8.896625 8.801260 9.049874 9.978462 41 H 4.920417 6.861157 6.532626 6.602170 7.519123 42 H 5.270188 6.508272 2.254852 3.352176 3.524762 43 H 4.698183 6.962335 3.828426 2.595861 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618693 6.149696 0.000000 10 N 15.666578 14.235639 13.682881 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401110 12 C 1.323149 2.200119 1.340192 7.188606 14.596802 13 C 3.609627 2.432542 1.452941 4.917429 12.381523 14 C 4.478416 2.869713 2.437497 3.778671 11.382383 15 C 4.911397 3.727340 3.281422 3.578188 10.927077 16 C 5.527331 4.202527 4.193509 3.978684 11.037022 17 C 6.102081 5.145404 5.122078 4.764442 11.227024 18 C 6.364649 5.814766 5.491829 5.028435 11.068630 19 C 5.632743 5.337000 4.737338 4.990461 11.295187 20 C 4.746493 4.253770 3.529218 4.469501 11.371356 21 C 5.770680 4.327790 3.756943 2.409087 9.955450 22 C 7.078452 5.392368 5.045569 1.301664 8.877457 23 C 9.190181 7.256639 7.183302 2.307281 7.767153 24 C 9.293489 7.566188 7.257039 1.377053 6.865391 25 C 10.618735 8.979338 8.586960 2.459685 5.389610 26 C 11.799519 10.040445 9.745694 3.737183 4.831680 27 C 13.031809 11.342229 10.983289 4.876909 3.509229 28 C 13.201963 11.689301 11.194502 5.074799 2.595171 29 C 12.166691 10.801096 10.209802 4.230074 3.509818 30 C 10.841215 9.427662 8.869358 2.846577 4.832466 31 C 14.559372 13.095143 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147453 33 H 2.151080 3.228111 2.128638 7.336138 14.520359 34 H 5.849485 4.196443 4.458587 4.075319 11.137872 35 H 7.393962 6.894892 6.575810 5.477558 10.799757 36 H 6.018210 4.873857 4.030771 2.576102 9.735296 37 H 10.051891 8.035404 8.076358 3.350222 7.729822 38 H 11.846276 9.955936 9.788965 4.091123 5.632961 39 H 13.943044 12.180170 11.882052 5.839031 3.491919 40 H 12.479738 11.274127 10.588522 4.862921 3.493084 41 H 10.062842 8.802000 8.150188 2.480895 5.648366 42 H 3.934185 3.308009 2.069213 4.966778 12.171063 43 H 4.155940 2.792355 2.085199 5.148975 12.511060 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612701 1.517837 0.000000 15 C 4.646107 4.114573 2.695601 1.577172 0.000000 16 C 5.023491 5.028158 3.891134 2.589679 1.476576 17 C 5.729954 5.714239 4.985014 3.826620 2.448590 18 C 6.294961 5.848116 5.306481 4.375992 2.812398 19 C 5.792995 4.945939 4.520627 3.905256 2.441834 20 C 4.866038 3.897322 3.187855 2.689580 1.467407 21 C 5.470623 4.786109 2.599130 1.467242 1.586396 22 C 6.606540 6.172155 3.887694 2.619524 2.679760 23 C 8.505418 8.404800 6.089224 4.792683 4.887776 24 C 8.791907 8.376161 6.050646 4.834762 4.713246 25 C 10.189390 9.647153 7.336214 6.189876 5.938326 26 C 11.280065 10.865383 8.500007 7.333258 7.179540 27 C 12.569753 12.058151 9.710940 8.584687 8.345141 28 C 12.873101 12.166500 9.906584 8.852498 8.463557 29 C 11.938607 11.099653 8.935313 7.939735 7.448340 30 C 10.575429 9.796374 7.606630 6.570272 6.119202 31 C 14.268198 13.502954 11.268616 10.247574 9.817597 32 H 1.080240 3.137377 4.463145 4.870843 5.412787 33 H 3.151287 1.079551 2.875824 4.062024 4.425306 34 H 5.110847 5.455467 4.160084 2.758308 2.217691 35 H 7.347032 6.895360 6.352689 5.385866 3.812646 36 H 5.942567 4.881507 2.756790 2.175434 2.211868 37 H 9.280279 9.329267 7.031058 5.733539 5.866024 38 H 11.216818 10.978815 8.584281 7.387196 7.378836 39 H 13.423966 12.994240 10.615639 9.476133 9.294979 40 H 12.359809 11.379288 9.330320 8.420087 7.827139 41 H 9.896455 8.990602 6.912661 5.949628 5.389598 42 H 4.146555 2.666689 1.086079 2.177712 2.915332 43 H 3.904358 3.175873 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639115 3.741094 4.073775 3.658356 2.644541 22 C 3.098242 4.146150 4.664315 4.598909 3.857677 23 C 4.748983 5.607446 6.339034 6.638835 6.124098 24 C 4.809766 5.543480 5.970048 6.148295 5.720236 25 C 6.041477 6.588777 6.822964 7.024723 6.759735 26 C 7.159085 7.707345 8.050834 8.348242 8.088519 27 C 8.344852 8.780640 8.989586 9.289150 9.132431 28 C 8.572176 8.888457 8.870378 9.091360 9.043690 29 C 7.673825 7.948284 7.781424 7.900415 7.884839 30 C 6.367256 6.747488 6.681140 6.777096 6.655231 31 C 9.927134 10.166416 10.062776 10.287634 10.315213 32 H 5.548448 6.176930 6.868087 6.524743 5.706278 33 H 5.513150 6.114047 6.002587 4.919976 3.920982 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394929 4.392602 3.714911 2.709141 37 H 5.579776 6.383582 7.202161 7.607330 7.135655 38 H 7.262924 7.902152 8.425146 8.775526 8.434710 39 H 9.230587 9.676676 9.956458 10.306286 10.140989 40 H 8.131023 8.300731 7.946929 7.990732 8.072763 41 H 5.774495 6.114166 5.892949 5.864591 5.764140 42 H 4.309027 5.251014 5.278469 4.281196 2.974664 43 H 4.676382 5.872923 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721086 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492803 5.521956 4.950450 3.765419 2.422056 30 C 5.133138 4.137119 3.768403 2.486305 1.400057 31 C 8.829805 7.727400 6.620242 5.705448 4.229659 32 H 6.295729 7.319563 9.048611 9.454143 10.879509 33 H 5.003221 6.456379 8.792679 8.603404 9.779682 34 H 2.953772 3.063592 4.300273 4.664206 5.988454 35 H 4.922234 5.323837 6.752792 6.298455 6.962195 36 H 1.085130 2.130200 4.480236 3.913997 4.953058 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288254 4.840340 2.737472 2.738095 2.162735 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953867 6.157734 5.889769 4.632817 3.404746 41 H 4.484837 3.744487 4.035272 2.679132 2.147664 42 H 2.758846 4.154229 6.486015 6.219160 7.372826 43 H 3.082750 4.119795 6.095447 6.159425 7.451195 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913055 13.228270 13.598819 12.713571 11.341182 33 H 11.051022 12.175630 12.169927 11.034656 9.786559 34 H 6.961557 8.220334 8.621859 7.868442 6.543187 35 H 8.143705 8.961633 8.749856 7.670229 6.702891 36 H 6.254989 7.325195 7.327617 6.258529 4.970872 37 H 2.922597 4.252580 5.282391 5.303582 4.304201 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613336 9.735863 9.783579 8.717123 7.449073 43 H 8.517899 9.746551 10.031489 9.150097 7.832248 31 32 33 34 35 31 C 0.000000 32 H 15.006334 0.000000 33 H 13.458677 4.166948 0.000000 34 H 10.008326 5.504248 6.080755 0.000000 35 H 9.851835 7.882503 6.997002 4.191179 0.000000 36 H 8.645738 6.865466 4.864487 3.963297 5.177171 37 H 6.622022 9.745326 9.771020 5.005285 7.556375 38 H 4.582951 11.781792 11.257485 6.905988 8.587838 39 H 2.675670 14.045801 13.147906 9.025644 9.915831 40 H 2.676301 13.175514 11.220887 8.449629 7.757576 41 H 4.595917 10.706316 8.914778 6.106148 5.944999 42 H 11.092402 5.195673 2.573301 4.785175 6.271880 43 H 11.396399 4.810910 3.530612 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591393 2.279756 0.000000 39 H 8.313973 4.705977 2.453818 0.000000 40 H 6.590319 6.321175 4.956552 4.303159 0.000000 41 H 4.194386 4.776266 4.296245 4.955347 2.475364 42 H 2.491824 7.491430 8.824376 10.690016 8.997295 43 H 3.227439 6.971396 8.518689 10.596882 9.608746 41 42 43 41 H 0.000000 42 H 6.657328 0.000000 43 H 7.234716 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258411 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8522438735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8180964768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1868 1799. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2503 1724. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001308 -0.000000291 -0.000000100 2 9 -0.000000239 -0.000001657 0.000000059 3 9 -0.000001158 0.000001158 0.000000056 4 8 0.000001114 0.000000711 -0.000000126 5 1 0.000001228 0.000000781 -0.000000097 6 7 0.000000083 0.000002034 -0.000000032 7 7 0.000000823 0.000001487 -0.000000092 8 7 0.000000287 0.000001769 -0.000000040 9 7 0.000000060 -0.000000145 -0.000000012 10 7 -0.000001046 -0.000001948 0.000000059 11 6 0.000000639 0.000001625 -0.000000032 12 6 -0.000000155 0.000002061 0.000000007 13 6 0.000000255 0.000001720 -0.000000023 14 6 0.000000273 0.000000711 -0.000000060 15 6 -0.000000163 0.000000324 0.000000036 16 6 0.000000003 -0.000000474 -0.000000024 17 6 -0.000000479 -0.000001051 0.000000019 18 6 -0.000001268 -0.000000793 0.000000163 19 6 -0.000001545 -0.000000158 0.000000154 20 6 -0.000001076 0.000000400 0.000000062 21 6 0.000000025 0.000000602 -0.000000028 22 6 0.000000438 0.000000097 -0.000000002 23 6 0.000001240 -0.000000730 -0.000000103 24 6 0.000000462 -0.000000588 -0.000000041 25 6 0.000000197 -0.000000873 -0.000000007 26 6 0.000000675 -0.000001235 -0.000000065 27 6 0.000000329 -0.000001538 -0.000000017 28 6 -0.000000443 -0.000001456 -0.000000012 29 6 -0.000000904 -0.000001044 0.000000059 30 6 -0.000000600 -0.000000827 0.000000056 31 6 -0.000000752 -0.000001700 0.000000163 32 1 0.000001038 0.000001463 -0.000000100 33 1 -0.000000693 0.000002366 0.000000067 34 1 0.000000612 -0.000000626 -0.000000058 35 1 -0.000001625 -0.000001367 0.000000185 36 1 -0.000000402 0.000000898 0.000000055 37 1 0.000001629 -0.000001052 -0.000000154 38 1 0.000001242 -0.000001280 -0.000000100 39 1 0.000000690 -0.000001778 -0.000000056 40 1 -0.000001525 -0.000001020 0.000000136 41 1 -0.000000958 -0.000000526 0.000000089 42 1 -0.000000309 0.000001907 0.000000025 43 1 0.000000689 0.000002042 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000047 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 46 DE= 2.00D-11 DEPred=-9.49D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00232 0.00262 0.00918 0.01077 Eigenvalues --- 0.01205 0.01426 0.01473 0.01569 0.01796 Eigenvalues --- 0.01873 0.01886 0.01932 0.01988 0.02092 Eigenvalues --- 0.02098 0.02105 0.02151 0.02158 0.02187 Eigenvalues --- 0.02193 0.02212 0.02219 0.02244 0.02336 Eigenvalues --- 0.02454 0.02472 0.02501 0.02544 0.02633 Eigenvalues --- 0.02806 0.03348 0.04263 0.05206 0.05285 Eigenvalues --- 0.05545 0.05798 0.06555 0.06700 0.06790 Eigenvalues --- 0.07593 0.08304 0.09119 0.10160 0.12213 Eigenvalues --- 0.12972 0.15093 0.15813 0.15919 0.15962 Eigenvalues --- 0.15993 0.15999 0.16005 0.16017 0.16145 Eigenvalues --- 0.16663 0.17627 0.18459 0.20642 0.21004 Eigenvalues --- 0.21996 0.22335 0.22785 0.22988 0.23835 Eigenvalues --- 0.23942 0.24229 0.24376 0.24605 0.24946 Eigenvalues --- 0.25003 0.25405 0.25702 0.26024 0.27422 Eigenvalues --- 0.29157 0.29832 0.30462 0.31614 0.32426 Eigenvalues --- 0.33019 0.33360 0.34296 0.34766 0.34996 Eigenvalues --- 0.35047 0.35138 0.35269 0.35373 0.35412 Eigenvalues --- 0.35440 0.35525 0.35665 0.35742 0.35829 Eigenvalues --- 0.35986 0.36208 0.36486 0.40142 0.41131 Eigenvalues --- 0.41998 0.42558 0.44318 0.45823 0.46195 Eigenvalues --- 0.46675 0.47856 0.48493 0.48638 0.49713 Eigenvalues --- 0.50288 0.51279 0.52063 0.52893 0.53632 Eigenvalues --- 0.55537 0.56652 0.57202 0.58086 0.60898 Eigenvalues --- 0.64425 0.66950 1.28505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-6.81590745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66353 0.33647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 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0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 -0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 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 0.000016 0.000004 NO Predicted change in Energy=-1.261981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726244 5.241566 7.313081 2 9 0 -1.081856 8.017185 3.886841 3 9 0 3.941656 9.708346 4.064319 4 8 0 3.113915 5.632915 4.849583 5 1 0 3.282483 5.418424 3.910388 6 7 0 5.207451 7.486110 0.927565 7 7 0 4.350360 6.048710 2.434528 8 7 0 4.957708 7.084145 3.062217 9 7 0 2.066881 7.504837 8.473771 10 7 0 -0.539484 9.410690 15.374382 11 6 0 4.524231 6.338778 1.157623 12 6 0 5.457662 7.928346 2.149263 13 6 0 4.960712 7.154521 4.513450 14 6 0 3.562375 6.916844 5.053812 15 6 0 2.450007 8.030569 4.955216 16 6 0 1.092099 7.559612 4.616743 17 6 0 0.152595 8.435572 4.211261 18 6 0 0.395058 9.854193 4.354247 19 6 0 1.684733 10.264440 4.333347 20 6 0 2.693059 9.394714 4.472185 21 6 0 3.118954 7.538273 6.306809 22 6 0 2.337682 6.872031 7.368985 23 6 0 1.066148 5.465778 8.879132 24 6 0 1.345601 6.720380 9.345927 25 6 0 0.942366 7.281873 10.649961 26 6 0 0.409108 6.470526 11.659447 27 6 0 0.024244 7.012889 12.874891 28 6 0 0.175036 8.386308 13.099516 29 6 0 0.713310 9.206747 12.102114 30 6 0 1.092566 8.653105 10.889384 31 6 0 -0.220034 8.952813 14.357629 32 1 0 4.145241 5.699412 0.373724 33 1 0 5.983090 8.833397 2.414289 34 1 0 0.855993 6.507974 4.712361 35 1 0 -0.443577 10.491716 4.629365 36 1 0 3.764664 8.310636 6.711803 37 1 0 0.507925 4.673847 9.356460 38 1 0 0.300670 5.402577 11.506640 39 1 0 -0.386346 6.377467 13.651127 40 1 0 0.830750 10.269916 12.278283 41 1 0 1.509782 9.282265 10.112437 42 1 0 5.360179 8.120803 4.807210 43 1 0 5.603755 6.364747 4.909688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227677 0.000000 3 F 5.951019 5.303508 0.000000 4 O 2.854401 4.920986 4.232131 0.000000 5 H 3.745862 5.079524 4.342997 0.978013 0.000000 6 N 7.611281 6.970993 4.047196 4.816581 4.108291 7 N 5.598012 5.957607 4.026933 2.744845 1.927637 8 N 5.648654 6.166595 2.987139 2.949630 2.510059 9 N 2.566249 5.587215 5.273850 4.211307 5.162874 10 N 9.354127 11.584456 12.169089 11.763941 12.726696 11 C 6.849983 6.457080 4.488014 4.014698 3.157008 12 C 6.914281 6.767005 3.022270 4.248986 3.759344 13 C 4.686055 6.135915 2.786075 2.416388 2.488809 14 C 3.358903 4.913395 2.985872 1.375245 1.905523 15 C 3.723157 3.689940 2.415295 2.490115 2.933936 16 C 3.611885 2.338421 3.611399 2.802519 3.143470 17 C 4.722217 1.343193 3.999816 4.126954 4.357740 18 C 5.639422 2.402986 3.561416 5.045466 5.311334 19 C 5.840360 3.592149 2.339940 4.874432 5.120114 20 C 5.123871 4.060812 1.350450 3.804035 4.058807 21 C 2.868291 4.871592 3.227199 2.398734 3.203644 22 C 1.742239 5.012978 4.640930 2.912959 3.868787 23 C 1.714210 6.003879 7.032094 4.523113 5.440846 24 C 2.542488 6.113581 6.600213 4.952436 5.915377 25 C 3.988996 7.097743 7.632443 6.409295 7.373631 26 C 4.704900 8.064027 8.980441 7.375081 8.331333 27 C 6.080142 9.111374 10.011882 8.709533 9.670614 28 C 6.765980 9.305343 9.877752 9.180391 10.144192 29 C 6.299487 8.492843 8.676402 8.434120 9.383838 30 C 4.982981 7.359900 7.470767 7.048872 7.997830 31 C 8.196769 10.547775 11.128464 10.608481 11.571706 32 H 7.363141 6.710931 5.452842 4.593623 3.651205 33 H 7.417557 7.262787 2.766873 4.940234 4.603654 34 H 3.020740 2.591228 4.492622 2.425442 2.778153 35 H 6.282877 2.661212 4.490347 6.025960 6.335515 36 H 3.733080 5.617409 2.999015 3.325888 4.055283 37 H 2.445813 6.604698 8.071148 5.293669 6.157294 38 H 4.432169 8.173671 9.337267 7.230754 8.160546 39 H 6.776735 9.925406 11.033278 9.501229 10.452850 40 H 7.123163 8.896582 8.801267 9.049873 9.978459 41 H 4.920417 6.861128 6.532633 6.602169 7.519119 42 H 5.270188 6.508274 2.254859 3.352176 3.524764 43 H 4.698183 6.962339 3.828430 2.595861 2.698597 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173662 6.618688 6.149697 0.000000 10 N 15.666582 14.235635 13.682885 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188613 14.596811 13 C 3.609627 2.432543 1.452941 4.917430 12.381531 14 C 4.478421 2.869708 2.437497 3.778672 11.382385 15 C 4.911406 3.727328 3.281421 3.578185 10.927068 16 C 5.527346 4.202517 4.193513 3.978676 11.037000 17 C 6.102107 5.145398 5.122086 4.764425 11.226981 18 C 6.364675 5.814760 5.491837 5.028413 11.068579 19 C 5.632762 5.336990 4.737342 4.990446 11.295153 20 C 4.746501 4.253756 3.529217 4.469499 11.371345 21 C 5.770685 4.327785 3.756943 2.409087 9.955450 22 C 7.078458 5.392365 5.045570 1.301664 8.877458 23 C 9.190188 7.256637 7.183303 2.307281 7.767152 24 C 9.293495 7.566184 7.257041 1.377053 6.865391 25 C 10.618740 8.979334 8.586962 2.459685 5.389610 26 C 11.799525 10.040444 9.745698 3.737183 4.831680 27 C 13.031815 11.342227 10.983293 4.876909 3.509229 28 C 13.201968 11.689297 11.194505 5.074799 2.595171 29 C 12.166694 10.801090 10.209803 4.230074 3.509819 30 C 10.841218 9.427656 8.869358 2.846576 4.832466 31 C 14.559376 13.095139 12.565320 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147445 33 H 2.151080 3.228111 2.128638 7.336149 14.520374 34 H 5.849497 4.196433 4.458589 4.075315 11.137855 35 H 7.393992 6.894886 6.575818 5.477527 10.799686 36 H 6.018214 4.873852 4.030771 2.576104 9.735301 37 H 10.051897 8.035402 8.076360 3.350222 7.729821 38 H 11.846284 9.955937 9.788971 4.091124 5.632961 39 H 13.943051 12.180170 11.882058 5.839032 3.491919 40 H 12.479740 11.274119 10.588522 4.862921 3.493084 41 H 10.062843 8.801991 8.150186 2.480894 5.648366 42 H 3.934184 3.308009 2.069213 4.966779 12.171071 43 H 4.155937 2.792363 2.085200 5.148978 12.511074 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612707 1.517837 0.000000 15 C 4.646103 4.114585 2.695600 1.577171 0.000000 16 C 5.023492 5.028176 3.891135 2.589680 1.476576 17 C 5.729960 5.714267 4.985017 3.826620 2.448591 18 C 6.294967 5.848144 5.306483 4.375992 2.812398 19 C 5.792995 4.945963 4.520627 3.905254 2.441832 20 C 4.866031 3.897337 3.187855 2.689580 1.467407 21 C 5.470622 4.786115 2.599130 1.467242 1.586395 22 C 6.606540 6.172161 3.887694 2.619524 2.679759 23 C 8.505420 8.404806 6.089225 4.792684 4.887774 24 C 8.791907 8.376168 6.050648 4.834763 4.713242 25 C 10.189389 9.647160 7.336217 6.189877 5.938320 26 C 11.280066 10.865391 8.500013 7.333260 7.179534 27 C 12.569753 12.058159 9.710946 8.584689 8.345134 28 C 12.873099 12.166508 9.906590 8.852499 8.463549 29 C 11.938603 11.099659 8.935316 7.939735 7.448333 30 C 10.575425 9.796380 7.606632 6.570272 6.119196 31 C 14.268195 13.502962 11.268622 10.247576 9.817588 32 H 1.080240 3.137377 4.463146 4.870841 5.412779 33 H 3.151286 1.079552 2.875823 4.062034 4.425327 34 H 5.110847 5.455482 4.160085 2.758309 2.217691 35 H 7.347041 6.895389 6.352689 5.385863 3.812644 36 H 5.942566 4.881512 2.756790 2.175435 2.211869 37 H 9.280282 9.329273 7.031060 5.733540 5.866021 38 H 11.216822 10.978824 8.584288 7.387199 7.378831 39 H 13.423967 12.994249 10.615647 9.476136 9.294972 40 H 12.359803 11.379294 9.330322 8.420087 7.827132 41 H 9.896450 8.990606 6.912660 5.949626 5.389592 42 H 4.146554 2.666688 1.086080 2.177712 2.915330 43 H 3.904361 3.175867 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639114 3.741090 4.073768 3.658350 2.644542 22 C 3.098239 4.146141 4.664303 4.598900 3.857677 23 C 4.748976 5.607430 6.339016 6.638822 6.124096 24 C 4.809756 5.543459 5.970023 6.148279 5.720232 25 C 6.041463 6.588749 6.822931 7.024701 6.759729 26 C 7.159069 7.707313 8.050797 8.348218 8.088512 27 C 8.344833 8.780603 8.989543 9.289122 9.132422 28 C 8.572157 8.888420 8.870333 9.091330 9.043680 29 C 7.673807 7.948249 7.781382 7.900387 7.884830 30 C 6.367241 6.747458 6.681104 6.777071 6.655224 31 C 9.927113 10.166375 10.062727 10.287601 10.315202 32 H 5.548443 6.176931 6.868088 6.524737 5.706266 33 H 5.513177 6.114085 6.002629 4.920014 3.921010 34 H 1.082050 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160784 3.326651 36 H 3.477919 4.394925 4.392594 3.714905 2.709142 37 H 5.579768 6.383565 7.202142 7.607316 7.135652 38 H 7.262908 7.902122 8.425112 8.775504 8.434704 39 H 9.230566 9.676637 9.956414 10.306257 10.140980 40 H 8.131006 8.300696 7.946886 7.990703 8.072753 41 H 5.774483 6.114142 5.892916 5.864569 5.764133 42 H 4.309028 5.251016 5.278470 4.281195 2.974663 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721087 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409672 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270243 2.794440 29 C 6.492802 5.521955 4.950450 3.765419 2.422056 30 C 5.133137 4.137119 3.768403 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705448 4.229659 32 H 6.295727 7.319562 9.048611 9.454141 10.879505 33 H 5.003232 6.456390 8.792688 8.603415 9.779694 34 H 2.953773 3.063591 4.300269 4.664200 5.988445 35 H 4.922223 5.323819 6.752766 6.298420 6.962148 36 H 1.085130 2.130200 4.480237 3.913999 4.953060 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288256 4.840341 2.737471 2.738095 2.162735 39 H 8.220316 6.865145 5.070784 4.653168 3.404471 40 H 6.953866 6.157733 5.889769 4.632817 3.404746 41 H 4.484835 3.744486 4.035272 2.679132 2.147664 42 H 2.758845 4.154228 6.486016 6.219162 7.372829 43 H 3.082750 4.119795 6.095450 6.159429 7.451201 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913053 13.228266 13.598813 12.713563 11.341175 33 H 11.051035 12.175644 12.169940 11.034669 9.786571 34 H 6.961545 8.220319 8.621845 7.868429 6.543177 35 H 8.143654 8.961574 8.749793 7.670170 6.702841 36 H 6.254993 7.325199 7.327621 6.258532 4.970873 37 H 2.922596 4.252579 5.282391 5.303582 4.304202 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613342 9.735870 9.783585 8.717126 7.449075 43 H 8.517910 9.746563 10.031499 9.150104 7.832253 31 32 33 34 35 31 C 0.000000 32 H 15.006327 0.000000 33 H 13.458692 4.166948 0.000000 34 H 10.008310 5.504243 6.080777 0.000000 35 H 9.851767 7.882507 6.997045 4.191179 0.000000 36 H 8.645742 6.865463 4.864496 3.963298 5.177157 37 H 6.622021 9.745327 9.771030 5.005279 7.556347 38 H 4.582951 11.781793 11.257498 6.905976 8.587791 39 H 2.675670 14.045799 13.147921 9.025628 9.915771 40 H 2.676301 13.175503 11.220899 8.449617 7.757516 41 H 4.595917 10.706307 8.914789 6.106141 5.944953 42 H 11.092409 5.195672 2.573301 4.785176 6.271878 43 H 11.396412 4.810915 3.530601 4.754019 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591398 2.279754 0.000000 39 H 8.313978 4.705976 2.453818 0.000000 40 H 6.590321 6.321175 4.956552 4.303159 0.000000 41 H 4.194385 4.776267 4.296246 4.955347 2.475364 42 H 2.491823 7.491432 8.824384 10.690025 8.997297 43 H 3.227439 6.971399 8.518701 10.596897 9.608752 41 42 43 41 H 0.000000 42 H 6.657326 0.000000 43 H 7.234717 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258418 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8528090437 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8186616343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001316 -0.000000317 -0.000000130 2 9 -0.000000236 -0.000001674 -0.000000014 3 9 -0.000001197 0.000001149 0.000000165 4 8 0.000001128 0.000000701 -0.000000148 5 1 0.000001225 0.000000764 -0.000000078 6 7 0.000000020 0.000002100 -0.000000022 7 7 0.000001066 0.000001358 -0.000000107 8 7 0.000000309 0.000001826 0.000000028 9 7 0.000000010 -0.000000090 -0.000000053 10 7 -0.000000993 -0.000001898 0.000000250 11 6 0.000000677 0.000001561 -0.000000031 12 6 -0.000000345 0.000002136 -0.000000040 13 6 0.000000238 0.000001761 -0.000000088 14 6 0.000000271 0.000000663 0.000000045 15 6 -0.000000296 0.000000480 -0.000000088 16 6 0.000000042 -0.000000475 0.000000114 17 6 -0.000000522 -0.000001041 0.000000071 18 6 -0.000001340 -0.000000923 0.000000046 19 6 -0.000001419 0.000000017 0.000000047 20 6 -0.000001015 0.000000250 0.000000255 21 6 0.000000187 0.000000560 -0.000000023 22 6 0.000000299 0.000000086 -0.000000028 23 6 0.000001213 -0.000000728 -0.000000177 24 6 0.000000503 -0.000000572 -0.000000016 25 6 0.000000151 -0.000000868 -0.000000041 26 6 0.000000607 -0.000001253 -0.000000047 27 6 0.000000354 -0.000001352 0.000000074 28 6 -0.000000452 -0.000001376 0.000000170 29 6 -0.000000983 -0.000001128 0.000000205 30 6 -0.000000599 -0.000000784 0.000000070 31 6 -0.000000687 -0.000001917 -0.000000313 32 1 0.000001092 0.000001425 -0.000000092 33 1 -0.000000743 0.000002390 0.000000082 34 1 0.000000611 -0.000000587 -0.000000052 35 1 -0.000001651 -0.000001338 0.000000103 36 1 -0.000000414 0.000000887 0.000000035 37 1 0.000001670 -0.000001055 -0.000000144 38 1 0.000001254 -0.000001279 -0.000000099 39 1 0.000000740 -0.000001780 -0.000000077 40 1 -0.000001494 -0.000001060 0.000000118 41 1 -0.000000963 -0.000000533 0.000000063 42 1 -0.000000315 0.000001879 0.000000022 43 1 0.000000679 0.000002034 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000892 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 0.000000090 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 47 DE= -7.23D-11 DEPred=-1.26D-11 R= 5.73D+00 Trust test= 5.73D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00137 0.00172 0.00311 0.00995 0.01078 Eigenvalues --- 0.01200 0.01450 0.01526 0.01573 0.01799 Eigenvalues --- 0.01869 0.01888 0.01952 0.02026 0.02088 Eigenvalues --- 0.02099 0.02139 0.02152 0.02160 0.02191 Eigenvalues --- 0.02200 0.02212 0.02220 0.02245 0.02395 Eigenvalues --- 0.02450 0.02463 0.02529 0.02557 0.02635 Eigenvalues --- 0.02858 0.03352 0.04352 0.05222 0.05249 Eigenvalues --- 0.05538 0.05825 0.06569 0.06730 0.06817 Eigenvalues --- 0.07731 0.08271 0.09104 0.10169 0.12196 Eigenvalues --- 0.12945 0.15210 0.15815 0.15936 0.15964 Eigenvalues --- 0.15993 0.15999 0.16006 0.16018 0.16140 Eigenvalues --- 0.16654 0.17687 0.18494 0.20738 0.21036 Eigenvalues --- 0.21996 0.22485 0.22805 0.22975 0.23855 Eigenvalues --- 0.23951 0.24240 0.24438 0.24624 0.24950 Eigenvalues --- 0.25006 0.25422 0.25669 0.26028 0.27672 Eigenvalues --- 0.29153 0.29983 0.30514 0.31468 0.32138 Eigenvalues --- 0.32802 0.33275 0.34333 0.34799 0.34991 Eigenvalues --- 0.35075 0.35137 0.35272 0.35371 0.35397 Eigenvalues --- 0.35431 0.35516 0.35601 0.35746 0.35837 Eigenvalues --- 0.35985 0.36148 0.36302 0.40281 0.41189 Eigenvalues --- 0.42014 0.42556 0.44041 0.45809 0.46305 Eigenvalues --- 0.46676 0.47874 0.48395 0.48680 0.49772 Eigenvalues --- 0.50387 0.51259 0.52065 0.52814 0.53687 Eigenvalues --- 0.55583 0.56723 0.57170 0.58040 0.60939 Eigenvalues --- 0.64387 0.66379 1.28443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.82307770D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54427 0.45573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00001 2.98043 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 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-0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.747599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726248 5.241560 7.313084 2 9 0 -1.081843 8.017214 3.886826 3 9 0 3.941683 9.708347 4.064355 4 8 0 3.113902 5.632916 4.849579 5 1 0 3.282479 5.418422 3.910386 6 7 0 5.207422 7.486112 0.927564 7 7 0 4.350371 6.048691 2.434529 8 7 0 4.957703 7.084136 3.062217 9 7 0 2.066876 7.504836 8.473770 10 7 0 -0.539487 9.410686 15.374383 11 6 0 4.524225 6.338766 1.157624 12 6 0 5.457633 7.928349 2.149261 13 6 0 4.960711 7.154508 4.513450 14 6 0 3.562373 6.916839 5.053813 15 6 0 2.450012 8.030576 4.955223 16 6 0 1.092104 7.559629 4.616746 17 6 0 0.152609 8.435594 4.211252 18 6 0 0.395082 9.854213 4.354231 19 6 0 1.684759 10.264455 4.333343 20 6 0 2.693076 9.394721 4.472198 21 6 0 3.118959 7.538268 6.306812 22 6 0 2.337681 6.872028 7.368986 23 6 0 1.066150 5.465774 8.879134 24 6 0 1.345599 6.720378 9.345927 25 6 0 0.942362 7.281871 10.649960 26 6 0 0.409142 6.470517 11.659460 27 6 0 0.024277 7.012880 12.874905 28 6 0 0.175031 8.386305 13.099515 29 6 0 0.713267 9.206752 12.102099 30 6 0 1.092524 8.653109 10.889370 31 6 0 -0.220038 8.952809 14.357629 32 1 0 4.145242 5.699395 0.373725 33 1 0 5.983046 8.833410 2.414287 34 1 0 0.855988 6.507994 4.712370 35 1 0 -0.443554 10.491745 4.629333 36 1 0 3.764675 8.310624 6.711809 37 1 0 0.507929 4.673843 9.356463 38 1 0 0.300735 5.402563 11.506665 39 1 0 -0.386282 6.377453 13.651152 40 1 0 0.830678 10.269925 12.278257 41 1 0 1.509712 9.282274 10.112412 42 1 0 5.360187 8.120785 4.807212 43 1 0 5.603749 6.364727 4.909683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227702 0.000000 3 F 5.951015 5.303514 0.000000 4 O 2.854400 4.920980 4.232132 0.000000 5 H 3.745863 5.079526 4.343008 0.978013 0.000000 6 N 7.611271 6.970951 4.047206 4.816572 4.108281 7 N 5.598015 5.957616 4.026965 2.744847 1.927637 8 N 5.648651 6.166582 2.987150 2.949628 2.510054 9 N 2.566249 5.587219 5.273832 4.211307 5.162876 10 N 9.354127 11.584467 12.169068 11.763940 12.726697 11 C 6.849980 6.457068 4.488042 4.014694 3.157002 12 C 6.914270 6.766962 3.022264 4.248977 3.759334 13 C 4.686051 6.135909 2.786073 2.416388 2.488804 14 C 3.358901 4.913393 2.985871 1.375244 1.905524 15 C 3.723165 3.689939 2.415293 2.490118 2.933946 16 C 3.611899 2.338421 3.611403 2.802517 3.143479 17 C 4.722240 1.343193 3.999820 4.126950 4.357744 18 C 5.639448 2.402986 3.561416 5.045464 5.311338 19 C 5.840381 3.592152 2.339939 4.874434 5.120121 20 C 5.123878 4.060813 1.350450 3.804035 4.058815 21 C 2.868290 4.871597 3.227187 2.398734 3.203646 22 C 1.742240 5.012987 4.640918 2.912959 3.868789 23 C 1.714210 6.003904 7.032085 4.523112 5.440847 24 C 2.542488 6.113595 6.600198 4.952435 5.915378 25 C 3.988996 7.097755 7.632425 6.409295 7.373632 26 C 4.704901 8.064066 8.980424 7.375079 8.331334 27 C 6.080143 9.111409 10.011864 8.709532 9.670615 28 C 6.765980 9.305354 9.877732 9.180390 10.144194 29 C 6.299487 8.492828 8.676381 8.434121 9.383840 30 C 4.982980 7.359881 7.470747 7.048873 7.997832 31 C 8.196768 10.547785 11.128444 10.608481 11.571708 32 H 7.363141 6.710930 5.452878 4.593620 3.651201 33 H 7.417542 7.262727 2.766840 4.940222 4.603642 34 H 3.020748 2.591227 4.492627 2.425440 2.778165 35 H 6.282913 2.661209 4.490347 6.025962 6.335520 36 H 3.733078 5.617415 2.998996 3.325888 4.055283 37 H 2.445814 6.604728 8.071141 5.293669 6.157296 38 H 4.432170 8.173730 9.337251 7.230751 8.160546 39 H 6.776735 9.925457 11.033260 9.501227 10.452850 40 H 7.123163 8.896548 8.801245 9.049875 9.978462 41 H 4.920416 6.861083 6.532611 6.602170 7.519121 42 H 5.270184 6.508270 2.254849 3.352176 3.524760 43 H 4.698175 6.962333 3.828425 2.595862 2.698589 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173653 6.618696 6.149697 0.000000 10 N 15.666573 14.235643 13.682885 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188603 14.596801 13 C 3.609627 2.432542 1.452941 4.917433 12.381534 14 C 4.478414 2.869716 2.437497 3.778671 11.382384 15 C 4.911393 3.727349 3.281423 3.578180 10.927063 16 C 5.527325 4.202536 4.193509 3.978670 11.036994 17 C 6.102070 5.145411 5.122075 4.764429 11.226989 18 C 6.364634 5.814772 5.491826 5.028426 11.068598 19 C 5.632732 5.337007 4.737337 4.990456 11.295165 20 C 4.746488 4.253779 3.529219 4.469493 11.371339 21 C 5.770677 4.327793 3.756942 2.409087 9.955451 22 C 7.078448 5.392371 5.045569 1.301664 8.877457 23 C 9.190178 7.256640 7.183300 2.307281 7.767152 24 C 9.293485 7.566190 7.257040 1.377053 6.865390 25 C 10.618731 8.979341 8.586962 2.459685 5.389610 26 C 11.799514 10.040447 9.745693 3.737181 4.831680 27 C 13.031804 11.342231 10.983288 4.876907 3.509229 28 C 13.201958 11.689304 11.194505 5.074799 2.595171 29 C 12.166686 10.801100 10.209809 4.230076 3.509818 30 C 10.841210 9.427666 8.869363 2.846579 4.832466 31 C 14.559367 13.095146 12.565320 6.476604 1.159951 32 H 2.151121 2.100237 3.131388 8.555112 16.147448 33 H 2.151080 3.228111 2.128638 7.336132 14.520357 34 H 5.849483 4.196454 4.458588 4.075301 11.137841 35 H 7.393947 6.894897 6.575806 5.477552 10.799722 36 H 6.018208 4.873859 4.030770 2.576106 9.735303 37 H 10.051887 8.035405 8.076357 3.350222 7.729819 38 H 11.846270 9.955936 9.788960 4.091119 5.632962 39 H 13.943039 12.180172 11.882050 5.839029 3.491919 40 H 12.479733 11.274132 10.588531 4.862924 3.493084 41 H 10.062837 8.802004 8.150196 2.480900 5.648367 42 H 3.934186 3.308010 2.069213 4.966783 12.171075 43 H 4.155942 2.792351 2.085199 5.148983 12.511081 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054580 3.612698 1.517837 0.000000 15 C 4.646110 4.114566 2.695602 1.577174 0.000000 16 C 5.023494 5.028149 3.891133 2.589679 1.476575 17 C 5.729953 5.714226 4.985013 3.826619 2.448590 18 C 6.294958 5.848100 5.306480 4.375993 2.812398 19 C 5.792995 4.945926 4.520628 3.905259 2.441836 20 C 4.866042 3.897314 3.187856 2.689582 1.467407 21 C 5.470624 4.786104 2.599129 1.467241 1.586396 22 C 6.606540 6.172151 3.887695 2.619524 2.679759 23 C 8.505417 8.404796 6.089222 4.792682 4.887777 24 C 8.791905 8.376158 6.050648 4.834762 4.713240 25 C 10.189389 9.647149 7.336219 6.189876 5.938317 26 C 11.280064 10.865377 8.500006 7.333256 7.179536 27 C 12.569751 12.058146 9.710941 8.584686 8.345135 28 C 12.873099 12.166498 9.906593 8.852499 8.463544 29 C 11.938604 11.099653 8.935327 7.939737 7.448322 30 C 10.575426 9.796374 7.606644 6.570274 6.119185 31 C 14.268195 13.502952 11.268625 10.247575 9.817583 32 H 1.080240 3.137377 4.463145 4.870845 5.412793 33 H 3.151287 1.079551 2.875824 4.062019 4.425293 34 H 5.110853 5.455463 4.160084 2.758307 2.217690 35 H 7.347028 6.895343 6.352689 5.385869 3.812647 36 H 5.942568 4.881504 2.756790 2.175434 2.211868 37 H 9.280279 9.329263 7.031056 5.733538 5.866027 38 H 11.216817 10.978806 8.584273 7.387192 7.378837 39 H 13.423965 12.994234 10.615637 9.476131 9.294976 40 H 12.359806 11.379291 9.330340 8.420091 7.827117 41 H 9.896452 8.990604 6.912681 5.949632 5.389574 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904356 3.175877 1.092818 2.119626 3.566957 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639113 3.741095 4.073780 3.658361 2.644542 22 C 3.098239 4.146151 4.664319 4.598913 3.857677 23 C 4.748984 5.607451 6.339044 6.638843 6.124100 24 C 4.809756 5.543471 5.970045 6.148294 5.720231 25 C 6.041460 6.588759 6.822951 7.024715 6.759725 26 C 7.159080 7.707343 8.050836 8.348243 8.088515 27 C 8.344842 8.780630 8.989581 9.289146 9.132423 28 C 8.572152 8.888428 8.870353 9.091342 9.043675 29 C 7.673788 7.948237 7.781381 7.900386 7.884819 30 C 6.367221 6.747444 6.681101 6.777069 6.655212 31 C 9.927108 10.166383 10.062747 10.287613 10.315196 32 H 5.548455 6.176934 6.868089 6.524747 5.706285 33 H 5.513135 6.114028 6.002564 4.919953 3.920965 34 H 1.082050 2.112227 3.396746 3.865427 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477919 4.394931 4.392607 3.714917 2.709141 37 H 5.579779 6.383590 7.202173 7.607339 7.135657 38 H 7.262931 7.902168 8.425164 8.775538 8.434711 39 H 9.230583 9.676676 9.956462 10.306288 10.140984 40 H 8.130978 8.300670 7.946870 7.990692 8.072737 41 H 5.774447 6.114105 5.892890 5.864551 5.764114 42 H 4.309026 5.251013 5.278469 4.281196 2.974664 43 H 4.676381 5.872922 6.294065 5.558644 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028429 2.508350 1.400610 27 C 7.279625 5.973845 4.409674 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794439 29 C 6.492806 5.521957 4.950448 3.765419 2.422056 30 C 5.133141 4.137121 3.768401 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295731 7.319564 9.048611 9.454142 10.879507 33 H 5.003213 6.456373 8.792672 8.603398 9.779677 34 H 2.953768 3.063584 4.300270 4.664191 5.988433 35 H 4.922241 5.323845 6.752807 6.298455 6.962184 36 H 1.085130 2.130200 4.480235 3.914000 4.953062 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288250 4.840337 2.737475 2.738095 2.162735 39 H 8.220312 6.865143 5.070786 4.653168 3.404471 40 H 6.953872 6.157736 5.889767 4.632817 3.404746 41 H 4.484843 3.744490 4.035268 2.679132 2.147664 42 H 2.758846 4.154229 6.486014 6.219163 7.372832 43 H 3.082750 4.119796 6.095445 6.159430 7.451205 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228269 13.598816 12.713565 11.341177 33 H 11.051014 12.175623 12.169924 11.034657 9.786559 34 H 6.961548 8.220319 8.621831 7.868403 6.543149 35 H 8.143712 8.961631 8.749829 7.670181 6.702848 36 H 6.254986 7.325195 7.327623 6.258543 4.970885 37 H 2.922600 4.252581 5.282389 5.303578 4.304197 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613334 9.735864 9.783590 8.717141 7.449090 43 H 8.517900 9.746557 10.031505 9.150123 7.832272 31 32 33 34 35 31 C 0.000000 32 H 15.006330 0.000000 33 H 13.458675 4.166948 0.000000 34 H 10.008296 5.504258 6.080745 0.000000 35 H 9.851804 7.882503 6.996977 4.191178 0.000000 36 H 8.645745 6.865468 4.864480 3.963293 5.177179 37 H 6.622019 9.745327 9.771014 5.005283 7.556392 38 H 4.582951 11.781795 11.257473 6.905992 8.587865 39 H 2.675669 14.045801 13.147897 9.025636 9.915841 40 H 2.676301 13.175506 11.220891 8.449582 7.757507 41 H 4.595917 10.706309 8.914781 6.106099 5.944933 42 H 11.092413 5.195674 2.573301 4.785174 6.271881 43 H 11.396418 4.810907 3.530618 4.754018 7.326714 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591384 2.279765 0.000000 39 H 8.313969 4.705980 2.453819 0.000000 40 H 6.590338 6.321170 4.956552 4.303159 0.000000 41 H 4.194408 4.776261 4.296245 4.955347 2.475365 42 H 2.491823 7.491428 8.824366 10.690013 8.997320 43 H 3.227439 6.971393 8.518678 10.596882 9.608780 41 42 43 41 H 0.000000 42 H 6.657353 0.000000 43 H 7.234749 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258416 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526170543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184696473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000031 0.000029 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2425 2270. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2930 1786. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001370 -0.000000217 -0.000000081 2 9 -0.000000279 -0.000001676 0.000000030 3 9 -0.000001112 0.000001125 0.000000056 4 8 0.000001059 0.000000634 -0.000000124 5 1 0.000001215 0.000000792 -0.000000101 6 7 0.000000105 0.000002002 -0.000000014 7 7 0.000000690 0.000001443 -0.000000002 8 7 0.000000298 0.000001702 -0.000000149 9 7 0.000000094 -0.000000122 -0.000000013 10 7 -0.000001013 -0.000001963 0.000000079 11 6 0.000000797 0.000001696 -0.000000047 12 6 -0.000000200 0.000002135 -0.000000029 13 6 0.000000204 0.000001682 0.000000045 14 6 0.000000457 0.000001049 -0.000000017 15 6 -0.000000196 0.000000058 0.000000148 16 6 -0.000000014 -0.000000503 -0.000000070 17 6 -0.000000387 -0.000000946 0.000000025 18 6 -0.000001235 -0.000000737 0.000000108 19 6 -0.000001689 -0.000000324 0.000000213 20 6 -0.000001033 0.000000523 0.000000036 21 6 -0.000000080 0.000000593 -0.000000060 22 6 0.000000423 0.000000104 -0.000000059 23 6 0.000001111 -0.000000751 -0.000000056 24 6 0.000000514 -0.000000638 -0.000000059 25 6 0.000000175 -0.000000911 -0.000000011 26 6 0.000000620 -0.000001269 0.000000006 27 6 0.000000311 -0.000001589 -0.000000083 28 6 -0.000000440 -0.000001401 0.000000062 29 6 -0.000000854 -0.000001074 0.000000062 30 6 -0.000000596 -0.000000716 0.000000064 31 6 -0.000000752 -0.000001708 0.000000076 32 1 0.000001041 0.000001462 -0.000000080 33 1 -0.000000704 0.000002346 0.000000039 34 1 0.000000613 -0.000000633 -0.000000051 35 1 -0.000001610 -0.000001389 0.000000174 36 1 -0.000000387 0.000000883 0.000000030 37 1 0.000001635 -0.000001053 -0.000000148 38 1 0.000001207 -0.000001272 -0.000000124 39 1 0.000000666 -0.000001785 -0.000000076 40 1 -0.000001476 -0.000001017 0.000000137 41 1 -0.000000927 -0.000000534 0.000000116 42 1 -0.000000279 0.000001932 0.000000023 43 1 0.000000658 0.000002066 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000044 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 48 DE= 3.82D-11 DEPred=-3.75D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00208 0.00270 0.00955 0.01072 Eigenvalues --- 0.01194 0.01478 0.01494 0.01573 0.01797 Eigenvalues --- 0.01874 0.01892 0.01958 0.02006 0.02098 Eigenvalues --- 0.02102 0.02134 0.02151 0.02158 0.02190 Eigenvalues --- 0.02193 0.02212 0.02219 0.02247 0.02355 Eigenvalues --- 0.02445 0.02469 0.02513 0.02545 0.02632 Eigenvalues --- 0.02812 0.03359 0.04585 0.05218 0.05264 Eigenvalues --- 0.05545 0.05823 0.06562 0.06695 0.06854 Eigenvalues --- 0.07631 0.08298 0.09145 0.10126 0.12193 Eigenvalues --- 0.13062 0.15274 0.15841 0.15961 0.15990 Eigenvalues --- 0.15999 0.16000 0.16006 0.16018 0.16144 Eigenvalues --- 0.16648 0.17645 0.18548 0.20639 0.21000 Eigenvalues --- 0.22005 0.22436 0.22840 0.22996 0.23878 Eigenvalues --- 0.23970 0.24245 0.24505 0.24595 0.24969 Eigenvalues --- 0.25005 0.25416 0.25729 0.26031 0.27726 Eigenvalues --- 0.29090 0.30093 0.30596 0.31289 0.32269 Eigenvalues --- 0.32630 0.33299 0.34365 0.34806 0.34992 Eigenvalues --- 0.35076 0.35142 0.35272 0.35372 0.35412 Eigenvalues --- 0.35443 0.35539 0.35628 0.35742 0.35838 Eigenvalues --- 0.35986 0.36183 0.36355 0.40245 0.41252 Eigenvalues --- 0.42012 0.42557 0.44480 0.45824 0.46467 Eigenvalues --- 0.46680 0.47859 0.48468 0.48874 0.49843 Eigenvalues --- 0.50640 0.51308 0.52091 0.52719 0.53661 Eigenvalues --- 0.55374 0.56683 0.57208 0.58113 0.60959 Eigenvalues --- 0.64402 0.66517 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.13246762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50354 0.49646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 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0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 -0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 -0.00000 0.00000 0.00000 1.86623 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-0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.618492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726201 5.241584 7.313068 2 9 0 -1.081846 8.017162 3.886754 3 9 0 3.941655 9.708358 4.064345 4 8 0 3.113912 5.632922 4.849590 5 1 0 3.282502 5.418422 3.910401 6 7 0 5.207448 7.486111 0.927583 7 7 0 4.350407 6.048687 2.434552 8 7 0 4.957717 7.084148 3.062237 9 7 0 2.066859 7.504846 8.473770 10 7 0 -0.539404 9.410664 15.374428 11 6 0 4.524269 6.338755 1.157646 12 6 0 5.457640 7.928363 2.149278 13 6 0 4.960708 7.154533 4.513469 14 6 0 3.562366 6.916853 5.053819 15 6 0 2.449993 8.030574 4.955205 16 6 0 1.092095 7.559608 4.616711 17 6 0 0.152596 8.435560 4.211198 18 6 0 0.395048 9.854182 4.354173 19 6 0 1.684720 10.264439 4.333301 20 6 0 2.693047 9.394719 4.472175 21 6 0 3.118928 7.538286 6.306807 22 6 0 2.337651 6.872044 7.368980 23 6 0 1.066111 5.465793 8.879122 24 6 0 1.345577 6.720389 9.345924 25 6 0 0.942358 7.281875 10.649966 26 6 0 0.409089 6.470528 11.659446 27 6 0 0.024246 7.012883 12.874901 28 6 0 0.175070 8.386296 13.099542 29 6 0 0.713354 9.206736 12.102146 30 6 0 1.092589 8.653101 10.889406 31 6 0 -0.219975 8.952793 14.357666 32 1 0 4.145304 5.699371 0.373749 33 1 0 5.983035 8.833434 2.414301 34 1 0 0.855991 6.507970 4.712335 35 1 0 -0.443599 10.491705 4.629260 36 1 0 3.764630 8.310654 6.711805 37 1 0 0.507886 4.673862 9.356448 38 1 0 0.300626 5.402583 11.506627 39 1 0 -0.386351 6.377461 13.651131 40 1 0 0.830820 10.269900 12.278328 41 1 0 1.509814 9.282261 10.112465 42 1 0 5.360169 8.120817 4.807227 43 1 0 5.603749 6.364763 4.909716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227676 0.000000 3 F 5.951009 5.303512 0.000000 4 O 2.854402 4.920980 4.232132 0.000000 5 H 3.745863 5.079522 4.343009 0.978013 0.000000 6 N 7.611269 6.970935 4.047208 4.816570 4.108280 7 N 5.598017 5.957613 4.026970 2.744848 1.927638 8 N 5.648655 6.166576 2.987152 2.949628 2.510054 9 N 2.566249 5.587265 5.273836 4.211306 5.162876 10 N 9.354128 11.584591 12.169079 11.763939 12.726699 11 C 6.849978 6.457059 4.488047 4.014693 3.157002 12 C 6.914271 6.766948 3.022263 4.248975 3.759333 13 C 4.686061 6.135907 2.786072 2.416388 2.488804 14 C 3.358904 4.913393 2.985869 1.375245 1.905525 15 C 3.723152 3.689939 2.415294 2.490116 2.933944 16 C 3.611879 2.338421 3.611402 2.802516 3.143475 17 C 4.722215 1.343193 3.999819 4.126950 4.357742 18 C 5.639423 2.402986 3.561416 5.045463 5.311337 19 C 5.840360 3.592151 2.339940 4.874433 5.120121 20 C 5.123865 4.060812 1.350450 3.804035 4.058816 21 C 2.868291 4.871600 3.227185 2.398733 3.203646 22 C 1.742239 5.012999 4.640917 2.912958 3.868789 23 C 1.714210 6.003911 7.032083 4.523113 5.440848 24 C 2.542488 6.113636 6.600201 4.952435 5.915379 25 C 3.988996 7.097823 7.632431 6.409294 7.373634 26 C 4.704900 8.064100 8.980430 7.375079 8.331334 27 C 6.080143 9.111465 10.011871 8.709531 9.670615 28 C 6.765981 9.305458 9.877741 9.180389 10.144196 29 C 6.299488 8.492967 8.676392 8.434120 9.383844 30 C 4.982982 7.360008 7.470757 7.048872 7.997836 31 C 8.196769 10.547901 11.128454 10.608480 11.571710 32 H 7.363137 6.710921 5.452884 4.593620 3.651201 33 H 7.417543 7.262710 2.766834 4.940220 4.603640 34 H 3.020731 2.591227 4.492626 2.425439 2.778159 35 H 6.282884 2.661209 4.490347 6.025960 6.335518 36 H 3.733083 5.617418 2.998992 3.325887 4.055283 37 H 2.445813 6.604730 8.071138 5.293669 6.157296 38 H 4.432169 8.173721 9.337255 7.230752 8.160544 39 H 6.776735 9.925492 11.033266 9.501226 10.452849 40 H 7.123165 8.896720 8.801258 9.049874 9.978466 41 H 4.920419 6.861243 6.532623 6.602170 7.519127 42 H 5.270194 6.508269 2.254848 3.352176 3.524761 43 H 4.698193 6.962332 3.828425 2.595861 2.698589 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173653 6.618697 6.149694 0.000000 10 N 15.666574 14.235643 13.682875 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401114 12 C 1.323149 2.200119 1.340192 7.188599 14.596792 13 C 3.609627 2.432541 1.452941 4.917425 12.381510 14 C 4.478412 2.869717 2.437496 3.778670 11.382381 15 C 4.911389 3.727350 3.281422 3.578196 10.927092 16 C 5.527314 4.202535 4.193505 3.978702 11.037059 17 C 6.102058 5.145410 5.122071 4.764468 11.227083 18 C 6.364627 5.814775 5.491825 5.028460 11.068691 19 C 5.632729 5.337012 4.737337 4.990477 11.295226 20 C 4.746486 4.253783 3.529219 4.469508 11.371373 21 C 5.770675 4.327795 3.756943 2.409086 9.955448 22 C 7.078447 5.392372 5.045569 1.301664 8.877457 23 C 9.190177 7.256642 7.183302 2.307281 7.767154 24 C 9.293485 7.566192 7.257038 1.377053 6.865391 25 C 10.618731 8.979342 8.586958 2.459685 5.389610 26 C 11.799515 10.040448 9.745694 3.737184 4.831680 27 C 13.031805 11.342232 10.983286 4.876909 3.509229 28 C 13.201960 11.689305 11.194498 5.074798 2.595171 29 C 12.166688 10.801101 10.209796 4.230072 3.509818 30 C 10.841211 9.427667 8.869352 2.846575 4.832465 31 C 14.559368 13.095147 12.565311 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555116 16.147463 33 H 2.151080 3.228111 2.128638 7.336126 14.520341 34 H 5.849469 4.196448 4.458582 4.075335 11.137908 35 H 7.393940 6.894900 6.575806 5.477589 10.799836 36 H 6.018207 4.873861 4.030771 2.576098 9.735285 37 H 10.051886 8.035407 8.076359 3.350222 7.729825 38 H 11.846272 9.955939 9.788967 4.091125 5.632961 39 H 13.943040 12.180173 11.882051 5.839032 3.491919 40 H 12.479735 11.274132 10.588514 4.862918 3.493084 41 H 10.062838 8.802006 8.150181 2.480892 5.648366 42 H 3.934186 3.308010 2.069213 4.966774 12.171047 43 H 4.155943 2.792349 2.085199 5.148967 12.511037 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054580 3.612695 1.517837 0.000000 15 C 4.646109 4.114561 2.695602 1.577173 0.000000 16 C 5.023488 5.028140 3.891132 2.589679 1.476575 17 C 5.729948 5.714215 4.985011 3.826619 2.448590 18 C 6.294958 5.848092 5.306480 4.375993 2.812398 19 C 5.792998 4.945921 4.520627 3.905257 2.441835 20 C 4.866045 3.897309 3.187855 2.689580 1.467407 21 C 5.470624 4.786103 2.599131 1.467241 1.586396 22 C 6.606540 6.172149 3.887694 2.619524 2.679762 23 C 8.505417 8.404795 6.089225 4.792684 4.887777 24 C 8.791908 8.376155 6.050643 4.834762 4.713251 25 C 10.189392 9.647145 7.336208 6.189875 5.938335 26 C 11.280066 10.865378 8.500005 7.333258 7.179546 27 C 12.569754 12.058144 9.710935 8.584686 8.345150 28 C 12.873105 12.166491 9.906574 8.852496 8.463571 29 C 11.938612 11.099642 8.935299 7.939732 7.448358 30 C 10.575434 9.796364 7.606617 6.570270 6.119218 31 C 14.268202 13.502944 11.268603 10.247572 9.817611 32 H 1.080240 3.137377 4.463144 4.870845 5.412793 33 H 3.151286 1.079551 2.875825 4.062016 4.425287 34 H 5.110843 5.455451 4.160083 2.758308 2.217690 35 H 7.347028 6.895336 6.352689 5.385868 3.812647 36 H 5.942568 4.881503 2.756791 2.175433 2.211868 37 H 9.280278 9.329262 7.031060 5.733540 5.866024 38 H 11.216817 10.978813 8.584285 7.387198 7.378838 39 H 13.423966 12.994235 10.615637 9.476133 9.294986 40 H 12.359816 11.379275 9.330301 8.420084 7.827160 41 H 9.896462 8.990590 6.912644 5.949624 5.389618 42 H 4.146555 2.666689 1.086079 2.177712 2.915333 43 H 3.904355 3.175879 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639116 3.741097 4.073779 3.658359 2.644540 22 C 3.098248 4.146159 4.664324 4.598914 3.857677 23 C 4.748988 5.607454 6.339042 6.638838 6.124097 24 C 4.809782 5.543504 5.970071 6.148309 5.720241 25 C 6.041501 6.588813 6.823000 7.024745 6.759744 26 C 7.159100 7.707369 8.050859 8.348257 8.088524 27 C 8.344873 8.780674 8.989620 9.289171 9.132439 28 C 8.572209 8.888509 8.870431 9.091393 9.043704 29 C 7.673865 7.948347 7.781490 7.900457 7.884857 30 C 6.367294 6.747546 6.681200 6.777134 6.655248 31 C 9.927170 10.166472 10.062833 10.287670 10.315228 32 H 5.548450 6.176930 6.868090 6.524751 5.706289 33 H 5.513124 6.114014 6.002552 4.919944 3.920957 34 H 1.082049 2.112227 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477921 4.394933 4.392607 3.714913 2.709138 37 H 5.579780 6.383588 7.202167 7.607332 7.135653 38 H 7.262928 7.902161 8.425155 8.775532 8.434711 39 H 9.230602 9.676702 9.956485 10.306303 10.140995 40 H 8.131072 8.300806 7.947009 7.990784 8.072785 41 H 5.774542 6.114237 5.893023 5.864639 5.764162 42 H 4.309026 5.251012 5.278469 4.281196 2.974664 43 H 4.676381 5.872921 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612473 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093774 4.721088 3.028427 2.508350 1.400610 27 C 7.279626 5.973847 4.409673 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492800 5.521955 4.950452 3.765419 2.422056 30 C 5.133135 4.137118 3.768405 2.486306 1.400057 31 C 8.829803 7.727399 6.620243 5.705448 4.229659 32 H 6.295732 7.319564 9.048611 9.454146 10.879514 33 H 5.003211 6.456370 8.792671 8.603394 9.779670 34 H 2.953774 3.063598 4.300279 4.664222 5.988477 35 H 4.922240 5.323848 6.752802 6.298484 6.962240 36 H 1.085130 2.130199 4.480236 3.913994 4.953052 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288257 4.840342 2.737470 2.738096 2.162736 39 H 8.220316 6.865146 5.070784 4.653168 3.404471 40 H 6.953863 6.157732 5.889771 4.632817 3.404746 41 H 4.484833 3.744486 4.035274 2.679132 2.147664 42 H 2.758848 4.154229 6.486017 6.219157 7.372820 43 H 3.082751 4.119795 6.095449 6.159419 7.451184 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454172 3.720412 32 H 11.913058 13.228274 13.598828 12.713582 11.341192 33 H 11.051014 12.175620 12.169911 11.034637 9.786541 34 H 6.961572 8.220354 8.621891 7.868481 6.543224 35 H 8.143737 8.961677 8.749924 7.670313 6.702967 36 H 6.254988 7.325192 7.327608 6.258516 4.970858 37 H 2.922596 4.252580 5.282394 5.303586 4.304205 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613335 9.735859 9.783568 8.717106 7.449058 43 H 8.517895 9.746542 10.031470 9.150072 7.832225 31 32 33 34 35 31 C 0.000000 32 H 15.006343 0.000000 33 H 13.458660 4.166948 0.000000 34 H 10.008360 5.504247 6.080733 0.000000 35 H 9.851910 7.882504 6.996966 4.191178 0.000000 36 H 8.645728 6.865469 4.864479 3.963298 5.177178 37 H 6.622024 9.745325 9.771014 5.005289 7.556383 38 H 4.582951 11.781791 11.257482 6.905991 8.587852 39 H 2.675670 14.045803 13.147898 9.025659 9.915867 40 H 2.676301 13.175528 11.220864 8.449675 7.757679 41 H 4.595917 10.706330 8.914756 6.106192 5.945091 42 H 11.092388 5.195674 2.573302 4.785175 6.271882 43 H 11.396377 4.810905 3.530622 4.754017 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591398 2.279750 0.000000 39 H 8.313972 4.705976 2.453818 0.000000 40 H 6.590301 6.321179 4.956552 4.303159 0.000000 41 H 4.194366 4.776271 4.296246 4.955347 2.475364 42 H 2.491826 7.491433 8.824382 10.690015 8.997272 43 H 3.227441 6.971399 8.518693 10.596877 9.608714 41 42 43 41 H 0.000000 42 H 6.657306 0.000000 43 H 7.234687 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258401 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8515839060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8174365260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000002 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2318 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2328 1626. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001265 -0.000000282 -0.000000133 2 9 -0.000000218 -0.000001675 0.000000040 3 9 -0.000001225 0.000001195 0.000000098 4 8 0.000001171 0.000000707 -0.000000164 5 1 0.000001248 0.000000796 -0.000000044 6 7 0.000000110 0.000001992 -0.000000028 7 7 0.000000855 0.000001506 -0.000000149 8 7 0.000000211 0.000001794 0.000000018 9 7 0.000000058 -0.000000151 -0.000000007 10 7 -0.000001042 -0.000001943 0.000000093 11 6 0.000000609 0.000001593 -0.000000045 12 6 -0.000000133 0.000002067 -0.000000000 13 6 0.000000311 0.000001744 -0.000000012 14 6 0.000000123 0.000000509 -0.000000056 15 6 -0.000000067 0.000000544 0.000000003 16 6 -0.000000034 -0.000000438 -0.000000014 17 6 -0.000000499 -0.000001098 0.000000056 18 6 -0.000001232 -0.000000860 0.000000198 19 6 -0.000001415 -0.000000100 0.000000126 20 6 -0.000001164 0.000000327 -0.000000005 21 6 0.000000045 0.000000616 -0.000000013 22 6 0.000000497 0.000000051 0.000000021 23 6 0.000001351 -0.000000732 -0.000000100 24 6 0.000000391 -0.000000579 -0.000000038 25 6 0.000000210 -0.000000829 -0.000000012 26 6 0.000000660 -0.000001232 -0.000000111 27 6 0.000000334 -0.000001476 0.000000031 28 6 -0.000000453 -0.000001495 -0.000000005 29 6 -0.000000893 -0.000001044 0.000000067 30 6 -0.000000585 -0.000000877 0.000000054 31 6 -0.000000745 -0.000001708 0.000000139 32 1 0.000001039 0.000001460 -0.000000104 33 1 -0.000000703 0.000002386 0.000000090 34 1 0.000000605 -0.000000652 -0.000000049 35 1 -0.000001666 -0.000001340 0.000000144 36 1 -0.000000431 0.000000911 0.000000071 37 1 0.000001614 -0.000001046 -0.000000156 38 1 0.000001246 -0.000001287 -0.000000105 39 1 0.000000701 -0.000001779 -0.000000059 40 1 -0.000001543 -0.000001021 0.000000128 41 1 -0.000000984 -0.000000523 0.000000076 42 1 -0.000000319 0.000001924 0.000000031 43 1 0.000000698 0.000002043 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000890 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 0.000000044 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 49 DE= 3.09D-11 DEPred=-1.62D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00215 0.00261 0.00959 0.01076 Eigenvalues --- 0.01204 0.01454 0.01493 0.01570 0.01795 Eigenvalues --- 0.01875 0.01889 0.01953 0.02013 0.02091 Eigenvalues --- 0.02099 0.02123 0.02151 0.02159 0.02189 Eigenvalues --- 0.02193 0.02212 0.02220 0.02245 0.02359 Eigenvalues --- 0.02455 0.02463 0.02507 0.02545 0.02640 Eigenvalues --- 0.02836 0.03358 0.04394 0.05234 0.05277 Eigenvalues --- 0.05527 0.05811 0.06559 0.06734 0.06859 Eigenvalues --- 0.07640 0.08293 0.09103 0.10162 0.12200 Eigenvalues --- 0.12980 0.15060 0.15816 0.15942 0.15964 Eigenvalues --- 0.15993 0.15999 0.16005 0.16018 0.16143 Eigenvalues --- 0.16657 0.17659 0.18515 0.20613 0.21023 Eigenvalues --- 0.21998 0.22376 0.22765 0.22997 0.23866 Eigenvalues --- 0.23946 0.24241 0.24423 0.24598 0.24951 Eigenvalues --- 0.25004 0.25415 0.25717 0.26037 0.27587 Eigenvalues --- 0.29129 0.29945 0.30482 0.31446 0.32394 Eigenvalues --- 0.32552 0.33294 0.34328 0.34776 0.34994 Eigenvalues --- 0.35059 0.35144 0.35268 0.35372 0.35411 Eigenvalues --- 0.35439 0.35526 0.35636 0.35739 0.35823 Eigenvalues --- 0.35986 0.36153 0.36385 0.40212 0.41262 Eigenvalues --- 0.42002 0.42557 0.44002 0.45823 0.46312 Eigenvalues --- 0.46678 0.47866 0.48491 0.48647 0.49747 Eigenvalues --- 0.50366 0.51261 0.52074 0.52753 0.53648 Eigenvalues --- 0.55356 0.56596 0.57247 0.58075 0.61037 Eigenvalues --- 0.64404 0.66782 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.56577973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59952378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98043 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.866087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726264 5.241555 7.313089 2 9 0 -1.081847 8.017223 3.886854 3 9 0 3.941683 9.708343 4.064342 4 8 0 3.113901 5.632914 4.849576 5 1 0 3.282471 5.418424 3.910381 6 7 0 5.207429 7.486108 0.927559 7 7 0 4.350352 6.048699 2.434522 8 7 0 4.957700 7.084134 3.062211 9 7 0 2.066882 7.504835 8.473770 10 7 0 -0.539511 9.410691 15.374370 11 6 0 4.524213 6.338772 1.157617 12 6 0 5.457645 7.928340 2.149256 13 6 0 4.960712 7.154504 4.513444 14 6 0 3.562375 6.916837 5.053811 15 6 0 2.450017 8.030576 4.955226 16 6 0 1.092104 7.559632 4.616757 17 6 0 0.152609 8.435600 4.211273 18 6 0 0.395085 9.854218 4.354254 19 6 0 1.684763 10.264456 4.333355 20 6 0 2.693080 9.394719 4.472199 21 6 0 3.118966 7.538265 6.306813 22 6 0 2.337691 6.872025 7.368988 23 6 0 1.066164 5.465770 8.879138 24 6 0 1.345606 6.720375 9.345927 25 6 0 0.942364 7.281870 10.649958 26 6 0 0.409150 6.470516 11.659461 27 6 0 0.024279 7.012880 12.874904 28 6 0 0.175020 8.386308 13.099508 29 6 0 0.713249 9.206755 12.102088 30 6 0 1.092513 8.653111 10.889362 31 6 0 -0.220056 8.952813 14.357619 32 1 0 4.145220 5.699409 0.373717 33 1 0 5.983073 8.833392 2.414283 34 1 0 0.855988 6.507996 4.712380 35 1 0 -0.443546 10.491751 4.629365 36 1 0 3.764686 8.310619 6.711808 37 1 0 0.507943 4.673838 9.356468 38 1 0 0.300754 5.402561 11.506670 39 1 0 -0.386275 6.377452 13.651153 40 1 0 0.830649 10.269931 12.278242 41 1 0 1.509695 9.282277 10.112402 42 1 0 5.360189 8.120781 4.807207 43 1 0 5.603749 6.364722 4.909675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227705 0.000000 3 F 5.951019 5.303512 0.000000 4 O 2.854399 4.920982 4.232131 0.000000 5 H 3.745862 5.079526 4.343002 0.978013 0.000000 6 N 7.611276 6.970975 4.047202 4.816576 4.108286 7 N 5.598012 5.957611 4.026948 2.744845 1.927635 8 N 5.648649 6.166589 2.987143 2.949629 2.510055 9 N 2.566249 5.587202 5.273840 4.211308 5.162875 10 N 9.354126 11.584425 12.169077 11.763940 12.726695 11 C 6.849981 6.457076 4.488028 4.014696 3.157004 12 C 6.914274 6.766986 3.022268 4.248982 3.759338 13 C 4.686047 6.135912 2.786073 2.416388 2.488805 14 C 3.358900 4.913393 2.985872 1.375244 1.905523 15 C 3.723167 3.689940 2.415294 2.490118 2.933943 16 C 3.611903 2.338421 3.611401 2.802518 3.143477 17 C 4.722243 1.343193 3.999818 4.126952 4.357743 18 C 5.639450 2.402986 3.561416 5.045464 5.311336 19 C 5.840382 3.592151 2.339939 4.874433 5.120118 20 C 5.123882 4.060812 1.350450 3.804035 4.058811 21 C 2.868290 4.871594 3.227193 2.398734 3.203646 22 C 1.742240 5.012981 4.640924 2.912959 3.868789 23 C 1.714210 6.003896 7.032091 4.523111 5.440846 24 C 2.542488 6.113577 6.600205 4.952435 5.915377 25 C 3.988995 7.097729 7.632433 6.409295 7.373631 26 C 4.704900 8.064043 8.980432 7.375079 8.331333 27 C 6.080142 9.111381 10.011872 8.709532 9.670614 28 C 6.765979 9.305317 9.877740 9.180390 10.144192 29 C 6.299486 8.492787 8.676390 8.434121 9.383838 30 C 4.982980 7.359845 7.470755 7.048873 7.997830 31 C 8.196768 10.547745 11.128452 10.608481 11.571706 32 H 7.363141 6.710932 5.452860 4.593621 3.651202 33 H 7.417547 7.262760 2.766858 4.940228 4.603647 34 H 3.020752 2.591227 4.492626 2.425441 2.778164 35 H 6.282914 2.661210 4.490347 6.025962 6.335518 36 H 3.733076 5.617413 2.999006 3.325888 4.055283 37 H 2.445814 6.604720 8.071146 5.293667 6.157294 38 H 4.432169 8.173716 9.337257 7.230751 8.160545 39 H 6.776735 9.925432 11.033268 9.501227 10.452849 40 H 7.123162 8.896501 8.801254 9.049875 9.978459 41 H 4.920415 6.861042 6.532620 6.602170 7.519119 42 H 5.270180 6.508272 2.254853 3.352176 3.524761 43 H 4.698169 6.962335 3.828426 2.595861 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618692 6.149698 0.000000 10 N 15.666579 14.235639 13.682889 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401106 12 C 1.323149 2.200119 1.340192 7.188609 14.596810 13 C 3.609627 2.432542 1.452941 4.917435 12.381540 14 C 4.478418 2.869712 2.437497 3.778671 11.382386 15 C 4.911402 3.727339 3.281423 3.578176 10.927056 16 C 5.527340 4.202528 4.193512 3.978661 11.036975 17 C 6.102091 5.145404 5.122080 4.764415 11.226958 18 C 6.364655 5.814764 5.491830 5.028411 11.068566 19 C 5.632747 5.336996 4.737338 4.990447 11.295146 20 C 4.746495 4.253766 3.529217 4.469492 11.371334 21 C 5.770682 4.327788 3.756942 2.409087 9.955452 22 C 7.078454 5.392367 5.045569 1.301664 8.877458 23 C 9.190183 7.256637 7.183300 2.307281 7.767151 24 C 9.293490 7.566186 7.257040 1.377053 6.865390 25 C 10.618736 8.979337 8.586963 2.459685 5.389610 26 C 11.799519 10.040444 9.745694 3.737181 4.831680 27 C 13.031809 11.342227 10.983290 4.876907 3.509229 28 C 13.201964 11.689300 11.194508 5.074799 2.595171 29 C 12.166692 10.801096 10.209812 4.230077 3.509818 30 C 10.841216 9.427661 8.869366 2.846580 4.832466 31 C 14.559373 13.095142 12.565323 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147442 33 H 2.151080 3.228111 2.128638 7.336143 14.520372 34 H 5.849497 4.196447 4.458592 4.075292 11.137822 35 H 7.393969 6.894889 6.575811 5.477533 10.799678 36 H 6.018211 4.873855 4.030770 2.576109 9.735309 37 H 10.051892 8.035402 8.076356 3.350222 7.729818 38 H 11.846275 9.955933 9.788959 4.091118 5.632962 39 H 13.943044 12.180169 11.882052 5.839029 3.491918 40 H 12.479739 11.274127 10.588535 4.862925 3.493084 41 H 10.062842 8.801999 8.150200 2.480902 5.648367 42 H 3.934185 3.308009 2.069213 4.966784 12.171083 43 H 4.155939 2.792357 2.085199 5.148986 12.511091 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612704 1.517837 0.000000 15 C 4.646109 4.114578 2.695601 1.577173 0.000000 16 C 5.023497 5.028166 3.891134 2.589679 1.476576 17 C 5.729958 5.714249 4.985014 3.826620 2.448590 18 C 6.294962 5.848123 5.306481 4.375993 2.812398 19 C 5.792994 4.945944 4.520627 3.905257 2.441834 20 C 4.866036 3.897326 3.187855 2.689581 1.467407 21 C 5.470623 4.786110 2.599129 1.467241 1.586395 22 C 6.606540 6.172157 3.887694 2.619523 2.679758 23 C 8.505418 8.404800 6.089221 4.792681 4.887777 24 C 8.791905 8.376164 6.050649 4.834762 4.713237 25 C 10.189388 9.647156 7.336222 6.189877 5.938312 26 C 11.280064 10.865383 8.500007 7.333256 7.179533 27 C 12.569751 12.058153 9.710944 8.584686 8.345130 28 C 12.873098 12.166506 9.906598 8.852500 8.463538 29 C 11.938602 11.099662 8.935334 7.939739 7.448315 30 C 10.575424 9.796383 7.606649 6.570276 6.119178 31 C 14.268194 13.502961 11.268631 10.247576 9.817576 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151287 1.079551 2.875823 4.062028 4.425312 34 H 5.110856 5.455477 4.160085 2.758307 2.217690 35 H 7.347033 6.895366 6.352689 5.385867 3.812646 36 H 5.942567 4.881509 2.756789 2.175434 2.211868 37 H 9.280279 9.329267 7.031055 5.733537 5.866026 38 H 11.216818 10.978811 8.584272 7.387191 7.378835 39 H 13.423965 12.994240 10.615639 9.476131 9.294972 40 H 12.359803 11.379301 9.330348 8.420093 7.827109 41 H 9.896449 8.990614 6.912688 5.949634 5.389566 42 H 4.146555 2.666689 1.086079 2.177712 2.915330 43 H 3.904358 3.175871 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639112 3.741093 4.073776 3.658359 2.644543 22 C 3.098236 4.146145 4.664313 4.598910 3.857678 23 C 4.748981 5.607445 6.339038 6.638840 6.124101 24 C 4.809747 5.543457 5.970031 6.148286 5.720230 25 C 6.041448 6.588739 6.822930 7.024703 6.759723 26 C 7.159070 7.707326 8.050819 8.348234 8.088513 27 C 8.344829 8.780610 8.989559 9.289134 9.132421 28 C 8.572135 8.888400 8.870324 9.091326 9.043671 29 C 7.673769 7.948205 7.781348 7.900366 7.884813 30 C 6.367203 6.747415 6.681070 6.777051 6.655207 31 C 9.927089 10.166353 10.062715 10.287595 10.315192 32 H 5.548453 6.176934 6.868087 6.524739 5.706275 33 H 5.513159 6.114059 6.002597 4.919984 3.920989 34 H 1.082050 2.112227 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477918 4.394929 4.392604 3.714915 2.709145 37 H 5.579776 6.383584 7.202168 7.607337 7.135659 38 H 7.262926 7.902158 8.425153 8.775532 8.434711 39 H 9.230572 9.676658 9.956443 10.306277 10.140983 40 H 8.130955 8.300633 7.946831 7.990668 8.072730 41 H 5.774426 6.114072 5.892855 5.864530 5.764107 42 H 4.309026 5.251013 5.278468 4.281195 2.974663 43 H 4.676382 5.872923 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093771 4.721085 3.028429 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492808 5.521957 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295729 7.319563 9.048610 9.454140 10.879503 33 H 5.003223 6.456382 8.792680 8.603408 9.779689 34 H 2.953767 3.063581 4.300266 4.664182 5.988420 35 H 4.922235 5.323836 6.752798 6.298436 6.962156 36 H 1.085130 2.130201 4.480236 3.914002 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288249 4.840336 2.737475 2.738094 2.162735 39 H 8.220312 6.865143 5.070786 4.653168 3.404471 40 H 6.953874 6.157737 5.889766 4.632817 3.404746 41 H 4.484845 3.744491 4.035268 2.679132 2.147664 42 H 2.758844 4.154228 6.486013 6.219164 7.372835 43 H 3.082749 4.119795 6.095443 6.159432 7.451210 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228266 13.598811 12.713559 11.341171 33 H 11.051023 12.175634 12.169938 11.034673 9.786574 34 H 6.961538 8.220307 8.621815 7.868384 6.543131 35 H 8.143689 8.961602 8.749791 7.670136 6.702808 36 H 6.254988 7.325197 7.327628 6.258550 4.970892 37 H 2.922600 4.252580 5.282388 5.303576 4.304196 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613336 9.735867 9.783596 8.717149 7.449097 43 H 8.517903 9.746561 10.031514 9.150134 7.832281 31 32 33 34 35 31 C 0.000000 32 H 15.006324 0.000000 33 H 13.458690 4.166948 0.000000 34 H 10.008278 5.504258 6.080766 0.000000 35 H 9.851761 7.882503 6.997011 4.191178 0.000000 36 H 8.645751 6.865466 4.864489 3.963293 5.177173 37 H 6.622018 9.745326 9.771021 5.005280 7.556384 38 H 4.582952 11.781794 11.257480 6.905987 8.587850 39 H 2.675669 14.045799 13.147907 9.025626 9.915815 40 H 2.676301 13.175499 11.220909 8.449560 7.757455 41 H 4.595917 10.706302 8.914798 6.106079 5.944886 42 H 11.092420 5.195673 2.573301 4.785175 6.271879 43 H 11.396427 4.810911 3.530608 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591383 2.279766 0.000000 39 H 8.313971 4.705980 2.453819 0.000000 40 H 6.590346 6.321168 4.956552 4.303159 0.000000 41 H 4.194418 4.776259 4.296245 4.955347 2.475365 42 H 2.491822 7.491427 8.824365 10.690015 8.997330 43 H 3.227437 6.971391 8.518677 10.596885 9.608794 41 42 43 41 H 0.000000 42 H 6.657362 0.000000 43 H 7.234761 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258421 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529385881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8187911753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000007 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2756 1311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2233 211. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001341 -0.000000281 -0.000000098 2 9 -0.000000273 -0.000001668 0.000000039 3 9 -0.000001183 0.000001085 0.000000067 4 8 0.000001017 0.000000567 -0.000000060 5 1 0.000001184 0.000000767 -0.000000174 6 7 0.000000016 0.000002046 -0.000000049 7 7 0.000000849 0.000001437 0.000000004 8 7 0.000000301 0.000001750 -0.000000088 9 7 0.000000036 -0.000000100 0.000000043 10 7 -0.000000996 -0.000001954 0.000000096 11 6 0.000000746 0.000001690 -0.000000056 12 6 -0.000000210 0.000002070 0.000000038 13 6 0.000000224 0.000001661 -0.000000050 14 6 0.000000613 0.000001204 -0.000000061 15 6 -0.000000370 -0.000000027 0.000000001 16 6 0.000000074 -0.000000552 0.000000021 17 6 -0.000000519 -0.000000891 0.000000021 18 6 -0.000001407 -0.000000873 0.000000023 19 6 -0.000001561 -0.000000127 0.000000154 20 6 -0.000000830 0.000000515 0.000000237 21 6 -0.000000019 0.000000534 0.000000058 22 6 0.000000329 0.000000100 -0.000000095 23 6 0.000001068 -0.000000698 -0.000000126 24 6 0.000000601 -0.000000604 -0.000000038 25 6 0.000000157 -0.000000921 -0.000000024 26 6 0.000000629 -0.000001243 -0.000000004 27 6 0.000000312 -0.000001544 -0.000000085 28 6 -0.000000436 -0.000001363 0.000000084 29 6 -0.000000898 -0.000001106 0.000000117 30 6 -0.000000598 -0.000000750 0.000000050 31 6 -0.000000761 -0.000001749 0.000000017 32 1 0.000001073 0.000001442 -0.000000091 33 1 -0.000000715 0.000002378 0.000000030 34 1 0.000000614 -0.000000607 -0.000000061 35 1 -0.000001606 -0.000001373 0.000000178 36 1 -0.000000372 0.000000923 0.000000001 37 1 0.000001672 -0.000001058 -0.000000150 38 1 0.000001207 -0.000001267 -0.000000117 39 1 0.000000664 -0.000001783 -0.000000066 40 1 -0.000001447 -0.000001031 0.000000149 41 1 -0.000000899 -0.000000538 0.000000107 42 1 -0.000000301 0.000001891 0.000000012 43 1 0.000000675 0.000002045 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000051 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 50 DE= 1.73D-11 DEPred=-2.87D-11 R=-6.03D-01 Trust test=-6.03D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00188 0.00279 0.00974 0.01076 Eigenvalues --- 0.01208 0.01483 0.01500 0.01578 0.01796 Eigenvalues --- 0.01872 0.01889 0.01957 0.02016 0.02097 Eigenvalues --- 0.02100 0.02142 0.02151 0.02159 0.02189 Eigenvalues --- 0.02195 0.02212 0.02222 0.02245 0.02372 Eigenvalues --- 0.02447 0.02461 0.02516 0.02543 0.02639 Eigenvalues --- 0.02818 0.03362 0.04700 0.05228 0.05282 Eigenvalues --- 0.05529 0.05833 0.06565 0.06758 0.06898 Eigenvalues --- 0.07682 0.08301 0.09129 0.10138 0.12203 Eigenvalues --- 0.12993 0.15203 0.15842 0.15961 0.15992 Eigenvalues --- 0.15999 0.16005 0.16014 0.16019 0.16143 Eigenvalues --- 0.16655 0.17674 0.18577 0.20581 0.21004 Eigenvalues --- 0.22007 0.22501 0.22808 0.22987 0.23892 Eigenvalues --- 0.23962 0.24249 0.24523 0.24616 0.24972 Eigenvalues --- 0.25006 0.25425 0.25731 0.26041 0.27760 Eigenvalues --- 0.29148 0.30098 0.30570 0.31362 0.32315 Eigenvalues --- 0.32606 0.33303 0.34376 0.34804 0.34994 Eigenvalues --- 0.35095 0.35144 0.35269 0.35370 0.35413 Eigenvalues --- 0.35442 0.35544 0.35630 0.35742 0.35829 Eigenvalues --- 0.35986 0.36171 0.36378 0.40289 0.41294 Eigenvalues --- 0.42023 0.42557 0.44263 0.45824 0.46492 Eigenvalues --- 0.46673 0.47866 0.48491 0.48846 0.49787 Eigenvalues --- 0.50712 0.51299 0.52088 0.52747 0.53674 Eigenvalues --- 0.55491 0.56640 0.57264 0.58127 0.61071 Eigenvalues --- 0.64409 0.66778 1.28523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.13607220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42535 0.57465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98043 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 -0.00000 0.00000 0.00000 2.77268 R23 2.79032 0.00000 -0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.00000 -0.00000 0.02181 D91 0.00899 0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 0.00000 -0.00000 0.00000 3.13401 D94 -0.00639 -0.00000 0.00000 -0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 -0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 -0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D105 0.00337 0.00000 -0.00000 0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000032 0.000004 NO Predicted change in Energy=-3.042019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726236 5.241569 7.313079 2 9 0 -1.081851 8.017187 3.886818 3 9 0 3.941662 9.708349 4.064332 4 8 0 3.113911 5.632917 4.849584 5 1 0 3.282487 5.418423 3.910390 6 7 0 5.207445 7.486109 0.927569 7 7 0 4.350373 6.048700 2.434534 8 7 0 4.957709 7.084143 3.062222 9 7 0 2.066874 7.504839 8.473770 10 7 0 -0.539465 9.410682 15.374394 11 6 0 4.524239 6.338769 1.157629 12 6 0 5.457651 7.928350 2.149266 13 6 0 4.960711 7.154521 4.513454 14 6 0 3.562372 6.916845 5.053814 15 6 0 2.450005 8.030572 4.955215 16 6 0 1.092099 7.559615 4.616737 17 6 0 0.152599 8.435575 4.211244 18 6 0 0.395062 9.854196 4.354225 19 6 0 1.684736 10.264444 4.333334 20 6 0 2.693060 9.394717 4.472185 21 6 0 3.118949 7.538276 6.306809 22 6 0 2.337675 6.872034 7.368984 23 6 0 1.066140 5.465781 8.879130 24 6 0 1.345595 6.720382 9.345926 25 6 0 0.942363 7.281873 10.649962 26 6 0 0.409112 6.470524 11.659450 27 6 0 0.024253 7.012885 12.874897 28 6 0 0.175043 8.386304 13.099522 29 6 0 0.713309 9.206746 12.102118 30 6 0 1.092560 8.653105 10.889386 31 6 0 -0.220021 8.952806 14.357638 32 1 0 4.145256 5.699398 0.373730 33 1 0 5.983068 8.833408 2.414291 34 1 0 0.855991 6.507978 4.712358 35 1 0 -0.443577 10.491721 4.629331 36 1 0 3.764659 8.310638 6.711805 37 1 0 0.507917 4.673850 9.356458 38 1 0 0.300676 5.402575 11.506643 39 1 0 -0.386330 6.377462 13.651134 40 1 0 0.830747 10.269915 12.278287 41 1 0 1.509771 9.282267 10.112437 42 1 0 5.360178 8.120802 4.807214 43 1 0 5.603752 6.364746 4.909694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227683 0.000000 3 F 5.951016 5.303510 0.000000 4 O 2.854401 4.920983 4.232131 0.000000 5 H 3.745862 5.079525 4.343002 0.978013 0.000000 6 N 7.611276 6.970971 4.047201 4.816576 4.108286 7 N 5.598013 5.957611 4.026949 2.744846 1.927636 8 N 5.648653 6.166588 2.987144 2.949629 2.510056 9 N 2.566249 5.587227 5.273844 4.211307 5.162875 10 N 9.354127 11.584490 12.169084 11.763940 12.726697 11 C 6.849981 6.457074 4.488028 4.014696 3.157005 12 C 6.914276 6.766983 3.022267 4.248982 3.759339 13 C 4.686055 6.135912 2.786074 2.416388 2.488806 14 C 3.358902 4.913394 2.985871 1.375245 1.905524 15 C 3.723158 3.689940 2.415294 2.490116 2.933941 16 C 3.611887 2.338421 3.611401 2.802518 3.143474 17 C 4.722222 1.343193 3.999817 4.126952 4.357742 18 C 5.639429 2.402986 3.561416 5.045465 5.311336 19 C 5.840366 3.592150 2.339940 4.874432 5.120117 20 C 5.123872 4.060812 1.350450 3.804035 4.058811 21 C 2.868291 4.871595 3.227193 2.398734 3.203645 22 C 1.742239 5.012985 4.640925 2.912959 3.868788 23 C 1.714210 6.003892 7.032090 4.523112 5.440846 24 C 2.542488 6.113596 6.600208 4.952435 5.915378 25 C 3.988996 7.097763 7.632437 6.409295 7.373632 26 C 4.704900 8.064053 8.980436 7.375079 8.331333 27 C 6.080142 9.111403 10.011876 8.709532 9.670614 28 C 6.765980 9.305372 9.877746 9.180390 10.144193 29 C 6.299487 8.492868 8.676397 8.434120 9.383840 30 C 4.982981 7.359919 7.470761 7.048873 7.997832 31 C 8.196769 10.547806 11.128459 10.608481 11.571707 32 H 7.363139 6.710930 5.452860 4.593621 3.651203 33 H 7.417550 7.262756 2.766857 4.940228 4.603647 34 H 3.020739 2.591227 4.492624 2.425441 2.778158 35 H 6.282888 2.661210 4.490347 6.025961 6.335517 36 H 3.733080 5.617413 2.999006 3.325888 4.055283 37 H 2.445813 6.604712 8.071145 5.293669 6.157294 38 H 4.432169 8.173696 9.337261 7.230752 8.160545 39 H 6.776735 9.925438 11.033272 9.501227 10.452849 40 H 7.123164 8.896605 8.801262 9.049874 9.978462 41 H 4.920417 6.861142 6.532627 6.602170 7.519122 42 H 5.270188 6.508272 2.254854 3.352176 3.524762 43 H 4.698183 6.962336 3.828427 2.595861 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149696 0.000000 10 N 15.666579 14.235638 13.682883 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401109 12 C 1.323149 2.200119 1.340192 7.188608 14.596805 13 C 3.609627 2.432542 1.452941 4.917430 12.381526 14 C 4.478418 2.869712 2.437497 3.778671 11.382384 15 C 4.911400 3.727338 3.281422 3.578186 10.927073 16 C 5.527335 4.202526 4.193510 3.978680 11.037012 17 C 6.102088 5.145404 5.122080 4.764436 11.227007 18 C 6.364656 5.814766 5.491832 5.028427 11.068611 19 C 5.632748 5.336999 4.737339 4.990457 11.295175 20 C 4.746495 4.253767 3.529218 4.469500 11.371351 21 C 5.770682 4.327789 3.756943 2.409087 9.955450 22 C 7.078453 5.392368 5.045569 1.301664 8.877457 23 C 9.190183 7.256638 7.183302 2.307281 7.767152 24 C 9.293491 7.566187 7.257040 1.377053 6.865391 25 C 10.618737 8.979338 8.586961 2.459685 5.389610 26 C 11.799520 10.040445 9.745696 3.737183 4.831680 27 C 13.031810 11.342229 10.983290 4.876909 3.509229 28 C 13.201964 11.689300 11.194503 5.074799 2.595171 29 C 12.166692 10.801095 10.209803 4.230074 3.509818 30 C 10.841216 9.427661 8.869358 2.846577 4.832466 31 C 14.559373 13.095142 12.565318 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147450 33 H 2.151080 3.228111 2.128638 7.336140 14.520363 34 H 5.849489 4.196442 4.458588 4.075315 11.137863 35 H 7.393970 6.894891 6.575812 5.477549 10.799732 36 H 6.018211 4.873856 4.030771 2.576103 9.735298 37 H 10.051892 8.035403 8.076358 3.350222 7.729821 38 H 11.846278 9.955937 9.788967 4.091123 5.632961 39 H 13.943046 12.180171 11.882054 5.839031 3.491919 40 H 12.479738 11.274125 10.588523 4.862921 3.493084 41 H 10.062842 8.801998 8.150188 2.480895 5.648366 42 H 3.934185 3.308009 2.069213 4.966779 12.171066 43 H 4.155940 2.792357 2.085199 5.148976 12.511066 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646107 4.114576 2.695600 1.577172 0.000000 16 C 5.023493 5.028163 3.891134 2.589679 1.476576 17 C 5.729957 5.714246 4.985015 3.826620 2.448590 18 C 6.294963 5.848123 5.306482 4.375992 2.812398 19 C 5.792996 4.945945 4.520627 3.905256 2.441834 20 C 4.866037 3.897325 3.187855 2.689581 1.467407 21 C 5.470623 4.786110 2.599130 1.467242 1.586395 22 C 6.606540 6.172156 3.887694 2.619524 2.679760 23 C 8.505418 8.404801 6.089224 4.792683 4.887775 24 C 8.791907 8.376163 6.050646 4.834763 4.713244 25 C 10.189390 9.647154 7.336216 6.189876 5.938323 26 C 11.280065 10.865385 8.500009 7.333258 7.179538 27 C 12.569753 12.058153 9.710942 8.584687 8.345138 28 C 12.873101 12.166502 9.906587 8.852499 8.463553 29 C 11.938606 11.099654 8.935315 7.939735 7.448336 30 C 10.575428 9.796376 7.606632 6.570272 6.119198 31 C 14.268197 13.502956 11.268618 10.247575 9.817592 32 H 1.080240 3.137377 4.463145 4.870843 5.412786 33 H 3.151286 1.079551 2.875824 4.062026 4.425310 34 H 5.110849 5.455471 4.160085 2.758308 2.217691 35 H 7.347035 6.895367 6.352689 5.385866 3.812646 36 H 5.942567 4.881509 2.756790 2.175434 2.211868 37 H 9.280280 9.329268 7.031058 5.733539 5.866023 38 H 11.216819 10.978817 8.584283 7.387197 7.378834 39 H 13.423966 12.994243 10.615642 9.476133 9.294976 40 H 12.359807 11.379290 9.330322 8.420087 7.827135 41 H 9.896454 8.990603 6.912662 5.949627 5.389594 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904358 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639114 3.741093 4.073774 3.658355 2.644542 22 C 3.098241 4.146148 4.664312 4.598907 3.857677 23 C 4.748980 5.607441 6.339029 6.638832 6.124098 24 C 4.809762 5.543472 5.970040 6.148290 5.720235 25 C 6.041471 6.588766 6.822952 7.024716 6.759732 26 C 7.159078 7.707333 8.050822 8.348234 8.088516 27 C 8.344844 8.780626 8.989571 9.289141 9.132427 28 C 8.572167 8.888442 8.870362 9.091349 9.043686 29 C 7.673816 7.948269 7.781408 7.900405 7.884835 30 C 6.367248 6.747475 6.681126 6.777086 6.655228 31 C 9.927125 10.166399 10.062758 10.287622 10.315208 32 H 5.548449 6.176933 6.868089 6.524743 5.706276 33 H 5.513156 6.114056 6.002597 4.919984 3.920988 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392601 3.714910 2.709142 37 H 5.579773 6.383576 7.202156 7.607326 7.135654 38 H 7.262918 7.902142 8.425135 8.775520 8.434708 39 H 9.230578 9.676662 9.956443 10.306277 10.140985 40 H 8.131014 8.300715 7.946911 7.990720 8.072758 41 H 5.774487 6.114154 5.892935 5.864582 5.764136 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270243 2.794440 29 C 6.492803 5.521956 4.950450 3.765419 2.422056 30 C 5.133138 4.137119 3.768403 2.486305 1.400057 31 C 8.829805 7.727400 6.620242 5.705447 4.229659 32 H 6.295729 7.319563 9.048611 9.454142 10.879508 33 H 5.003223 6.456381 8.792681 8.603406 9.779685 34 H 2.953772 3.063590 4.300270 4.664202 5.988448 35 H 4.922232 5.323833 6.752785 6.298444 6.962180 36 H 1.085130 2.130200 4.480236 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840340 2.737472 2.738095 2.162735 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953867 6.157734 5.889769 4.632817 3.404746 41 H 4.484837 3.744487 4.035272 2.679132 2.147664 42 H 2.758846 4.154228 6.486016 6.219161 7.372828 43 H 3.082750 4.119795 6.095448 6.159427 7.451198 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228269 13.598817 12.713568 11.341180 33 H 11.051025 12.175634 12.169931 11.034660 9.786563 34 H 6.961550 8.220326 8.621851 7.868433 6.543180 35 H 8.143689 8.961614 8.749834 7.670207 6.702873 36 H 6.254990 7.325197 7.327619 6.258532 4.970873 37 H 2.922597 4.252580 5.282391 5.303582 4.304201 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735866 9.783582 8.717125 7.449075 43 H 8.517903 9.746556 10.031494 9.150101 7.832251 31 32 33 34 35 31 C 0.000000 32 H 15.006332 0.000000 33 H 13.458681 4.166948 0.000000 34 H 10.008317 5.504249 6.080761 0.000000 35 H 9.851812 7.882506 6.997011 4.191179 0.000000 36 H 8.645740 6.865466 4.864489 3.963296 5.177168 37 H 6.622021 9.745326 9.771022 5.005281 7.556368 38 H 4.582951 11.781793 11.257489 6.905982 8.587825 39 H 2.675669 14.045800 13.147910 9.025636 9.915812 40 H 2.676301 13.175510 11.220890 8.449620 7.757553 41 H 4.595917 10.706314 8.914781 6.106141 5.944981 42 H 11.092405 5.195673 2.573301 4.785175 6.271879 43 H 11.396404 4.810911 3.530610 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591394 2.279755 0.000000 39 H 8.313975 4.705977 2.453818 0.000000 40 H 6.590321 6.321175 4.956552 4.303159 0.000000 41 H 4.194387 4.776267 4.296246 4.955347 2.475364 42 H 2.491823 7.491431 8.824379 10.690019 8.997297 43 H 3.227439 6.971397 8.518693 10.596888 9.608750 41 42 43 41 H 0.000000 42 H 6.657329 0.000000 43 H 7.234718 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258414 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8524566731 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8183092726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000007 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2704 2503. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2233 211. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001331 -0.000000312 -0.000000113 2 9 -0.000000208 -0.000001663 0.000000033 3 9 -0.000001249 0.000001116 0.000000120 4 8 0.000001119 0.000000655 -0.000000114 5 1 0.000001212 0.000000786 -0.000000097 6 7 0.000000071 0.000002037 -0.000000009 7 7 0.000000885 0.000001484 -0.000000087 8 7 0.000000294 0.000001775 -0.000000043 9 7 0.000000006 -0.000000117 0.000000000 10 7 -0.000001021 -0.000001938 0.000000110 11 6 0.000000666 0.000001592 -0.000000041 12 6 -0.000000223 0.000002095 0.000000011 13 6 0.000000242 0.000001716 -0.000000059 14 6 0.000000329 0.000000769 -0.000000016 15 6 -0.000000196 0.000000402 -0.000000017 16 6 -0.000000021 -0.000000474 0.000000002 17 6 -0.000000548 -0.000001036 0.000000049 18 6 -0.000001258 -0.000000858 0.000000108 19 6 -0.000001441 -0.000000163 0.000000125 20 6 -0.000001045 0.000000445 0.000000111 21 6 0.000000106 0.000000570 -0.000000013 22 6 0.000000353 0.000000075 -0.000000040 23 6 0.000001206 -0.000000695 -0.000000133 24 6 0.000000503 -0.000000585 -0.000000026 25 6 0.000000180 -0.000000860 -0.000000030 26 6 0.000000636 -0.000001226 -0.000000070 27 6 0.000000323 -0.000001519 0.000000002 28 6 -0.000000437 -0.000001454 0.000000031 29 6 -0.000000905 -0.000001056 0.000000054 30 6 -0.000000584 -0.000000830 0.000000056 31 6 -0.000000761 -0.000001735 0.000000088 32 1 0.000001050 0.000001447 -0.000000100 33 1 -0.000000694 0.000002371 0.000000067 34 1 0.000000605 -0.000000639 -0.000000056 35 1 -0.000001652 -0.000001349 0.000000161 36 1 -0.000000409 0.000000898 0.000000038 37 1 0.000001662 -0.000001053 -0.000000148 38 1 0.000001259 -0.000001281 -0.000000095 39 1 0.000000711 -0.000001775 -0.000000055 40 1 -0.000001515 -0.000001024 0.000000138 41 1 -0.000000960 -0.000000536 0.000000090 42 1 -0.000000305 0.000001905 0.000000024 43 1 0.000000686 0.000002041 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000021 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 51 DE= -2.64D-11 DEPred=-3.04D-11 R= 8.67D-01 Trust test= 8.67D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00214 0.00262 0.00943 0.01079 Eigenvalues --- 0.01213 0.01451 0.01497 0.01569 0.01796 Eigenvalues --- 0.01876 0.01887 0.01953 0.02012 0.02094 Eigenvalues --- 0.02099 0.02120 0.02151 0.02159 0.02189 Eigenvalues --- 0.02193 0.02212 0.02220 0.02246 0.02360 Eigenvalues --- 0.02458 0.02470 0.02513 0.02547 0.02639 Eigenvalues --- 0.02831 0.03365 0.04386 0.05241 0.05296 Eigenvalues --- 0.05529 0.05811 0.06563 0.06718 0.06898 Eigenvalues --- 0.07607 0.08300 0.09108 0.10158 0.12216 Eigenvalues --- 0.12987 0.15079 0.15824 0.15938 0.15962 Eigenvalues --- 0.15993 0.15999 0.16006 0.16020 0.16139 Eigenvalues --- 0.16662 0.17646 0.18547 0.20599 0.21015 Eigenvalues --- 0.22003 0.22416 0.22805 0.22981 0.23876 Eigenvalues --- 0.23951 0.24241 0.24430 0.24600 0.24954 Eigenvalues --- 0.25005 0.25430 0.25728 0.26046 0.27632 Eigenvalues --- 0.29103 0.29907 0.30508 0.31412 0.32415 Eigenvalues --- 0.32568 0.33293 0.34314 0.34778 0.34994 Eigenvalues --- 0.35061 0.35147 0.35266 0.35371 0.35414 Eigenvalues --- 0.35443 0.35523 0.35630 0.35738 0.35824 Eigenvalues --- 0.35987 0.36137 0.36404 0.40209 0.41177 Eigenvalues --- 0.42009 0.42557 0.44289 0.45821 0.46317 Eigenvalues --- 0.46672 0.47862 0.48568 0.48641 0.49783 Eigenvalues --- 0.50424 0.51242 0.52070 0.52775 0.53651 Eigenvalues --- 0.55346 0.56606 0.57276 0.58089 0.61116 Eigenvalues --- 0.64409 0.66923 1.28476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.86656576D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59015447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77268 -0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 -0.00000 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0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000031 0.000004 NO Predicted change in Energy=-6.994359D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726261 5.241556 7.313088 2 9 0 -1.081848 8.017223 3.886852 3 9 0 3.941681 9.708343 4.064339 4 8 0 3.113901 5.632915 4.849576 5 1 0 3.282472 5.418424 3.910381 6 7 0 5.207432 7.486107 0.927560 7 7 0 4.350355 6.048698 2.434523 8 7 0 4.957702 7.084134 3.062212 9 7 0 2.066879 7.504835 8.473769 10 7 0 -0.539506 9.410690 15.374372 11 6 0 4.524217 6.338771 1.157618 12 6 0 5.457647 7.928340 2.149257 13 6 0 4.960711 7.154506 4.513445 14 6 0 3.562374 6.916837 5.053811 15 6 0 2.450015 8.030576 4.955225 16 6 0 1.092103 7.559631 4.616755 17 6 0 0.152607 8.435599 4.211271 18 6 0 0.395083 9.854218 4.354252 19 6 0 1.684762 10.264456 4.333354 20 6 0 2.693079 9.394720 4.472198 21 6 0 3.118964 7.538266 6.306812 22 6 0 2.337688 6.872026 7.368987 23 6 0 1.066161 5.465771 8.879137 24 6 0 1.345604 6.720376 9.345927 25 6 0 0.942363 7.281871 10.649958 26 6 0 0.409149 6.470516 11.659461 27 6 0 0.024279 7.012880 12.874904 28 6 0 0.175022 8.386307 13.099509 29 6 0 0.713252 9.206755 12.102090 30 6 0 1.092514 8.653111 10.889363 31 6 0 -0.220053 8.952812 14.357621 32 1 0 4.145226 5.699406 0.373719 33 1 0 5.983073 8.833392 2.414284 34 1 0 0.855987 6.507996 4.712377 35 1 0 -0.443548 10.491750 4.629364 36 1 0 3.764684 8.310620 6.711808 37 1 0 0.507942 4.673838 9.356467 38 1 0 0.300751 5.402561 11.506669 39 1 0 -0.386275 6.377452 13.651153 40 1 0 0.830654 10.269930 12.278245 41 1 0 1.509697 9.282277 10.112403 42 1 0 5.360187 8.120782 4.807207 43 1 0 5.603749 6.364724 4.909678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227704 0.000000 3 F 5.951020 5.303512 0.000000 4 O 2.854399 4.920983 4.232131 0.000000 5 H 3.745862 5.079527 4.343002 0.978013 0.000000 6 N 7.611276 6.970978 4.047202 4.816576 4.108285 7 N 5.598012 5.957615 4.026948 2.744845 1.927635 8 N 5.648650 6.166591 2.987143 2.949629 2.510055 9 N 2.566249 5.587202 5.273840 4.211308 5.162876 10 N 9.354127 11.584429 12.169079 11.763941 12.726696 11 C 6.849981 6.457080 4.488028 4.014695 3.157004 12 C 6.914274 6.766988 3.022267 4.248981 3.759338 13 C 4.686048 6.135913 2.786073 2.416388 2.488806 14 C 3.358900 4.913394 2.985872 1.375244 1.905523 15 C 3.723167 3.689940 2.415294 2.490118 2.933943 16 C 3.611902 2.338421 3.611401 2.802518 3.143477 17 C 4.722242 1.343193 3.999818 4.126952 4.357744 18 C 5.639449 2.402986 3.561416 5.045465 5.311337 19 C 5.840382 3.592151 2.339939 4.874433 5.120118 20 C 5.123882 4.060813 1.350450 3.804035 4.058811 21 C 2.868290 4.871594 3.227194 2.398734 3.203646 22 C 1.742240 5.012979 4.640925 2.912959 3.868789 23 C 1.714210 6.003895 7.032091 4.523111 5.440846 24 C 2.542488 6.113578 6.600206 4.952435 5.915377 25 C 3.988995 7.097730 7.632434 6.409295 7.373631 26 C 4.704900 8.064045 8.980433 7.375079 8.331333 27 C 6.080142 9.111383 10.011873 8.709532 9.670614 28 C 6.765979 9.305321 9.877742 9.180390 10.144192 29 C 6.299486 8.492791 8.676392 8.434121 9.383838 30 C 4.982980 7.359848 7.470757 7.048873 7.997831 31 C 8.196768 10.547749 11.128454 10.608481 11.571706 32 H 7.363142 6.710937 5.452860 4.593621 3.651202 33 H 7.417547 7.262761 2.766857 4.940228 4.603647 34 H 3.020752 2.591228 4.492625 2.425441 2.778164 35 H 6.282912 2.661210 4.490347 6.025962 6.335519 36 H 3.733076 5.617413 2.999007 3.325888 4.055283 37 H 2.445814 6.604721 8.071147 5.293668 6.157294 38 H 4.432169 8.173717 9.337258 7.230751 8.160545 39 H 6.776735 9.925434 11.033269 9.501227 10.452850 40 H 7.123162 8.896506 8.801256 9.049875 9.978460 41 H 4.920416 6.861046 6.532622 6.602171 7.519120 42 H 5.270180 6.508272 2.254853 3.352176 3.524761 43 H 4.698169 6.962336 3.828426 2.595862 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149698 0.000000 10 N 15.666579 14.235639 13.682888 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401106 12 C 1.323149 2.200119 1.340192 7.188609 14.596810 13 C 3.609627 2.432542 1.452941 4.917434 12.381539 14 C 4.478418 2.869712 2.437497 3.778672 11.382386 15 C 4.911403 3.727340 3.281423 3.578177 10.927058 16 C 5.527341 4.202530 4.193513 3.978661 11.036978 17 C 6.102094 5.145407 5.122082 4.764415 11.226961 18 C 6.364658 5.814767 5.491832 5.028411 11.068569 19 C 5.632749 5.336999 4.737339 4.990446 11.295148 20 C 4.746497 4.253768 3.529218 4.469492 11.371336 21 C 5.770682 4.327789 3.756943 2.409087 9.955452 22 C 7.078454 5.392368 5.045569 1.301664 8.877458 23 C 9.190183 7.256637 7.183300 2.307281 7.767151 24 C 9.293490 7.566187 7.257040 1.377053 6.865390 25 C 10.618736 8.979337 8.586963 2.459685 5.389610 26 C 11.799519 10.040444 9.745694 3.737181 4.831680 27 C 13.031809 11.342228 10.983290 4.876907 3.509229 28 C 13.201964 11.689300 11.194508 5.074799 2.595171 29 C 12.166692 10.801096 10.209812 4.230077 3.509818 30 C 10.841216 9.427662 8.869366 2.846580 4.832466 31 C 14.559373 13.095142 12.565323 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147444 33 H 2.151080 3.228111 2.128638 7.336143 14.520371 34 H 5.849497 4.196449 4.458592 4.075293 11.137826 35 H 7.393972 6.894892 6.575812 5.477532 10.799681 36 H 6.018212 4.873855 4.030770 2.576109 9.735308 37 H 10.051892 8.035402 8.076356 3.350222 7.729818 38 H 11.846275 9.955934 9.788959 4.091118 5.632962 39 H 13.943045 12.180169 11.882051 5.839029 3.491919 40 H 12.479740 11.274127 10.588535 4.862925 3.493084 41 H 10.062843 8.802000 8.150199 2.480901 5.648367 42 H 3.934185 3.308009 2.069213 4.966784 12.171081 43 H 4.155939 2.792357 2.085199 5.148985 12.511088 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612704 1.517837 0.000000 15 C 4.646110 4.114578 2.695601 1.577173 0.000000 16 C 5.023498 5.028167 3.891135 2.589679 1.476576 17 C 5.729961 5.714250 4.985015 3.826620 2.448590 18 C 6.294965 5.848124 5.306482 4.375993 2.812398 19 C 5.792996 4.945945 4.520627 3.905257 2.441834 20 C 4.866038 3.897327 3.187855 2.689581 1.467407 21 C 5.470624 4.786110 2.599129 1.467241 1.586395 22 C 6.606540 6.172157 3.887694 2.619524 2.679758 23 C 8.505418 8.404800 6.089221 4.792681 4.887777 24 C 8.791906 8.376164 6.050649 4.834762 4.713238 25 C 10.189389 9.647156 7.336221 6.189877 5.938313 26 C 11.280064 10.865383 8.500006 7.333256 7.179534 27 C 12.569751 12.058152 9.710943 8.584686 8.345132 28 C 12.873098 12.166506 9.906596 8.852500 8.463540 29 C 11.938603 11.099662 8.935332 7.939739 7.448317 30 C 10.575425 9.796383 7.606648 6.570276 6.119179 31 C 14.268195 13.502960 11.268630 10.247576 9.817578 32 H 1.080240 3.137377 4.463145 4.870844 5.412789 33 H 3.151287 1.079551 2.875823 4.062027 4.425312 34 H 5.110857 5.455477 4.160085 2.758307 2.217690 35 H 7.347037 6.895368 6.352689 5.385867 3.812646 36 H 5.942567 4.881509 2.756788 2.175434 2.211868 37 H 9.280280 9.329267 7.031055 5.733537 5.866027 38 H 11.216818 10.978811 8.584272 7.387191 7.378836 39 H 13.423965 12.994240 10.615638 9.476131 9.294973 40 H 12.359804 11.379301 9.330346 8.420093 7.827111 41 H 9.896450 8.990614 6.912687 5.949633 5.389568 42 H 4.146555 2.666689 1.086079 2.177712 2.915330 43 H 3.904358 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639112 3.741092 4.073776 3.658358 2.644543 22 C 3.098235 4.146144 4.664312 4.598909 3.857678 23 C 4.748982 5.607445 6.339038 6.638840 6.124101 24 C 4.809748 5.543458 5.970031 6.148286 5.720231 25 C 6.041449 6.588740 6.822932 7.024704 6.759724 26 C 7.159071 7.707328 8.050820 8.348234 8.088514 27 C 8.344831 8.780611 8.989561 9.289135 9.132422 28 C 8.572137 8.888403 8.870327 9.091327 9.043672 29 C 7.673772 7.948209 7.781351 7.900368 7.884815 30 C 6.367205 6.747418 6.681073 6.777053 6.655209 31 C 9.927092 10.166356 10.062718 10.287597 10.315193 32 H 5.548455 6.176938 6.868091 6.524743 5.706277 33 H 5.513159 6.114060 6.002598 4.919984 3.920989 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477918 4.394929 4.392603 3.714915 2.709144 37 H 5.579777 6.383585 7.202168 7.607337 7.135659 38 H 7.262927 7.902158 8.425153 8.775532 8.434711 39 H 9.230574 9.676659 9.956444 10.306278 10.140983 40 H 8.130959 8.300637 7.946835 7.990671 8.072731 41 H 5.774429 6.114075 5.892858 5.864532 5.764109 42 H 4.309026 5.251013 5.278468 4.281195 2.974662 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028429 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492807 5.521957 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295730 7.319563 9.048611 9.454141 10.879505 33 H 5.003223 6.456382 8.792680 8.603408 9.779688 34 H 2.953768 3.063581 4.300267 4.664184 5.988423 35 H 4.922234 5.323834 6.752797 6.298436 6.962157 36 H 1.085130 2.130201 4.480235 3.914001 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288249 4.840336 2.737475 2.738094 2.162735 39 H 8.220312 6.865143 5.070786 4.653168 3.404471 40 H 6.953874 6.157736 5.889766 4.632817 3.404746 41 H 4.484845 3.744491 4.035268 2.679132 2.147664 42 H 2.758844 4.154228 6.486013 6.219163 7.372834 43 H 3.082749 4.119795 6.095443 6.159431 7.451208 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228267 13.598812 12.713561 11.341172 33 H 11.051023 12.175633 12.169937 11.034672 9.786574 34 H 6.961540 8.220309 8.621818 7.868387 6.543135 35 H 8.143689 8.961603 8.749793 7.670139 6.702810 36 H 6.254987 7.325197 7.327627 6.258548 4.970891 37 H 2.922600 4.252580 5.282388 5.303576 4.304196 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613335 9.735866 9.783594 8.717147 7.449096 43 H 8.517901 9.746559 10.031511 9.150130 7.832279 31 32 33 34 35 31 C 0.000000 32 H 15.006326 0.000000 33 H 13.458689 4.166948 0.000000 34 H 10.008282 5.504259 6.080765 0.000000 35 H 9.851764 7.882507 6.997012 4.191179 0.000000 36 H 8.645750 6.865466 4.864489 3.963293 5.177172 37 H 6.622018 9.745327 9.771021 5.005281 7.556384 38 H 4.582951 11.781794 11.257479 6.905988 8.587849 39 H 2.675669 14.045800 13.147906 9.025628 9.915816 40 H 2.676301 13.175501 11.220908 8.449564 7.757459 41 H 4.595917 10.706304 8.914798 6.106083 5.944889 42 H 11.092418 5.195673 2.573301 4.785175 6.271879 43 H 11.396424 4.810910 3.530609 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591383 2.279766 0.000000 39 H 8.313970 4.705980 2.453819 0.000000 40 H 6.590345 6.321168 4.956552 4.303159 0.000000 41 H 4.194416 4.776260 4.296245 4.955347 2.475365 42 H 2.491821 7.491427 8.824365 10.690014 8.997328 43 H 3.227436 6.971390 8.518676 10.596883 9.608790 41 42 43 41 H 0.000000 42 H 6.657360 0.000000 43 H 7.234758 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258420 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8528244911 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8186770808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000010 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3452 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1945. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2503 1724. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001340 -0.000000226 -0.000000106 2 9 -0.000000286 -0.000001672 0.000000027 3 9 -0.000001133 0.000001142 0.000000090 4 8 0.000001026 0.000000596 -0.000000061 5 1 0.000001216 0.000000780 -0.000000149 6 7 0.000000028 0.000002019 -0.000000031 7 7 0.000000822 0.000001433 -0.000000019 8 7 0.000000290 0.000001739 -0.000000060 9 7 0.000000090 -0.000000145 0.000000004 10 7 -0.000000998 -0.000001972 0.000000068 11 6 0.000000755 0.000001687 -0.000000081 12 6 -0.000000198 0.000002086 0.000000027 13 6 0.000000203 0.000001653 -0.000000018 14 6 0.000000549 0.000001187 -0.000000072 15 6 -0.000000379 -0.000000028 0.000000061 16 6 0.000000073 -0.000000527 -0.000000002 17 6 -0.000000414 -0.000000925 0.000000027 18 6 -0.000001324 -0.000000842 0.000000109 19 6 -0.000001619 -0.000000170 0.000000173 20 6 -0.000000934 0.000000477 0.000000078 21 6 -0.000000091 0.000000541 0.000000024 22 6 0.000000428 0.000000094 -0.000000051 23 6 0.000001125 -0.000000738 -0.000000079 24 6 0.000000521 -0.000000589 -0.000000065 25 6 0.000000166 -0.000000922 -0.000000005 26 6 0.000000630 -0.000001235 -0.000000015 27 6 0.000000334 -0.000001547 -0.000000092 28 6 -0.000000435 -0.000001385 0.000000066 29 6 -0.000000892 -0.000001109 0.000000104 30 6 -0.000000602 -0.000000748 0.000000057 31 6 -0.000000765 -0.000001705 0.000000073 32 1 0.000001059 0.000001453 -0.000000095 33 1 -0.000000712 0.000002377 0.000000029 34 1 0.000000611 -0.000000598 -0.000000052 35 1 -0.000001609 -0.000001362 0.000000157 36 1 -0.000000385 0.000000918 0.000000011 37 1 0.000001643 -0.000001064 -0.000000145 38 1 0.000001208 -0.000001278 -0.000000121 39 1 0.000000663 -0.000001785 -0.000000061 40 1 -0.000001468 -0.000001022 0.000000145 41 1 -0.000000918 -0.000000531 0.000000098 42 1 -0.000000292 0.000001903 0.000000018 43 1 0.000000674 0.000002041 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000887 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 0.000000036 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 52 DE= -3.37D-11 DEPred=-6.99D-12 R= 4.81D+00 Trust test= 4.81D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00194 0.00277 0.00969 0.01076 Eigenvalues --- 0.01205 0.01476 0.01498 0.01577 0.01796 Eigenvalues --- 0.01875 0.01888 0.01959 0.02020 0.02097 Eigenvalues --- 0.02100 0.02141 0.02151 0.02159 0.02189 Eigenvalues --- 0.02195 0.02212 0.02221 0.02247 0.02365 Eigenvalues --- 0.02451 0.02465 0.02514 0.02546 0.02640 Eigenvalues --- 0.02826 0.03367 0.04630 0.05243 0.05291 Eigenvalues --- 0.05528 0.05833 0.06565 0.06753 0.06936 Eigenvalues --- 0.07655 0.08299 0.09122 0.10136 0.12194 Eigenvalues --- 0.13002 0.15188 0.15833 0.15961 0.15974 Eigenvalues --- 0.15994 0.15999 0.16006 0.16020 0.16139 Eigenvalues --- 0.16651 0.17672 0.18588 0.20556 0.21008 Eigenvalues --- 0.22006 0.22450 0.22826 0.22988 0.23886 Eigenvalues --- 0.23961 0.24250 0.24509 0.24618 0.24966 Eigenvalues --- 0.25007 0.25445 0.25767 0.26052 0.27790 Eigenvalues --- 0.29108 0.30062 0.30578 0.31313 0.32320 Eigenvalues --- 0.32580 0.33290 0.34364 0.34806 0.34993 Eigenvalues --- 0.35083 0.35145 0.35267 0.35370 0.35411 Eigenvalues --- 0.35440 0.35531 0.35629 0.35737 0.35826 Eigenvalues --- 0.35987 0.36128 0.36376 0.40281 0.41199 Eigenvalues --- 0.42012 0.42556 0.44285 0.45821 0.46476 Eigenvalues --- 0.46672 0.47871 0.48491 0.48839 0.49802 Eigenvalues --- 0.50643 0.51266 0.52064 0.52754 0.53643 Eigenvalues --- 0.55428 0.56660 0.57309 0.58100 0.61157 Eigenvalues --- 0.64397 0.66889 1.28469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.03319347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36282 0.63718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 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0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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=-1.320779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726246 5.241564 7.313082 2 9 0 -1.081851 8.017201 3.886833 3 9 0 3.941668 9.708346 4.064333 4 8 0 3.113907 5.632916 4.849581 5 1 0 3.282480 5.418424 3.910387 6 7 0 5.207442 7.486108 0.927565 7 7 0 4.350366 6.048700 2.434530 8 7 0 4.957706 7.084140 3.062218 9 7 0 2.066876 7.504838 8.473769 10 7 0 -0.539482 9.410685 15.374385 11 6 0 4.524231 6.338769 1.157624 12 6 0 5.457651 7.928345 2.149262 13 6 0 4.960711 7.154515 4.513451 14 6 0 3.562373 6.916842 5.053812 15 6 0 2.450009 8.030574 4.955218 16 6 0 1.092100 7.559621 4.616744 17 6 0 0.152601 8.435584 4.211256 18 6 0 0.395069 9.854204 4.354238 19 6 0 1.684745 10.264448 4.333343 20 6 0 2.693067 9.394718 4.472189 21 6 0 3.118955 7.538272 6.306810 22 6 0 2.337680 6.872031 7.368985 23 6 0 1.066149 5.465777 8.879133 24 6 0 1.345599 6.720379 9.345926 25 6 0 0.942363 7.281872 10.649960 26 6 0 0.409126 6.470521 11.659454 27 6 0 0.024262 7.012883 12.874899 28 6 0 0.175035 8.386306 13.099517 29 6 0 0.713288 9.206749 12.102107 30 6 0 1.092543 8.653107 10.889377 31 6 0 -0.220034 8.952809 14.357631 32 1 0 4.145245 5.699401 0.373726 33 1 0 5.983072 8.833401 2.414288 34 1 0 0.855989 6.507985 4.712365 35 1 0 -0.443566 10.491732 4.629348 36 1 0 3.764668 8.310631 6.711806 37 1 0 0.507928 4.673845 9.356462 38 1 0 0.300704 5.402570 11.506652 39 1 0 -0.386310 6.377458 13.651141 40 1 0 0.830712 10.269921 12.278271 41 1 0 1.509744 9.282270 10.112424 42 1 0 5.360181 8.120795 4.807211 43 1 0 5.603751 6.364738 4.909688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227691 0.000000 3 F 5.951018 5.303510 0.000000 4 O 2.854400 4.920983 4.232131 0.000000 5 H 3.745862 5.079526 4.343001 0.978013 0.000000 6 N 7.611276 6.970978 4.047201 4.816577 4.108286 7 N 5.598013 5.957613 4.026947 2.744846 1.927636 8 N 5.648652 6.166591 2.987143 2.949629 2.510056 9 N 2.566249 5.587216 5.273844 4.211307 5.162875 10 N 9.354127 11.584464 12.169083 11.763940 12.726696 11 C 6.849981 6.457079 4.488026 4.014696 3.157005 12 C 6.914276 6.766988 3.022267 4.248982 3.759339 13 C 4.686052 6.135913 2.786073 2.416388 2.488807 14 C 3.358902 4.913394 2.985871 1.375245 1.905524 15 C 3.723161 3.689940 2.415294 2.490117 2.933941 16 C 3.611893 2.338421 3.611400 2.802518 3.143475 17 C 4.722230 1.343193 3.999817 4.126953 4.357743 18 C 5.639436 2.402986 3.561416 5.045465 5.311337 19 C 5.840371 3.592150 2.339940 4.874432 5.120117 20 C 5.123876 4.060813 1.350450 3.804035 4.058811 21 C 2.868291 4.871594 3.227194 2.398734 3.203645 22 C 1.742240 5.012982 4.640926 2.912959 3.868788 23 C 1.714210 6.003893 7.032091 4.523112 5.440846 24 C 2.542488 6.113588 6.600208 4.952435 5.915377 25 C 3.988996 7.097749 7.632437 6.409295 7.373632 26 C 4.704900 8.064047 8.980436 7.375079 8.331333 27 C 6.080142 9.111393 10.011877 8.709532 9.670614 28 C 6.765980 9.305350 9.877746 9.180390 10.144193 29 C 6.299487 8.492836 8.676396 8.434121 9.383839 30 C 4.982980 7.359891 7.470761 7.048873 7.997832 31 C 8.196768 10.547782 11.128458 10.608481 11.571707 32 H 7.363141 6.710935 5.452858 4.593621 3.651203 33 H 7.417550 7.262762 2.766859 4.940229 4.603648 34 H 3.020745 2.591228 4.492624 2.425441 2.778160 35 H 6.282896 2.661210 4.490347 6.025961 6.335518 36 H 3.733078 5.617412 2.999008 3.325888 4.055283 37 H 2.445814 6.604715 8.071146 5.293668 6.157294 38 H 4.432169 8.173702 9.337261 7.230752 8.160545 39 H 6.776735 9.925434 11.033272 9.501227 10.452849 40 H 7.123163 8.896565 8.801261 9.049875 9.978461 41 H 4.920417 6.861104 6.532627 6.602170 7.519121 42 H 5.270185 6.508272 2.254854 3.352176 3.524762 43 H 4.698177 6.962337 3.828427 2.595862 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149697 0.000000 10 N 15.666580 14.235638 13.682885 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401108 12 C 1.323149 2.200119 1.340192 7.188609 14.596808 13 C 3.609627 2.432542 1.452941 4.917431 12.381531 14 C 4.478418 2.869712 2.437497 3.778671 11.382385 15 C 4.911402 3.727338 3.281423 3.578183 10.927067 16 C 5.527339 4.202527 4.193512 3.978673 11.036998 17 C 6.102094 5.145406 5.122082 4.764426 11.226987 18 C 6.364660 5.814767 5.491833 5.028419 11.068592 19 C 5.632751 5.336999 4.737340 4.990451 11.295163 20 C 4.746497 4.253767 3.529218 4.469497 11.371345 21 C 5.770682 4.327789 3.756943 2.409087 9.955451 22 C 7.078454 5.392367 5.045569 1.301664 8.877457 23 C 9.190184 7.256638 7.183301 2.307281 7.767152 24 C 9.293491 7.566187 7.257040 1.377053 6.865390 25 C 10.618737 8.979337 8.586962 2.459685 5.389610 26 C 11.799521 10.040445 9.745695 3.737182 4.831680 27 C 13.031811 11.342228 10.983290 4.876908 3.509229 28 C 13.201965 11.689300 11.194505 5.074799 2.595171 29 C 12.166693 10.801095 10.209806 4.230075 3.509818 30 C 10.841217 9.427661 8.869361 2.846578 4.832466 31 C 14.559374 13.095142 12.565320 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147448 33 H 2.151080 3.228111 2.128638 7.336142 14.520367 34 H 5.849494 4.196444 4.458590 4.075307 11.137849 35 H 7.393975 6.894892 6.575813 5.477539 10.799708 36 H 6.018212 4.873855 4.030771 2.576105 9.735302 37 H 10.051893 8.035403 8.076358 3.350222 7.729820 38 H 11.846278 9.955936 9.788964 4.091121 5.632961 39 H 13.943046 12.180170 11.882053 5.839031 3.491919 40 H 12.479740 11.274126 10.588527 4.862922 3.493084 41 H 10.062843 8.801998 8.150192 2.480897 5.648366 42 H 3.934185 3.308009 2.069213 4.966781 12.171072 43 H 4.155939 2.792358 2.085199 5.148979 12.511074 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646108 4.114578 2.695600 1.577172 0.000000 16 C 5.023496 5.028166 3.891135 2.589680 1.476576 17 C 5.729960 5.714251 4.985015 3.826620 2.448590 18 C 6.294966 5.848126 5.306482 4.375993 2.812398 19 C 5.792997 4.945948 4.520627 3.905256 2.441834 20 C 4.866038 3.897328 3.187855 2.689581 1.467407 21 C 5.470624 4.786111 2.599129 1.467242 1.586395 22 C 6.606540 6.172157 3.887694 2.619524 2.679759 23 C 8.505418 8.404802 6.089223 4.792682 4.887776 24 C 8.791906 8.376164 6.050647 4.834762 4.713242 25 C 10.189390 9.647156 7.336218 6.189876 5.938319 26 C 11.280065 10.865385 8.500008 7.333258 7.179536 27 C 12.569753 12.058154 9.710943 8.584687 8.345136 28 C 12.873100 12.166504 9.906590 8.852499 8.463548 29 C 11.938605 11.099658 8.935321 7.939736 7.448329 30 C 10.575427 9.796379 7.606638 6.570273 6.119191 31 C 14.268196 13.502958 11.268623 10.247575 9.817587 32 H 1.080240 3.137377 4.463145 4.870843 5.412787 33 H 3.151287 1.079551 2.875823 4.062028 4.425313 34 H 5.110852 5.455475 4.160085 2.758308 2.217691 35 H 7.347038 6.895371 6.352689 5.385866 3.812646 36 H 5.942567 4.881509 2.756789 2.175434 2.211868 37 H 9.280280 9.329269 7.031057 5.733539 5.866025 38 H 11.216819 10.978815 8.584279 7.387195 7.378835 39 H 13.423966 12.994242 10.615641 9.476133 9.294975 40 H 12.359806 11.379295 9.330331 8.420090 7.827126 41 H 9.896453 8.990608 6.912671 5.949630 5.389584 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639113 3.741092 4.073774 3.658356 2.644542 22 C 3.098238 4.146145 4.664311 4.598907 3.857677 23 C 4.748981 5.607442 6.339031 6.638834 6.124099 24 C 4.809756 5.543465 5.970035 6.148287 5.720233 25 C 6.041462 6.588755 6.822942 7.024710 6.759729 26 C 7.159075 7.707329 8.050819 8.348233 8.088515 27 C 8.344839 8.780619 8.989565 9.289137 9.132425 28 C 8.572155 8.888425 8.870346 9.091339 9.043680 29 C 7.673799 7.948244 7.781384 7.900389 7.884827 30 C 6.367232 6.747452 6.681104 6.777072 6.655221 31 C 9.927112 10.166381 10.062740 10.287611 10.315202 32 H 5.548452 6.176936 6.868092 6.524743 5.706276 33 H 5.513160 6.114061 6.002601 4.919988 3.920991 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392601 3.714911 2.709143 37 H 5.579775 6.383579 7.202159 7.607330 7.135656 38 H 7.262921 7.902146 8.425140 8.775523 8.434709 39 H 9.230576 9.676659 9.956441 10.306276 10.140984 40 H 8.130993 8.300684 7.946880 7.990700 8.072748 41 H 5.774465 6.114123 5.892904 5.864562 5.764126 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295729 7.319563 9.048611 9.454142 10.879507 33 H 5.003224 6.456383 8.792681 8.603408 9.779687 34 H 2.953770 3.063587 4.300270 4.664195 5.988439 35 H 4.922231 5.323831 6.752788 6.298438 6.962167 36 H 1.085130 2.130200 4.480236 3.913999 4.953061 37 H 4.931813 3.482826 1.080097 2.211358 2.943413 38 H 6.288253 4.840339 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953870 6.157735 5.889768 4.632817 3.404746 41 H 4.484840 3.744488 4.035270 2.679132 2.147664 42 H 2.758845 4.154228 6.486014 6.219162 7.372830 43 H 3.082749 4.119795 6.095446 6.159428 7.451201 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228268 13.598815 12.713565 11.341177 33 H 11.051025 12.175635 12.169934 11.034666 9.786568 34 H 6.961546 8.220320 8.621838 7.868416 6.543163 35 H 8.143685 8.961606 8.749814 7.670177 6.702846 36 H 6.254989 7.325197 7.327622 6.258538 4.970880 37 H 2.922598 4.252580 5.282390 5.303580 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735866 9.783587 8.717133 7.449083 43 H 8.517902 9.746557 10.031500 9.150112 7.832261 31 32 33 34 35 31 C 0.000000 32 H 15.006329 0.000000 33 H 13.458685 4.166948 0.000000 34 H 10.008304 5.504253 6.080764 0.000000 35 H 9.851789 7.882508 6.997016 4.191179 0.000000 36 H 8.645744 6.865466 4.864490 3.963295 5.177168 37 H 6.622020 9.745326 9.771023 5.005282 7.556372 38 H 4.582951 11.781794 11.257486 6.905985 8.587830 39 H 2.675669 14.045800 13.147910 9.025633 9.915809 40 H 2.676301 13.175507 11.220898 8.449599 7.757513 41 H 4.595917 10.706310 8.914788 6.106119 5.944943 42 H 11.092410 5.195673 2.573301 4.785175 6.271879 43 H 11.396412 4.810911 3.530608 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591390 2.279759 0.000000 39 H 8.313973 4.705978 2.453819 0.000000 40 H 6.590330 6.321172 4.956552 4.303159 0.000000 41 H 4.194398 4.776264 4.296245 4.955347 2.475364 42 H 2.491822 7.491429 8.824374 10.690018 8.997309 43 H 3.227437 6.971394 8.518686 10.596886 9.608765 41 42 43 41 H 0.000000 42 H 6.657340 0.000000 43 H 7.234733 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258416 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525848468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184374431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000007 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3070 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 2930 1786. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001354 -0.000000287 -0.000000104 2 9 -0.000000209 -0.000001653 0.000000048 3 9 -0.000001261 0.000001117 0.000000125 4 8 0.000001080 0.000000611 -0.000000120 5 1 0.000001213 0.000000796 -0.000000092 6 7 0.000000039 0.000002032 -0.000000021 7 7 0.000000862 0.000001470 -0.000000077 8 7 0.000000295 0.000001743 -0.000000031 9 7 -0.000000012 -0.000000118 0.000000015 10 7 -0.000001002 -0.000001990 -0.000000005 11 6 0.000000676 0.000001632 -0.000000055 12 6 -0.000000196 0.000002088 0.000000021 13 6 0.000000261 0.000001706 -0.000000052 14 6 0.000000392 0.000000875 -0.000000052 15 6 -0.000000226 0.000000337 -0.000000015 16 6 0.000000015 -0.000000505 0.000000007 17 6 -0.000000570 -0.000001014 0.000000034 18 6 -0.000001267 -0.000000873 0.000000124 19 6 -0.000001414 -0.000000161 0.000000154 20 6 -0.000001015 0.000000464 0.000000045 21 6 0.000000033 0.000000568 0.000000020 22 6 0.000000402 0.000000055 -0.000000049 23 6 0.000001218 -0.000000691 -0.000000090 24 6 0.000000481 -0.000000594 -0.000000026 25 6 0.000000184 -0.000000874 -0.000000009 26 6 0.000000708 -0.000001213 -0.000000094 27 6 0.000000364 -0.000001694 -0.000000046 28 6 -0.000000409 -0.000001499 -0.000000092 29 6 -0.000000889 -0.000000976 -0.000000086 30 6 -0.000000631 -0.000000856 0.000000023 31 6 -0.000000861 -0.000001562 0.000000443 32 1 0.000001044 0.000001454 -0.000000101 33 1 -0.000000696 0.000002376 0.000000056 34 1 0.000000602 -0.000000641 -0.000000044 35 1 -0.000001659 -0.000001338 0.000000152 36 1 -0.000000396 0.000000909 0.000000034 37 1 0.000001657 -0.000001054 -0.000000151 38 1 0.000001289 -0.000001279 -0.000000075 39 1 0.000000728 -0.000001783 -0.000000010 40 1 -0.000001562 -0.000000992 0.000000143 41 1 -0.000000999 -0.000000524 0.000000088 42 1 -0.000000302 0.000001903 0.000000026 43 1 0.000000680 0.000002035 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000076 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 DE= 4.73D-11 DEPred=-1.32D-11 R=-3.58D+00 Trust test=-3.58D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00255 0.00310 0.00918 0.01076 Eigenvalues --- 0.01205 0.01433 0.01500 0.01571 0.01796 Eigenvalues --- 0.01875 0.01889 0.01949 0.02010 0.02088 Eigenvalues --- 0.02098 0.02109 0.02151 0.02159 0.02189 Eigenvalues --- 0.02195 0.02212 0.02221 0.02246 0.02358 Eigenvalues --- 0.02460 0.02468 0.02513 0.02546 0.02642 Eigenvalues --- 0.02818 0.03375 0.04279 0.05261 0.05277 Eigenvalues --- 0.05515 0.05805 0.06556 0.06713 0.06921 Eigenvalues --- 0.07568 0.08293 0.09082 0.10144 0.12211 Eigenvalues --- 0.12973 0.14968 0.15804 0.15906 0.15961 Eigenvalues --- 0.15993 0.15999 0.16006 0.16020 0.16137 Eigenvalues --- 0.16649 0.17634 0.18547 0.20536 0.21002 Eigenvalues --- 0.21999 0.22315 0.22820 0.22983 0.23872 Eigenvalues --- 0.23948 0.24245 0.24419 0.24608 0.24951 Eigenvalues --- 0.25006 0.25446 0.25747 0.26054 0.27634 Eigenvalues --- 0.29064 0.29801 0.30495 0.31324 0.32378 Eigenvalues --- 0.32508 0.33279 0.34285 0.34776 0.34993 Eigenvalues --- 0.35049 0.35148 0.35257 0.35371 0.35413 Eigenvalues --- 0.35441 0.35503 0.35620 0.35734 0.35819 Eigenvalues --- 0.35987 0.36095 0.36413 0.40177 0.41032 Eigenvalues --- 0.41999 0.42556 0.44148 0.45816 0.46275 Eigenvalues --- 0.46668 0.47850 0.48515 0.48566 0.49750 Eigenvalues --- 0.50361 0.51235 0.52047 0.52719 0.53624 Eigenvalues --- 0.55323 0.56606 0.57309 0.58074 0.61178 Eigenvalues --- 0.64394 0.66894 1.28396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.64479415D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28159 0.71841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 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0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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=-2.693616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726261 5.241557 7.313087 2 9 0 -1.081850 8.017218 3.886856 3 9 0 3.941677 9.708343 4.064334 4 8 0 3.113904 5.632914 4.849577 5 1 0 3.282473 5.418424 3.910382 6 7 0 5.207434 7.486107 0.927559 7 7 0 4.350355 6.048701 2.434523 8 7 0 4.957703 7.084136 3.062212 9 7 0 2.066882 7.504835 8.473769 10 7 0 -0.539508 9.410692 15.374371 11 6 0 4.524218 6.338772 1.157617 12 6 0 5.457649 7.928341 2.149257 13 6 0 4.960712 7.154508 4.513444 14 6 0 3.562375 6.916838 5.053810 15 6 0 2.450015 8.030574 4.955224 16 6 0 1.092103 7.559628 4.616755 17 6 0 0.152605 8.435596 4.211274 18 6 0 0.395080 9.854214 4.354258 19 6 0 1.684757 10.264453 4.333357 20 6 0 2.693076 9.394718 4.472197 21 6 0 3.118964 7.538267 6.306812 22 6 0 2.337689 6.872026 7.368987 23 6 0 1.066161 5.465771 8.879137 24 6 0 1.345606 6.720376 9.345927 25 6 0 0.942364 7.281871 10.649958 26 6 0 0.409143 6.470518 11.659458 27 6 0 0.024272 7.012882 12.874901 28 6 0 0.175022 8.386308 13.099508 29 6 0 0.713260 9.206754 12.102092 30 6 0 1.092522 8.653110 10.889365 31 6 0 -0.220054 8.952814 14.357619 32 1 0 4.145226 5.699408 0.373718 33 1 0 5.983076 8.833393 2.414283 34 1 0 0.855988 6.507992 4.712375 35 1 0 -0.443551 10.491745 4.629373 36 1 0 3.764683 8.310622 6.711807 37 1 0 0.507941 4.673839 9.356466 38 1 0 0.300739 5.402564 11.506664 39 1 0 -0.386288 6.377456 13.651147 40 1 0 0.830667 10.269929 12.278249 41 1 0 1.509711 9.282275 10.112408 42 1 0 5.360187 8.120785 4.807206 43 1 0 5.603750 6.364727 4.909677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227699 0.000000 3 F 5.951020 5.303511 0.000000 4 O 2.854400 4.920984 4.232131 0.000000 5 H 3.745862 5.079527 4.343000 0.978013 0.000000 6 N 7.611277 6.970984 4.047200 4.816577 4.108287 7 N 5.598012 5.957615 4.026945 2.744845 1.927636 8 N 5.648651 6.166594 2.987142 2.949629 2.510056 9 N 2.566249 5.587201 5.273843 4.211308 5.162875 10 N 9.354127 11.584424 12.169081 11.763941 12.726696 11 C 6.849982 6.457083 4.488024 4.014696 3.157005 12 C 6.914276 6.766993 3.022267 4.248982 3.759339 13 C 4.686049 6.135914 2.786074 2.416388 2.488806 14 C 3.358901 4.913394 2.985872 1.375245 1.905523 15 C 3.723165 3.689940 2.415294 2.490117 2.933941 16 C 3.611900 2.338421 3.611401 2.802518 3.143476 17 C 4.722237 1.343193 3.999817 4.126953 4.357744 18 C 5.639444 2.402986 3.561416 5.045465 5.311337 19 C 5.840377 3.592150 2.339940 4.874432 5.120117 20 C 5.123880 4.060813 1.350450 3.804035 4.058811 21 C 2.868290 4.871593 3.227196 2.398734 3.203645 22 C 1.742240 5.012978 4.640927 2.912960 3.868789 23 C 1.714210 6.003890 7.032093 4.523112 5.440846 24 C 2.542488 6.113574 6.600209 4.952435 5.915377 25 C 3.988995 7.097727 7.632436 6.409295 7.373631 26 C 4.704900 8.064036 8.980435 7.375079 8.331334 27 C 6.080142 9.111374 10.011875 8.709533 9.670614 28 C 6.765979 9.305316 9.877744 9.180391 10.144192 29 C 6.299486 8.492792 8.676394 8.434121 9.383838 30 C 4.982980 7.359849 7.470759 7.048873 7.997830 31 C 8.196768 10.547744 11.128457 10.608481 11.571706 32 H 7.363142 6.710939 5.452856 4.593621 3.651203 33 H 7.417549 7.262767 2.766860 4.940229 4.603648 34 H 3.020751 2.591228 4.492624 2.425441 2.778161 35 H 6.282904 2.661211 4.490347 6.025961 6.335518 36 H 3.733077 5.617411 2.999010 3.325888 4.055283 37 H 2.445814 6.604714 8.071148 5.293668 6.157294 38 H 4.432169 8.173704 9.337261 7.230752 8.160545 39 H 6.776735 9.925422 11.033271 9.501228 10.452850 40 H 7.123162 8.896510 8.801258 9.049875 9.978459 41 H 4.920416 6.861053 6.532624 6.602170 7.519119 42 H 5.270182 6.508273 2.254854 3.352176 3.524762 43 H 4.698171 6.962337 3.828427 2.595862 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618692 6.149698 0.000000 10 N 15.666580 14.235639 13.682889 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401106 12 C 1.323149 2.200119 1.340192 7.188610 14.596811 13 C 3.609627 2.432542 1.452941 4.917434 12.381539 14 C 4.478419 2.869711 2.437497 3.778672 11.382386 15 C 4.911404 3.727338 3.281423 3.578178 10.927058 16 C 5.527343 4.202528 4.193514 3.978663 11.036978 17 C 6.102098 5.145407 5.122084 4.764414 11.226957 18 C 6.364664 5.814767 5.491834 5.028407 11.068561 19 C 5.632753 5.336998 4.737341 4.990444 11.295143 20 C 4.746498 4.253766 3.529218 4.469493 11.371335 21 C 5.770683 4.327788 3.756943 2.409087 9.955452 22 C 7.078455 5.392367 5.045570 1.301664 8.877458 23 C 9.190184 7.256637 7.183301 2.307281 7.767151 24 C 9.293491 7.566186 7.257041 1.377053 6.865390 25 C 10.618737 8.979337 8.586963 2.459685 5.389610 26 C 11.799520 10.040444 9.745695 3.737181 4.831680 27 C 13.031810 11.342228 10.983291 4.876908 3.509229 28 C 13.201965 11.689300 11.194508 5.074799 2.595171 29 C 12.166693 10.801095 10.209811 4.230076 3.509818 30 C 10.841217 9.427661 8.869365 2.846580 4.832466 31 C 14.559374 13.095142 12.565323 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147443 33 H 2.151080 3.228111 2.128638 7.336144 14.520373 34 H 5.849498 4.196446 4.458592 4.075297 11.137828 35 H 7.393979 6.894893 6.575815 5.477526 10.799669 36 H 6.018212 4.873855 4.030770 2.576108 9.735308 37 H 10.051894 8.035402 8.076357 3.350222 7.729818 38 H 11.846277 9.955935 9.788962 4.091119 5.632962 39 H 13.943046 12.180170 11.882053 5.839030 3.491919 40 H 12.479740 11.274126 10.588533 4.862924 3.493084 41 H 10.062843 8.801998 8.150197 2.480900 5.648367 42 H 3.934185 3.308009 2.069213 4.966784 12.171081 43 H 4.155939 2.792358 2.085199 5.148984 12.511088 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612704 1.517837 0.000000 15 C 4.646108 4.114579 2.695600 1.577172 0.000000 16 C 5.023498 5.028169 3.891135 2.589679 1.476576 17 C 5.729963 5.714255 4.985016 3.826620 2.448590 18 C 6.294968 5.848130 5.306482 4.375993 2.812398 19 C 5.792998 4.945950 4.520627 3.905256 2.441834 20 C 4.866037 3.897329 3.187855 2.689581 1.467407 21 C 5.470624 4.786112 2.599129 1.467242 1.586395 22 C 6.606540 6.172158 3.887694 2.619524 2.679758 23 C 8.505418 8.404802 6.089222 4.792682 4.887777 24 C 8.791906 8.376165 6.050649 4.834763 4.713238 25 C 10.189389 9.647157 7.336221 6.189877 5.938314 26 C 11.280065 10.865385 8.500008 7.333257 7.179533 27 C 12.569752 12.058154 9.710945 8.584687 8.345131 28 C 12.873098 12.166507 9.906596 8.852500 8.463540 29 C 11.938603 11.099662 8.935331 7.939738 7.448318 30 C 10.575425 9.796383 7.606646 6.570275 6.119181 31 C 14.268194 13.502961 11.268630 10.247576 9.817578 32 H 1.080240 3.137377 4.463145 4.870843 5.412787 33 H 3.151287 1.079551 2.875823 4.062029 4.425315 34 H 5.110856 5.455478 4.160085 2.758308 2.217691 35 H 7.347040 6.895374 6.352689 5.385866 3.812645 36 H 5.942567 4.881510 2.756789 2.175434 2.211868 37 H 9.280280 9.329269 7.031056 5.733538 5.866026 38 H 11.216819 10.978814 8.584275 7.387193 7.378835 39 H 13.423966 12.994242 10.615641 9.476132 9.294972 40 H 12.359804 11.379300 9.330343 8.420092 7.827112 41 H 9.896450 8.990613 6.912683 5.949632 5.389570 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639112 3.741091 4.073773 3.658356 2.644543 22 C 3.098236 4.146142 4.664309 4.598906 3.857677 23 C 4.748980 5.607440 6.339031 6.638834 6.124100 24 C 4.809748 5.543455 5.970025 6.148282 5.720230 25 C 6.041450 6.588737 6.822926 7.024699 6.759723 26 C 7.159069 7.707321 8.050811 8.348227 8.088512 27 C 8.344829 8.780605 8.989551 9.289128 9.132420 28 C 8.572137 8.888399 8.870320 9.091322 9.043671 29 C 7.673774 7.948209 7.781348 7.900366 7.884815 30 C 6.367208 6.747419 6.681071 6.777051 6.655209 31 C 9.927092 10.166352 10.062711 10.287592 10.315192 32 H 5.548454 6.176939 6.868093 6.524743 5.706276 33 H 5.513164 6.114066 6.002606 4.919992 3.920994 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394927 4.392600 3.714912 2.709144 37 H 5.579775 6.383579 7.202160 7.607331 7.135658 38 H 7.262922 7.902148 8.425142 8.775524 8.434709 39 H 9.230570 9.676650 9.956432 10.306270 10.140981 40 H 8.130963 8.300640 7.946835 7.990670 8.072732 41 H 5.774435 6.114081 5.892861 5.864533 5.764111 42 H 4.309027 5.251014 5.278468 4.281195 2.974663 43 H 4.676383 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492807 5.521957 4.950448 3.765419 2.422056 30 C 5.133142 4.137120 3.768401 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295729 7.319563 9.048611 9.454141 10.879504 33 H 5.003225 6.456384 8.792682 8.603409 9.779690 34 H 2.953769 3.063583 4.300267 4.664186 5.988425 35 H 4.922230 5.323829 6.752787 6.298427 6.962147 36 H 1.085130 2.130201 4.480236 3.914001 4.953064 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288250 4.840337 2.737475 2.738095 2.162735 39 H 8.220313 6.865143 5.070785 4.653168 3.404471 40 H 6.953872 6.157736 5.889767 4.632817 3.404746 41 H 4.484843 3.744490 4.035269 2.679132 2.147664 42 H 2.758845 4.154228 6.486014 6.219164 7.372834 43 H 3.082749 4.119795 6.095445 6.159431 7.451208 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228266 13.598812 12.713560 11.341172 33 H 11.051026 12.175636 12.169938 11.034672 9.786574 34 H 6.961540 8.220309 8.621820 7.868392 6.543140 35 H 8.143675 8.961588 8.749782 7.670133 6.702805 36 H 6.254989 7.325198 7.327627 6.258546 4.970889 37 H 2.922599 4.252580 5.282388 5.303577 4.304197 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735868 9.783594 8.717145 7.449093 43 H 8.517904 9.746562 10.031511 9.150128 7.832276 31 32 33 34 35 31 C 0.000000 32 H 15.006325 0.000000 33 H 13.458691 4.166948 0.000000 34 H 10.008284 5.504256 6.080768 0.000000 35 H 9.851753 7.882510 6.997020 4.191178 0.000000 36 H 8.645749 6.865466 4.864490 3.963294 5.177167 37 H 6.622019 9.745327 9.771023 5.005281 7.556373 38 H 4.582952 11.781795 11.257483 6.905986 8.587832 39 H 2.675669 14.045800 13.147910 9.025626 9.915798 40 H 2.676301 13.175500 11.220907 8.449571 7.757456 41 H 4.595917 10.706304 8.914797 6.106091 5.944890 42 H 11.092419 5.195673 2.573301 4.785175 6.271878 43 H 11.396425 4.810911 3.530607 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591386 2.279764 0.000000 39 H 8.313972 4.705979 2.453819 0.000000 40 H 6.590342 6.321169 4.956552 4.303159 0.000000 41 H 4.194412 4.776261 4.296245 4.955347 2.475365 42 H 2.491822 7.491428 8.824369 10.690017 8.997324 43 H 3.227437 6.971392 8.518681 10.596887 9.608786 41 42 43 41 H 0.000000 42 H 6.657355 0.000000 43 H 7.234752 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258421 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529010869 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8187536748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 977. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2497 1745. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001345 -0.000000247 -0.000000134 2 9 -0.000000288 -0.000001683 0.000000003 3 9 -0.000001147 0.000001157 0.000000095 4 8 0.000001086 0.000000609 -0.000000076 5 1 0.000001212 0.000000775 -0.000000137 6 7 0.000000036 0.000002000 0.000000029 7 7 0.000000824 0.000001428 -0.000000074 8 7 0.000000315 0.000001767 -0.000000021 9 7 0.000000055 -0.000000146 -0.000000038 10 7 -0.000001001 -0.000001958 0.000000095 11 6 0.000000737 0.000001642 -0.000000104 12 6 -0.000000220 0.000002135 -0.000000025 13 6 0.000000214 0.000001668 -0.000000007 14 6 0.000000438 0.000001050 -0.000000008 15 6 -0.000000347 0.000000122 0.000000015 16 6 0.000000024 -0.000000477 -0.000000010 17 6 -0.000000385 -0.000000951 0.000000087 18 6 -0.000001301 -0.000000891 0.000000123 19 6 -0.000001578 -0.000000082 0.000000131 20 6 -0.000001002 0.000000378 0.000000135 21 6 0.000000037 0.000000529 -0.000000011 22 6 0.000000376 0.000000099 -0.000000033 23 6 0.000001148 -0.000000742 -0.000000106 24 6 0.000000535 -0.000000555 -0.000000057 25 6 0.000000163 -0.000000896 -0.000000000 26 6 0.000000601 -0.000001229 -0.000000036 27 6 0.000000318 -0.000001532 -0.000000050 28 6 -0.000000426 -0.000001424 0.000000039 29 6 -0.000000884 -0.000001090 0.000000086 30 6 -0.000000571 -0.000000771 0.000000071 31 6 -0.000000767 -0.000001720 0.000000075 32 1 0.000001057 0.000001447 -0.000000088 33 1 -0.000000706 0.000002372 0.000000054 34 1 0.000000609 -0.000000593 -0.000000053 35 1 -0.000001621 -0.000001360 0.000000137 36 1 -0.000000409 0.000000906 0.000000017 37 1 0.000001648 -0.000001063 -0.000000139 38 1 0.000001226 -0.000001278 -0.000000114 39 1 0.000000680 -0.000001775 -0.000000060 40 1 -0.000001480 -0.000001029 0.000000146 41 1 -0.000000934 -0.000000539 0.000000096 42 1 -0.000000294 0.000001907 0.000000021 43 1 0.000000678 0.000002042 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000886 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 0.000000027 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 54 DE= -8.19D-12 DEPred=-2.69D-11 R= 3.04D-01 Trust test= 3.04D-01 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00190 0.00281 0.00978 0.01074 Eigenvalues --- 0.01201 0.01480 0.01504 0.01577 0.01796 Eigenvalues --- 0.01874 0.01888 0.01963 0.02026 0.02097 Eigenvalues --- 0.02100 0.02149 0.02153 0.02159 0.02189 Eigenvalues --- 0.02196 0.02212 0.02222 0.02247 0.02374 Eigenvalues --- 0.02444 0.02461 0.02521 0.02548 0.02642 Eigenvalues --- 0.02825 0.03373 0.04730 0.05259 0.05284 Eigenvalues --- 0.05515 0.05841 0.06563 0.06776 0.06968 Eigenvalues --- 0.07679 0.08296 0.09121 0.10112 0.12189 Eigenvalues --- 0.13005 0.15191 0.15834 0.15961 0.15984 Eigenvalues --- 0.15995 0.16001 0.16007 0.16022 0.16138 Eigenvalues --- 0.16642 0.17678 0.18614 0.20528 0.21007 Eigenvalues --- 0.22007 0.22457 0.22829 0.22986 0.23896 Eigenvalues --- 0.23971 0.24254 0.24533 0.24623 0.24976 Eigenvalues --- 0.25009 0.25454 0.25780 0.26059 0.27848 Eigenvalues --- 0.29004 0.30150 0.30633 0.31144 0.32249 Eigenvalues --- 0.32532 0.33292 0.34380 0.34809 0.34992 Eigenvalues --- 0.35088 0.35148 0.35267 0.35369 0.35413 Eigenvalues --- 0.35443 0.35537 0.35618 0.35734 0.35819 Eigenvalues --- 0.35987 0.36108 0.36376 0.40337 0.41148 Eigenvalues --- 0.42012 0.42556 0.44183 0.45823 0.46520 Eigenvalues --- 0.46673 0.47869 0.48463 0.48896 0.49805 Eigenvalues --- 0.50757 0.51272 0.52048 0.52703 0.53618 Eigenvalues --- 0.55354 0.56667 0.57338 0.58110 0.61221 Eigenvalues --- 0.64391 0.66868 1.28461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.02322945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74527 0.25473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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D108 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.829269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726257 5.241559 7.313086 2 9 0 -1.081849 8.017213 3.886846 3 9 0 3.941676 9.708344 4.064337 4 8 0 3.113904 5.632915 4.849578 5 1 0 3.282475 5.418424 3.910383 6 7 0 5.207434 7.486108 0.927561 7 7 0 4.350358 6.048700 2.434525 8 7 0 4.957704 7.084137 3.062214 9 7 0 2.066879 7.504836 8.473769 10 7 0 -0.539499 9.410689 15.374376 11 6 0 4.524221 6.338771 1.157620 12 6 0 5.457648 7.928343 2.149259 13 6 0 4.960712 7.154510 4.513447 14 6 0 3.562374 6.916839 5.053811 15 6 0 2.450013 8.030574 4.955222 16 6 0 1.092102 7.559627 4.616751 17 6 0 0.152605 8.435593 4.211266 18 6 0 0.395078 9.854212 4.354249 19 6 0 1.684755 10.264452 4.333351 20 6 0 2.693074 9.394719 4.472195 21 6 0 3.118961 7.538268 6.306811 22 6 0 2.337686 6.872027 7.368986 23 6 0 1.066158 5.465773 8.879136 24 6 0 1.345603 6.720377 9.345927 25 6 0 0.942363 7.281871 10.649959 26 6 0 0.409138 6.470519 11.659457 27 6 0 0.024271 7.012882 12.874901 28 6 0 0.175026 8.386307 13.099511 29 6 0 0.713268 9.206752 12.102096 30 6 0 1.092527 8.653109 10.889369 31 6 0 -0.220047 8.952812 14.357624 32 1 0 4.145231 5.699405 0.373721 33 1 0 5.983072 8.833396 2.414285 34 1 0 0.855988 6.507991 4.712372 35 1 0 -0.443555 10.491742 4.629361 36 1 0 3.764678 8.310625 6.711807 37 1 0 0.507937 4.673841 9.356465 38 1 0 0.300730 5.402565 11.506661 39 1 0 -0.386293 6.377456 13.651146 40 1 0 0.830679 10.269926 12.278255 41 1 0 1.509719 9.282274 10.112412 42 1 0 5.360186 8.120787 4.807208 43 1 0 5.603750 6.364730 4.909681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227699 0.000000 3 F 5.951019 5.303511 0.000000 4 O 2.854400 4.920983 4.232131 0.000000 5 H 3.745862 5.079526 4.343001 0.978013 0.000000 6 N 7.611276 6.970978 4.047201 4.816576 4.108286 7 N 5.598012 5.957614 4.026947 2.744845 1.927636 8 N 5.648651 6.166591 2.987143 2.949629 2.510056 9 N 2.566249 5.587207 5.273841 4.211308 5.162875 10 N 9.354127 11.584440 12.169080 11.763941 12.726696 11 C 6.849981 6.457079 4.488027 4.014696 3.157005 12 C 6.914275 6.766988 3.022267 4.248982 3.759339 13 C 4.686050 6.135913 2.786073 2.416388 2.488806 14 C 3.358901 4.913394 2.985871 1.375245 1.905524 15 C 3.723165 3.689940 2.415294 2.490117 2.933941 16 C 3.611899 2.338421 3.611401 2.802518 3.143476 17 C 4.722237 1.343193 3.999818 4.126952 4.357743 18 C 5.639444 2.402986 3.561416 5.045465 5.311337 19 C 5.840377 3.592151 2.339940 4.874432 5.120117 20 C 5.123879 4.060813 1.350450 3.804035 4.058811 21 C 2.868290 4.871594 3.227194 2.398734 3.203645 22 C 1.742240 5.012980 4.640925 2.912959 3.868789 23 C 1.714210 6.003893 7.032091 4.523112 5.440846 24 C 2.542488 6.113581 6.600207 4.952435 5.915377 25 C 3.988995 7.097736 7.632435 6.409295 7.373631 26 C 4.704900 8.064043 8.980434 7.375079 8.331333 27 C 6.080142 9.111384 10.011874 8.709532 9.670614 28 C 6.765979 9.305330 9.877743 9.180390 10.144193 29 C 6.299487 8.492808 8.676393 8.434121 9.383838 30 C 4.982980 7.359864 7.470758 7.048873 7.997831 31 C 8.196768 10.547759 11.128455 10.608481 11.571706 32 H 7.363141 6.710935 5.452859 4.593621 3.651202 33 H 7.417549 7.262762 2.766858 4.940228 4.603647 34 H 3.020750 2.591228 4.492625 2.425441 2.778161 35 H 6.282905 2.661210 4.490347 6.025961 6.335518 36 H 3.733077 5.617412 2.999007 3.325888 4.055283 37 H 2.445814 6.604718 8.071147 5.293668 6.157294 38 H 4.432169 8.173707 9.337259 7.230752 8.160545 39 H 6.776735 9.925430 11.033270 9.501227 10.452850 40 H 7.123163 8.896529 8.801257 9.049875 9.978460 41 H 4.920416 6.861070 6.532623 6.602170 7.519120 42 H 5.270182 6.508272 2.254853 3.352176 3.524762 43 H 4.698173 6.962336 3.828427 2.595862 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149698 0.000000 10 N 15.666579 14.235639 13.682887 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188609 14.596809 13 C 3.609627 2.432542 1.452941 4.917433 12.381536 14 C 4.478418 2.869712 2.437497 3.778672 11.382386 15 C 4.911402 3.727339 3.281423 3.578179 10.927061 16 C 5.527340 4.202528 4.193513 3.978666 11.036985 17 C 6.102093 5.145406 5.122082 4.764419 11.226969 18 C 6.364659 5.814766 5.491833 5.028413 11.068574 19 C 5.632750 5.336998 4.737340 4.990447 11.295151 20 C 4.746497 4.253767 3.529218 4.469494 11.371338 21 C 5.770682 4.327789 3.756943 2.409087 9.955452 22 C 7.078454 5.392367 5.045569 1.301664 8.877458 23 C 9.190183 7.256637 7.183301 2.307281 7.767151 24 C 9.293490 7.566186 7.257041 1.377053 6.865390 25 C 10.618736 8.979337 8.586963 2.459685 5.389610 26 C 11.799520 10.040444 9.745695 3.737181 4.831680 27 C 13.031810 11.342228 10.983290 4.876908 3.509229 28 C 13.201964 11.689300 11.194507 5.074799 2.595171 29 C 12.166692 10.801095 10.209809 4.230076 3.509819 30 C 10.841216 9.427661 8.869364 2.846579 4.832466 31 C 14.559373 13.095142 12.565322 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147445 33 H 2.151080 3.228111 2.128638 7.336143 14.520370 34 H 5.849495 4.196446 4.458591 4.075299 11.137835 35 H 7.393973 6.894892 6.575813 5.477532 10.799686 36 H 6.018212 4.873855 4.030770 2.576107 9.735306 37 H 10.051893 8.035402 8.076357 3.350222 7.729819 38 H 11.846276 9.955935 9.788962 4.091120 5.632962 39 H 13.943045 12.180170 11.882053 5.839030 3.491919 40 H 12.479739 11.274126 10.588532 4.862924 3.493084 41 H 10.062842 8.801999 8.150196 2.480899 5.648367 42 H 3.934185 3.308009 2.069213 4.966783 12.171079 43 H 4.155939 2.792358 2.085199 5.148983 12.511084 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646108 4.114578 2.695601 1.577172 0.000000 16 C 5.023496 5.028166 3.891135 2.589679 1.476576 17 C 5.729960 5.714250 4.985015 3.826620 2.448590 18 C 6.294965 5.848125 5.306482 4.375993 2.812398 19 C 5.792997 4.945947 4.520627 3.905256 2.441834 20 C 4.866038 3.897327 3.187855 2.689581 1.467407 21 C 5.470623 4.786111 2.599129 1.467242 1.586395 22 C 6.606540 6.172157 3.887694 2.619524 2.679759 23 C 8.505418 8.404801 6.089222 4.792682 4.887777 24 C 8.791906 8.376164 6.050648 4.834762 4.713239 25 C 10.189389 9.647156 7.336220 6.189877 5.938315 26 C 11.280064 10.865384 8.500008 7.333257 7.179534 27 C 12.569752 12.058153 9.710944 8.584687 8.345133 28 C 12.873099 12.166505 9.906594 8.852500 8.463543 29 C 11.938603 11.099660 8.935328 7.939738 7.448321 30 C 10.575425 9.796381 7.606644 6.570274 6.119184 31 C 14.268195 13.502960 11.268628 10.247576 9.817581 32 H 1.080240 3.137377 4.463145 4.870843 5.412787 33 H 3.151287 1.079551 2.875824 4.062027 4.425313 34 H 5.110854 5.455476 4.160085 2.758308 2.217690 35 H 7.347037 6.895369 6.352689 5.385866 3.812646 36 H 5.942567 4.881509 2.756789 2.175434 2.211868 37 H 9.280280 9.329268 7.031056 5.733538 5.866026 38 H 11.216819 10.978813 8.584276 7.387193 7.378835 39 H 13.423965 12.994241 10.615640 9.476132 9.294973 40 H 12.359804 11.379298 9.330340 8.420091 7.827117 41 H 9.896451 8.990611 6.912680 5.949631 5.389574 42 H 4.146555 2.666689 1.086079 2.177712 2.915330 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741092 4.073774 3.658356 2.644542 22 C 3.098237 4.146144 4.664311 4.598907 3.857677 23 C 4.748981 5.607443 6.339033 6.638836 6.124100 24 C 4.809751 5.543460 5.970031 6.148285 5.720231 25 C 6.041454 6.588744 6.822933 7.024704 6.759725 26 C 7.159072 7.707326 8.050816 8.348231 8.088513 27 C 8.344833 8.780612 8.989559 9.289133 9.132422 28 C 8.572144 8.888410 8.870331 9.091329 9.043674 29 C 7.673782 7.948222 7.781361 7.900374 7.884818 30 C 6.367216 6.747431 6.681083 6.777059 6.655212 31 C 9.927099 10.166364 10.062723 10.287600 10.315195 32 H 5.548452 6.176936 6.868091 6.524743 5.706276 33 H 5.513160 6.114061 6.002600 4.919987 3.920990 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394928 4.392601 3.714912 2.709143 37 H 5.579776 6.383581 7.202163 7.607333 7.135657 38 H 7.262923 7.902151 8.425145 8.775526 8.434709 39 H 9.230573 9.676656 9.956439 10.306274 10.140982 40 H 8.130972 8.300655 7.946851 7.990681 8.072737 41 H 5.774444 6.114094 5.892876 5.864542 5.764115 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492806 5.521957 4.950448 3.765419 2.422056 30 C 5.133141 4.137120 3.768401 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295729 7.319563 9.048611 9.454141 10.879505 33 H 5.003224 6.456382 8.792681 8.603408 9.779688 34 H 2.953769 3.063584 4.300268 4.664189 5.988429 35 H 4.922232 5.323832 6.752791 6.298434 6.962158 36 H 1.085130 2.130201 4.480236 3.914001 4.953063 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288251 4.840337 2.737474 2.738095 2.162735 39 H 8.220313 6.865143 5.070785 4.653168 3.404471 40 H 6.953872 6.157736 5.889767 4.632817 3.404746 41 H 4.484843 3.744489 4.035269 2.679132 2.147664 42 H 2.758845 4.154228 6.486014 6.219163 7.372833 43 H 3.082749 4.119795 6.095445 6.159430 7.451206 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913054 13.228267 13.598813 12.713562 11.341173 33 H 11.051024 12.175635 12.169936 11.034669 9.786571 34 H 6.961542 8.220313 8.621826 7.868399 6.543147 35 H 8.143683 8.961599 8.749797 7.670151 6.702822 36 H 6.254989 7.325197 7.327626 6.258544 4.970886 37 H 2.922599 4.252580 5.282389 5.303578 4.304198 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735867 9.783592 8.717142 7.449090 43 H 8.517903 9.746560 10.031507 9.150123 7.832272 31 32 33 34 35 31 C 0.000000 32 H 15.006327 0.000000 33 H 13.458688 4.166948 0.000000 34 H 10.008290 5.504255 6.080765 0.000000 35 H 9.851769 7.882507 6.997014 4.191178 0.000000 36 H 8.645748 6.865466 4.864489 3.963294 5.177169 37 H 6.622019 9.745326 9.771022 5.005282 7.556377 38 H 4.582952 11.781794 11.257483 6.905986 8.587837 39 H 2.675669 14.045800 13.147909 9.025629 9.915808 40 H 2.676301 13.175502 11.220904 8.449579 7.757478 41 H 4.595917 10.706305 8.914793 6.106099 5.944909 42 H 11.092416 5.195673 2.573301 4.785175 6.271879 43 H 11.396421 4.810911 3.530609 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591387 2.279763 0.000000 39 H 8.313972 4.705979 2.453819 0.000000 40 H 6.590338 6.321170 4.956552 4.303159 0.000000 41 H 4.194408 4.776262 4.296245 4.955347 2.475364 42 H 2.491822 7.491428 8.824370 10.690017 8.997320 43 H 3.227437 6.971392 8.518682 10.596886 9.608780 41 42 43 41 H 0.000000 42 H 6.657352 0.000000 43 H 7.234747 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258419 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8527871605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8186397510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2430 2003. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001347 -0.000000246 -0.000000128 2 9 -0.000000332 -0.000001686 0.000000027 3 9 -0.000001138 0.000001174 0.000000052 4 8 0.000001084 0.000000628 -0.000000082 5 1 0.000001216 0.000000780 -0.000000140 6 7 0.000000052 0.000001994 0.000000015 7 7 0.000000783 0.000001445 -0.000000081 8 7 0.000000312 0.000001773 -0.000000016 9 7 0.000000061 -0.000000172 -0.000000066 10 7 -0.000001034 -0.000001955 0.000000067 11 6 0.000000706 0.000001674 -0.000000093 12 6 -0.000000167 0.000002086 -0.000000030 13 6 0.000000213 0.000001664 0.000000011 14 6 0.000000391 0.000001040 -0.000000032 15 6 -0.000000336 0.000000070 0.000000025 16 6 0.000000024 -0.000000450 -0.000000037 17 6 -0.000000303 -0.000001001 0.000000088 18 6 -0.000001340 -0.000000858 0.000000145 19 6 -0.000001601 -0.000000047 0.000000144 20 6 -0.000000978 0.000000344 0.000000113 21 6 0.000000002 0.000000550 -0.000000010 22 6 0.000000425 0.000000116 0.000000004 23 6 0.000001183 -0.000000763 -0.000000090 24 6 0.000000517 -0.000000533 -0.000000066 25 6 0.000000176 -0.000000894 0.000000018 26 6 0.000000656 -0.000001236 -0.000000035 27 6 0.000000350 -0.000001525 -0.000000034 28 6 -0.000000438 -0.000001432 0.000000018 29 6 -0.000000929 -0.000001077 0.000000075 30 6 -0.000000605 -0.000000783 0.000000058 31 6 -0.000000750 -0.000001712 0.000000113 32 1 0.000001043 0.000001457 -0.000000090 33 1 -0.000000694 0.000002366 0.000000057 34 1 0.000000611 -0.000000583 -0.000000058 35 1 -0.000001607 -0.000001366 0.000000170 36 1 -0.000000405 0.000000902 0.000000026 37 1 0.000001633 -0.000001068 -0.000000138 38 1 0.000001258 -0.000001286 -0.000000103 39 1 0.000000702 -0.000001781 -0.000000049 40 1 -0.000001525 -0.000001023 0.000000131 41 1 -0.000000960 -0.000000531 0.000000078 42 1 -0.000000296 0.000001905 0.000000017 43 1 0.000000690 0.000002038 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000042 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 55 DE= 2.73D-12 DEPred=-2.83D-12 R=-9.64D-01 Trust test=-9.64D-01 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00247 0.00285 0.00930 0.01076 Eigenvalues --- 0.01202 0.01457 0.01487 0.01571 0.01796 Eigenvalues --- 0.01876 0.01891 0.01954 0.02013 0.02097 Eigenvalues --- 0.02098 0.02111 0.02151 0.02158 0.02189 Eigenvalues --- 0.02194 0.02212 0.02221 0.02245 0.02352 Eigenvalues --- 0.02456 0.02466 0.02515 0.02545 0.02645 Eigenvalues --- 0.02816 0.03377 0.04395 0.05260 0.05304 Eigenvalues --- 0.05504 0.05808 0.06558 0.06727 0.06970 Eigenvalues --- 0.07577 0.08307 0.09083 0.10126 0.12205 Eigenvalues --- 0.12994 0.14959 0.15813 0.15919 0.15961 Eigenvalues --- 0.15993 0.15999 0.16006 0.16022 0.16137 Eigenvalues --- 0.16647 0.17639 0.18583 0.20453 0.20984 Eigenvalues --- 0.22003 0.22315 0.22812 0.22977 0.23881 Eigenvalues --- 0.23956 0.24250 0.24456 0.24603 0.24958 Eigenvalues --- 0.25006 0.25455 0.25779 0.26064 0.27697 Eigenvalues --- 0.29038 0.29886 0.30522 0.31264 0.32399 Eigenvalues --- 0.32472 0.33274 0.34300 0.34782 0.34994 Eigenvalues --- 0.35049 0.35149 0.35258 0.35369 0.35415 Eigenvalues --- 0.35446 0.35510 0.35633 0.35729 0.35809 Eigenvalues --- 0.35987 0.36089 0.36455 0.40233 0.41056 Eigenvalues --- 0.42012 0.42557 0.44210 0.45816 0.46323 Eigenvalues --- 0.46664 0.47857 0.48589 0.48606 0.49761 Eigenvalues --- 0.50430 0.51232 0.52040 0.52666 0.53593 Eigenvalues --- 0.55281 0.56612 0.57364 0.58101 0.61243 Eigenvalues --- 0.64393 0.67063 1.28430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.05608190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58314154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 -0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.762799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726308 5.241534 7.313102 2 9 0 -1.081851 8.017267 3.886934 3 9 0 3.941699 9.708332 4.064333 4 8 0 3.113894 5.632908 4.849564 5 1 0 3.282449 5.418425 3.910365 6 7 0 5.207419 7.486105 0.927541 7 7 0 4.350315 6.048708 2.434499 8 7 0 4.957691 7.084124 3.062192 9 7 0 2.066899 7.504825 8.473768 10 7 0 -0.539589 9.410714 15.374325 11 6 0 4.524177 6.338784 1.157595 12 6 0 5.457652 7.928324 2.149240 13 6 0 4.960715 7.154485 4.513425 14 6 0 3.562381 6.916825 5.053804 15 6 0 2.450033 8.030575 4.955239 16 6 0 1.092110 7.559647 4.616789 17 6 0 0.152615 8.435628 4.211332 18 6 0 0.395109 9.854243 4.354324 19 6 0 1.684791 10.264467 4.333402 20 6 0 2.693102 9.394720 4.472217 21 6 0 3.118993 7.538249 6.306815 22 6 0 2.337718 6.872010 7.368992 23 6 0 1.066201 5.465753 8.879148 24 6 0 1.345628 6.720365 9.345929 25 6 0 0.942368 7.281867 10.649951 26 6 0 0.409192 6.470509 11.659471 27 6 0 0.024301 7.012879 12.874904 28 6 0 0.174984 8.386318 13.099481 29 6 0 0.713177 9.206769 12.102046 30 6 0 1.092462 8.653118 10.889329 31 6 0 -0.220115 8.952830 14.357582 32 1 0 4.145166 5.699435 0.373693 33 1 0 5.983101 8.833362 2.414270 34 1 0 0.855985 6.508013 4.712406 35 1 0 -0.443510 10.491781 4.629461 36 1 0 3.764725 8.310594 6.711809 37 1 0 0.507985 4.673820 9.356481 38 1 0 0.300842 5.402546 11.506700 39 1 0 -0.386225 6.377449 13.651166 40 1 0 0.830533 10.269953 12.278180 41 1 0 1.509617 9.282287 10.112356 42 1 0 5.360203 8.120756 4.807190 43 1 0 5.603750 6.364695 4.909646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227723 0.000000 3 F 5.951029 5.303510 0.000000 4 O 2.854398 4.920986 4.232130 0.000000 5 H 3.745863 5.079531 4.342996 0.978013 0.000000 6 N 7.611283 6.971015 4.047197 4.816581 4.108290 7 N 5.598010 5.957619 4.026931 2.744844 1.927634 8 N 5.648647 6.166605 2.987138 2.949630 2.510057 9 N 2.566250 5.587152 5.273844 4.211309 5.162875 10 N 9.354125 11.584295 12.169077 11.763942 12.726693 11 C 6.849986 6.457100 4.488013 4.014698 3.157007 12 C 6.914278 6.767022 3.022271 4.248986 3.759343 13 C 4.686039 6.135918 2.786075 2.416388 2.488807 14 C 3.358898 4.913395 2.985874 1.375245 1.905523 15 C 3.723177 3.689940 2.415295 2.490117 2.933940 16 C 3.611919 2.338421 3.611400 2.802520 3.143477 17 C 4.722259 1.343193 3.999817 4.126954 4.357746 18 C 5.639464 2.402986 3.561416 5.045466 5.311338 19 C 5.840393 3.592150 2.339940 4.874433 5.120116 20 C 5.123892 4.060813 1.350450 3.804035 4.058808 21 C 2.868290 4.871588 3.227201 2.398735 3.203646 22 C 1.742240 5.012963 4.640932 2.912961 3.868789 23 C 1.714210 6.003879 7.032098 4.523111 5.440846 24 C 2.542488 6.113529 6.600211 4.952436 5.915376 25 C 3.988995 7.097654 7.632436 6.409296 7.373630 26 C 4.704901 8.063994 8.980435 7.375081 8.331334 27 C 6.080142 9.111310 10.011874 8.709534 9.670614 28 C 6.765978 9.305207 9.877741 9.180392 10.144190 29 C 6.299485 8.492650 8.676390 8.434122 9.383834 30 C 4.982978 7.359721 7.470756 7.048873 7.997826 31 C 8.196767 10.547623 11.128452 10.608483 11.571704 32 H 7.363148 6.710954 5.452841 4.593623 3.651204 33 H 7.417552 7.262802 2.766877 4.940234 4.603652 34 H 3.020770 2.591228 4.492623 2.425443 2.778164 35 H 6.282925 2.661211 4.490347 6.025962 6.335519 36 H 3.733072 5.617407 2.999020 3.325889 4.055283 37 H 2.445814 6.604708 8.071154 5.293667 6.157294 38 H 4.432171 8.173704 9.337261 7.230752 8.160547 39 H 6.776736 9.925378 11.033270 9.501230 10.452851 40 H 7.123160 8.896337 8.801253 9.049876 9.978454 41 H 4.920413 6.860894 6.532620 6.602170 7.519113 42 H 5.270172 6.508275 2.254859 3.352176 3.524762 43 H 4.698154 6.962341 3.828430 2.595862 2.698597 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173663 6.618689 6.149701 0.000000 10 N 15.666582 14.235636 13.682899 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401100 12 C 1.323149 2.200119 1.340192 7.188617 14.596823 13 C 3.609627 2.432543 1.452941 4.917441 12.381561 14 C 4.478424 2.869708 2.437498 3.778673 11.382390 15 C 4.911413 3.727332 3.281424 3.578163 10.927029 16 C 5.527362 4.202526 4.193520 3.978631 11.036914 17 C 6.102124 5.145407 5.122093 4.764371 11.226858 18 C 6.364688 5.814764 5.491841 5.028366 11.068460 19 C 5.632770 5.336991 4.737344 4.990417 11.295076 20 C 4.746507 4.253757 3.529219 4.469479 11.371301 21 C 5.770688 4.327785 3.756943 2.409088 9.955455 22 C 7.078460 5.392365 5.045570 1.301664 8.877458 23 C 9.190189 7.256635 7.183300 2.307281 7.767149 24 C 9.293495 7.566183 7.257043 1.377053 6.865390 25 C 10.618740 8.979334 8.586967 2.459685 5.389610 26 C 11.799523 10.040442 9.745695 3.737178 4.831680 27 C 13.031813 11.342226 10.983293 4.876906 3.509229 28 C 13.201967 11.689297 11.194515 5.074800 2.595171 29 C 12.166695 10.801092 10.209822 4.230079 3.509819 30 C 10.841219 9.427657 8.869375 2.846584 4.832466 31 C 14.559376 13.095140 12.565333 6.476606 1.159951 32 H 2.151121 2.100238 3.131388 8.555106 16.147429 33 H 2.151080 3.228110 2.128638 7.336155 14.520394 34 H 5.849517 4.196447 4.458598 4.075266 11.137765 35 H 7.394004 6.894891 6.575821 5.477477 10.799539 36 H 6.018215 4.873852 4.030770 2.576116 9.735325 37 H 10.051899 8.035400 8.076356 3.350222 7.729814 38 H 11.846279 9.955932 9.788956 4.091113 5.632962 39 H 13.943049 12.180168 11.882053 5.839027 3.491918 40 H 12.479742 11.274122 10.588549 4.862929 3.493085 41 H 10.062845 8.801994 8.150211 2.480908 5.648367 42 H 3.934184 3.308009 2.069212 4.966791 12.171108 43 H 4.155936 2.792364 2.085199 5.148998 12.511129 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612710 1.517837 0.000000 15 C 4.646109 4.114591 2.695600 1.577172 0.000000 16 C 5.023506 5.028188 3.891137 2.589679 1.476576 17 C 5.729975 5.714280 4.985019 3.826620 2.448590 18 C 6.294977 5.848154 5.306484 4.375992 2.812397 19 C 5.793000 4.945969 4.520628 3.905256 2.441833 20 C 4.866035 3.897342 3.187855 2.689582 1.467407 21 C 5.470624 4.786117 2.599127 1.467242 1.586395 22 C 6.606541 6.172163 3.887694 2.619524 2.679756 23 C 8.505420 8.404806 6.089219 4.792681 4.887777 24 C 8.791905 8.376171 6.050653 4.834763 4.713228 25 C 10.189386 9.647164 7.336231 6.189878 5.938296 26 C 11.280064 10.865388 8.500009 7.333255 7.179523 27 C 12.569750 12.058159 9.710951 8.584687 8.345116 28 C 12.873093 12.166517 9.906614 8.852502 8.463515 29 C 11.938595 11.099676 8.935357 7.939743 7.448285 30 C 10.575418 9.796396 7.606671 6.570279 6.119149 31 C 14.268189 13.502973 11.268650 10.247580 9.817551 32 H 1.080240 3.137377 4.463146 4.870843 5.412786 33 H 3.151287 1.079552 2.875822 4.062036 4.425332 34 H 5.110866 5.455496 4.160087 2.758307 2.217690 35 H 7.347050 6.895398 6.352689 5.385864 3.812645 36 H 5.942567 4.881513 2.756787 2.175435 2.211869 37 H 9.280283 9.329273 7.031052 5.733537 5.866028 38 H 11.216821 10.978811 8.584264 7.387188 7.378834 39 H 13.423966 12.994245 10.615642 9.476130 9.294962 40 H 12.359794 11.379318 9.330379 8.420099 7.827072 41 H 9.896440 8.990629 6.912716 5.949639 5.389529 42 H 4.146554 2.666688 1.086079 2.177712 2.915328 43 H 3.904361 3.175865 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639110 3.741087 4.073769 3.658354 2.644544 22 C 3.098226 4.146130 4.664298 4.598900 3.857676 23 C 4.748976 5.607433 6.339026 6.638834 6.124102 24 C 4.809722 5.543418 5.969991 6.148261 5.720220 25 C 6.041410 6.588679 6.822869 7.024663 6.759705 26 C 7.159048 7.707288 8.050778 8.348206 8.088502 27 C 8.344796 8.780555 8.989501 9.289096 9.132404 28 C 8.572081 8.888314 8.870233 9.091265 9.043643 29 C 7.673700 7.948097 7.781233 7.900290 7.884777 30 C 6.367137 6.747315 6.680965 6.776981 6.655174 31 C 9.927031 10.166259 10.062615 10.287529 10.315161 32 H 5.548459 6.176948 6.868099 6.524742 5.706270 33 H 5.513187 6.114098 6.002639 4.920021 3.921016 34 H 1.082050 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326650 36 H 3.477916 4.394923 4.392596 3.714911 2.709147 37 H 5.579774 6.383577 7.202160 7.607334 7.135662 38 H 7.262923 7.902148 8.425139 8.775522 8.434708 39 H 9.230549 9.676617 9.956397 10.306247 10.140970 40 H 8.130873 8.300503 7.946691 7.990574 8.072685 41 H 5.774345 6.113949 5.892724 5.864441 5.764065 42 H 4.309027 5.251015 5.278468 4.281194 2.974662 43 H 4.676384 5.872927 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093768 4.721083 3.028430 2.508349 1.400610 27 C 7.279624 5.973844 4.409674 3.779568 2.421903 28 C 7.451626 6.309442 5.209144 4.270242 2.794439 29 C 6.492812 5.521959 4.950444 3.765419 2.422056 30 C 5.133147 4.137123 3.768397 2.486305 1.400057 31 C 8.829809 7.727400 6.620239 5.705447 4.229659 32 H 6.295729 7.319563 9.048613 9.454138 10.879498 33 H 5.003233 6.456392 8.792687 8.603419 9.779702 34 H 2.953765 3.063573 4.300260 4.664159 5.988385 35 H 4.922224 5.323815 6.752780 6.298386 6.962077 36 H 1.085130 2.130202 4.480235 3.914006 4.953073 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288243 4.840332 2.737480 2.738094 2.162735 39 H 8.220310 6.865141 5.070787 4.653168 3.404471 40 H 6.953880 6.157739 5.889762 4.632817 3.404746 41 H 4.484852 3.744494 4.035263 2.679131 2.147663 42 H 2.758842 4.154228 6.486011 6.219168 7.372846 43 H 3.082747 4.119795 6.095440 6.159441 7.451227 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228262 13.598800 12.713544 11.341157 33 H 11.051031 12.175645 12.169956 11.034697 9.786597 34 H 6.961518 8.220277 8.621765 7.868320 6.543071 35 H 8.143634 8.961525 8.749672 7.669987 6.702674 36 H 6.254987 7.325201 7.327641 6.258572 4.970914 37 H 2.922603 4.252581 5.282384 5.303570 4.304190 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871439 3.392185 2.144501 1.083309 42 H 8.613337 9.735874 9.783614 8.717178 7.449123 43 H 8.517908 9.746575 10.031544 9.150175 7.832319 31 32 33 34 35 31 C 0.000000 32 H 15.006312 0.000000 33 H 13.458710 4.166948 0.000000 34 H 10.008224 5.504265 6.080789 0.000000 35 H 9.851630 7.882517 6.997053 4.191178 0.000000 36 H 8.645765 6.865465 4.864497 3.963291 5.177160 37 H 6.622014 9.745330 9.771028 5.005278 7.556371 38 H 4.582952 11.781799 11.257480 6.905988 8.587828 39 H 2.675669 14.045799 13.147914 9.025606 9.915754 40 H 2.676301 13.175478 11.220939 8.449484 7.757274 41 H 4.595918 10.706283 8.914826 6.106004 5.944722 42 H 11.092443 5.195672 2.573301 4.785175 6.271876 43 H 11.396462 4.810915 3.530598 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591373 2.279778 0.000000 39 H 8.313970 4.705983 2.453820 0.000000 40 H 6.590376 6.321160 4.956552 4.303159 0.000000 41 H 4.194451 4.776251 4.296245 4.955347 2.475365 42 H 2.491819 7.491424 8.824354 10.690016 8.997369 43 H 3.227434 6.971386 8.518667 10.596892 9.608847 41 42 43 41 H 0.000000 42 H 6.657398 0.000000 43 H 7.234809 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258435 0.0643666 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8538755592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8197281223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000003 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2638 624. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2497 1745. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001422 -0.000000196 -0.000000092 2 9 -0.000000219 -0.000001637 0.000000019 3 9 -0.000001284 0.000001043 0.000000156 4 8 0.000000969 0.000000499 -0.000000067 5 1 0.000001188 0.000000796 -0.000000135 6 7 -0.000000006 0.000002028 0.000000027 7 7 0.000000823 0.000001377 0.000000039 8 7 0.000000317 0.000001672 -0.000000065 9 7 0.000000054 -0.000000063 0.000000054 10 7 -0.000000987 -0.000001948 0.000000126 11 6 0.000000848 0.000001761 -0.000000096 12 6 -0.000000278 0.000002155 -0.000000095 13 6 0.000000263 0.000001651 -0.000000072 14 6 0.000000721 0.000001280 -0.000000006 15 6 -0.000000409 0.000000074 0.000000015 16 6 0.000000084 -0.000000590 -0.000000001 17 6 -0.000000627 -0.000000915 0.000000042 18 6 -0.000001365 -0.000000860 0.000000020 19 6 -0.000001351 -0.000000274 0.000000228 20 6 -0.000000863 0.000000590 0.000000075 21 6 -0.000000033 0.000000566 0.000000005 22 6 0.000000303 0.000000039 -0.000000152 23 6 0.000000985 -0.000000707 -0.000000070 24 6 0.000000579 -0.000000678 -0.000000026 25 6 0.000000150 -0.000000957 -0.000000045 26 6 0.000000580 -0.000001256 0.000000039 27 6 0.000000298 -0.000001645 -0.000000125 28 6 -0.000000430 -0.000001328 0.000000129 29 6 -0.000000842 -0.000001109 0.000000029 30 6 -0.000000588 -0.000000641 0.000000091 31 6 -0.000000759 -0.000001769 -0.000000038 32 1 0.000001061 0.000001441 -0.000000067 33 1 -0.000000710 0.000002367 0.000000025 34 1 0.000000605 -0.000000640 -0.000000035 35 1 -0.000001675 -0.000001344 0.000000145 36 1 -0.000000374 0.000000893 -0.000000005 37 1 0.000001681 -0.000001038 -0.000000145 38 1 0.000001214 -0.000001263 -0.000000118 39 1 0.000000674 -0.000001782 -0.000000071 40 1 -0.000001443 -0.000001018 0.000000150 41 1 -0.000000909 -0.000000548 0.000000134 42 1 -0.000000279 0.000001906 0.000000019 43 1 0.000000612 0.000002067 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000066 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 56 DE= 2.46D-11 DEPred=-2.76D-11 R=-8.89D-01 Trust test=-8.89D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00182 0.00281 0.00985 0.01078 Eigenvalues --- 0.01210 0.01472 0.01507 0.01576 0.01798 Eigenvalues --- 0.01875 0.01890 0.01964 0.02028 0.02097 Eigenvalues --- 0.02099 0.02146 0.02152 0.02159 0.02189 Eigenvalues --- 0.02199 0.02212 0.02225 0.02246 0.02384 Eigenvalues --- 0.02451 0.02463 0.02529 0.02550 0.02648 Eigenvalues --- 0.02827 0.03377 0.04801 0.05267 0.05302 Eigenvalues --- 0.05507 0.05835 0.06566 0.06779 0.07011 Eigenvalues --- 0.07665 0.08314 0.09119 0.10110 0.12185 Eigenvalues --- 0.12992 0.15153 0.15840 0.15961 0.15987 Eigenvalues --- 0.15996 0.16002 0.16007 0.16022 0.16137 Eigenvalues --- 0.16645 0.17696 0.18622 0.20392 0.20993 Eigenvalues --- 0.22006 0.22486 0.22811 0.22985 0.23889 Eigenvalues --- 0.23968 0.24257 0.24528 0.24629 0.24977 Eigenvalues --- 0.25010 0.25467 0.25849 0.26075 0.27835 Eigenvalues --- 0.29029 0.30092 0.30605 0.31184 0.32374 Eigenvalues --- 0.32509 0.33295 0.34392 0.34799 0.34992 Eigenvalues --- 0.35100 0.35151 0.35264 0.35369 0.35414 Eigenvalues --- 0.35445 0.35539 0.35641 0.35727 0.35809 Eigenvalues --- 0.35987 0.36108 0.36429 0.40299 0.41425 Eigenvalues --- 0.42030 0.42555 0.44122 0.45824 0.46579 Eigenvalues --- 0.46672 0.47862 0.48511 0.48848 0.49795 Eigenvalues --- 0.50879 0.51264 0.52034 0.52656 0.53636 Eigenvalues --- 0.55413 0.56612 0.57367 0.58114 0.61261 Eigenvalues --- 0.64395 0.67297 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-9.79033216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39445 0.60555 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 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 -0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.931564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726281 5.241548 7.313093 2 9 0 -1.081853 8.017235 3.886894 3 9 0 3.941681 9.708338 4.064327 4 8 0 3.113902 5.632912 4.849572 5 1 0 3.282464 5.418425 3.910375 6 7 0 5.207431 7.486106 0.927551 7 7 0 4.350337 6.048706 2.434512 8 7 0 4.957699 7.084132 3.062203 9 7 0 2.066890 7.504831 8.473769 10 7 0 -0.539544 9.410702 15.374350 11 6 0 4.524202 6.338778 1.157608 12 6 0 5.457654 7.928333 2.149249 13 6 0 4.960714 7.154500 4.513436 14 6 0 3.562378 6.916834 5.053807 15 6 0 2.450022 8.030573 4.955229 16 6 0 1.092105 7.559633 4.616769 17 6 0 0.152607 8.435606 4.211302 18 6 0 0.395088 9.854223 4.354291 19 6 0 1.684767 10.264456 4.333379 20 6 0 2.693084 9.394718 4.472204 21 6 0 3.118976 7.538260 6.306812 22 6 0 2.337702 6.872019 7.368989 23 6 0 1.066178 5.465764 8.879141 24 6 0 1.345616 6.720372 9.345927 25 6 0 0.942367 7.281869 10.649955 26 6 0 0.409158 6.470516 11.659461 27 6 0 0.024278 7.012883 12.874899 28 6 0 0.175006 8.386313 13.099496 29 6 0 0.713232 9.206760 12.102075 30 6 0 1.092504 8.653113 10.889352 31 6 0 -0.220080 8.952822 14.357603 32 1 0 4.145201 5.699421 0.373708 33 1 0 5.983092 8.833378 2.414277 34 1 0 0.855988 6.507998 4.712386 35 1 0 -0.443537 10.491755 4.629420 36 1 0 3.764699 8.310612 6.711807 37 1 0 0.507959 4.673832 9.356472 38 1 0 0.300771 5.402558 11.506675 39 1 0 -0.386273 6.377456 13.651150 40 1 0 0.830623 10.269938 12.278224 41 1 0 1.509684 9.282278 10.112390 42 1 0 5.360193 8.120776 4.807199 43 1 0 5.603752 6.364717 4.909665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227705 0.000000 3 F 5.951025 5.303509 0.000000 4 O 2.854399 4.920987 4.232130 0.000000 5 H 3.745862 5.079530 4.342997 0.978013 0.000000 6 N 7.611281 6.971005 4.047196 4.816580 4.108290 7 N 5.598011 5.957618 4.026934 2.744844 1.927635 8 N 5.648650 6.166602 2.987139 2.949630 2.510058 9 N 2.566249 5.587178 5.273847 4.211308 5.162875 10 N 9.354126 11.584364 12.169083 11.763941 12.726694 11 C 6.849984 6.457095 4.488014 4.014697 3.157007 12 C 6.914278 6.767013 3.022269 4.248985 3.759342 13 C 4.686046 6.135917 2.786075 2.416388 2.488808 14 C 3.358900 4.913395 2.985873 1.375245 1.905523 15 C 3.723169 3.689940 2.415295 2.490116 2.933939 16 C 3.611906 2.338421 3.611399 2.802519 3.143475 17 C 4.722242 1.343193 3.999816 4.126955 4.357745 18 C 5.639447 2.402986 3.561416 5.045466 5.311338 19 C 5.840379 3.592150 2.339940 4.874432 5.120116 20 C 5.123884 4.060813 1.350450 3.804035 4.058808 21 C 2.868290 4.871590 3.227200 2.398734 3.203645 22 C 1.742240 5.012969 4.640931 2.912960 3.868788 23 C 1.714210 6.003880 7.032097 4.523111 5.440846 24 C 2.542487 6.113551 6.600212 4.952435 5.915377 25 C 3.988995 7.097692 7.632440 6.409296 7.373630 26 C 4.704900 8.064009 8.980438 7.375080 8.331333 27 C 6.080142 9.111338 10.011878 8.709533 9.670614 28 C 6.765979 9.305265 9.877747 9.180391 10.144191 29 C 6.299486 8.492732 8.676396 8.434121 9.383836 30 C 4.982979 7.359796 7.470762 7.048873 7.997828 31 C 8.196767 10.547688 11.128459 10.608482 11.571705 32 H 7.363144 6.710949 5.452844 4.593622 3.651204 33 H 7.417553 7.262792 2.766871 4.940233 4.603652 34 H 3.020758 2.591228 4.492623 2.425443 2.778161 35 H 6.282905 2.661211 4.490347 6.025961 6.335519 36 H 3.733075 5.617407 2.999018 3.325889 4.055283 37 H 2.445814 6.604705 8.071152 5.293668 6.157294 38 H 4.432170 8.173692 9.337264 7.230752 8.160546 39 H 6.776735 9.925392 11.033274 9.501229 10.452850 40 H 7.123162 8.896440 8.801260 9.049875 9.978457 41 H 4.920415 6.860992 6.532626 6.602170 7.519116 42 H 5.270178 6.508275 2.254858 3.352176 3.524763 43 H 4.698165 6.962340 3.828429 2.595862 2.698597 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173662 6.618689 6.149700 0.000000 10 N 15.666582 14.235637 13.682893 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401104 12 C 1.323149 2.200119 1.340192 7.188615 14.596818 13 C 3.609627 2.432543 1.452941 4.917437 12.381548 14 C 4.478422 2.869709 2.437498 3.778672 11.382388 15 C 4.911409 3.727332 3.281423 3.578172 10.927047 16 C 5.527354 4.202525 4.193517 3.978650 11.036951 17 C 6.102116 5.145407 5.122091 4.764394 11.226911 18 C 6.364682 5.814767 5.491841 5.028385 11.068511 19 C 5.632766 5.336994 4.737344 4.990429 11.295109 20 C 4.746504 4.253759 3.529219 4.469487 11.371321 21 C 5.770686 4.327786 3.756943 2.409088 9.955453 22 C 7.078458 5.392365 5.045570 1.301664 8.877458 23 C 9.190187 7.256636 7.183301 2.307281 7.767150 24 C 9.293494 7.566184 7.257042 1.377053 6.865390 25 C 10.618740 8.979335 8.586965 2.459685 5.389610 26 C 11.799523 10.040443 9.745696 3.737181 4.831680 27 C 13.031813 11.342226 10.983293 4.876907 3.509229 28 C 13.201967 11.689298 11.194511 5.074800 2.595171 29 C 12.166694 10.801092 10.209815 4.230077 3.509819 30 C 10.841219 9.427658 8.869368 2.846581 4.832466 31 C 14.559376 13.095140 12.565327 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147437 33 H 2.151080 3.228111 2.128638 7.336151 14.520385 34 H 5.849507 4.196443 4.458595 4.075286 11.137804 35 H 7.393999 6.894893 6.575821 5.477497 10.799602 36 H 6.018214 4.873853 4.030770 2.576111 9.735315 37 H 10.051897 8.035401 8.076358 3.350222 7.729816 38 H 11.846280 9.955934 9.788961 4.091118 5.632962 39 H 13.943049 12.180169 11.882055 5.839029 3.491919 40 H 12.479741 11.274123 10.588538 4.862926 3.493084 41 H 10.062845 8.801994 8.150202 2.480902 5.648367 42 H 3.934185 3.308009 2.069213 4.966787 12.171092 43 H 4.155937 2.792363 2.085199 5.148989 12.511105 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612708 1.517837 0.000000 15 C 4.646108 4.114587 2.695600 1.577171 0.000000 16 C 5.023501 5.028181 3.891136 2.589680 1.476576 17 C 5.729971 5.714273 4.985019 3.826621 2.448590 18 C 6.294976 5.848148 5.306484 4.375992 2.812398 19 C 5.793001 4.945965 4.520628 3.905255 2.441833 20 C 4.866036 3.897338 3.187855 2.689581 1.467407 21 C 5.470624 4.786116 2.599128 1.467242 1.586395 22 C 6.606541 6.172162 3.887694 2.619524 2.679757 23 C 8.505419 8.404805 6.089221 4.792682 4.887776 24 C 8.791905 8.376169 6.050651 4.834763 4.713234 25 C 10.189388 9.647162 7.336225 6.189878 5.938307 26 C 11.280065 10.865389 8.500010 7.333257 7.179529 27 C 12.569751 12.058159 9.710948 8.584687 8.345125 28 C 12.873096 12.166512 9.906603 8.852501 8.463530 29 C 11.938599 11.099669 8.935340 7.939740 7.448306 30 C 10.575422 9.796389 7.606655 6.570276 6.119169 31 C 14.268192 13.502968 11.268638 10.247578 9.817567 32 H 1.080240 3.137377 4.463146 4.870842 5.412784 33 H 3.151287 1.079551 2.875823 4.062034 4.425327 34 H 5.110859 5.455488 4.160087 2.758308 2.217691 35 H 7.347049 6.895393 6.352689 5.385864 3.812644 36 H 5.942567 4.881513 2.756788 2.175435 2.211869 37 H 9.280281 9.329272 7.031055 5.733538 5.866026 38 H 11.216820 10.978815 8.584273 7.387192 7.378833 39 H 13.423966 12.994246 10.615643 9.476132 9.294967 40 H 12.359799 11.379308 9.330355 8.420094 7.827098 41 H 9.896446 8.990620 6.912693 5.949634 5.389556 42 H 4.146554 2.666688 1.086079 2.177712 2.915329 43 H 3.904361 3.175867 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639111 3.741088 4.073768 3.658352 2.644543 22 C 3.098231 4.146135 4.664299 4.598900 3.857676 23 C 4.748976 5.607432 6.339022 6.638829 6.124100 24 C 4.809737 5.543436 5.970005 6.148268 5.720226 25 C 6.041433 6.588709 6.822895 7.024679 6.759715 26 C 7.159057 7.707300 8.050787 8.348212 8.088507 27 C 8.344813 8.780577 8.989520 9.289108 9.132412 28 C 8.572114 8.888360 8.870277 9.091293 9.043659 29 C 7.673746 7.948162 7.781296 7.900331 7.884800 30 C 6.367182 6.747376 6.681024 6.777019 6.655196 31 C 9.927067 10.166309 10.062663 10.287560 10.315179 32 H 5.548455 6.176944 6.868098 6.524744 5.706271 33 H 5.513180 6.114089 6.002630 4.920014 3.921010 34 H 1.082049 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477917 4.394924 4.392595 3.714908 2.709144 37 H 5.579772 6.383572 7.202153 7.607327 7.135658 38 H 7.262918 7.902139 8.425129 8.775515 8.434707 39 H 9.230557 9.676627 9.956406 10.306252 10.140975 40 H 8.130929 8.300585 7.946774 7.990629 8.072715 41 H 5.774403 6.114030 5.892805 5.864495 5.764094 42 H 4.309027 5.251015 5.278469 4.281194 2.974663 43 H 4.676384 5.872927 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028429 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451625 6.309442 5.209145 4.270242 2.794439 29 C 6.492808 5.521958 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829808 7.727400 6.620240 5.705447 4.229659 32 H 6.295729 7.319563 9.048611 9.454139 10.879501 33 H 5.003231 6.456390 8.792687 8.603416 9.779698 34 H 2.953769 3.063581 4.300264 4.664176 5.988411 35 H 4.922223 5.323816 6.752774 6.298400 6.962107 36 H 1.085130 2.130201 4.480236 3.914003 4.953068 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288248 4.840335 2.737476 2.738094 2.162735 39 H 8.220312 6.865143 5.070786 4.653168 3.404471 40 H 6.953875 6.157737 5.889765 4.632817 3.404746 41 H 4.484846 3.744491 4.035267 2.679132 2.147664 42 H 2.758844 4.154228 6.486013 6.219166 7.372839 43 H 3.082748 4.119795 6.095444 6.159435 7.451215 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228264 13.598806 12.713553 11.341165 33 H 11.051031 12.175643 12.169948 11.034684 9.786585 34 H 6.961530 8.220296 8.621799 7.868366 6.543116 35 H 8.143643 8.961547 8.749724 7.670065 6.702744 36 H 6.254989 7.325200 7.327633 6.258555 4.970897 37 H 2.922600 4.252580 5.282387 5.303575 4.304195 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735872 9.783602 8.717157 7.449104 43 H 8.517907 9.746569 10.031524 9.150144 7.832290 31 32 33 34 35 31 C 0.000000 32 H 15.006319 0.000000 33 H 13.458702 4.166948 0.000000 34 H 10.008261 5.504257 6.080781 0.000000 35 H 9.851689 7.882517 6.997045 4.191178 0.000000 36 H 8.645756 6.865464 4.864495 3.963294 5.177158 37 H 6.622017 9.745328 9.771027 5.005279 7.556361 38 H 4.582952 11.781796 11.257486 6.905984 8.587814 39 H 2.675669 14.045799 13.147916 9.025616 9.915763 40 H 2.676301 13.175491 11.220922 8.449540 7.757376 41 H 4.595917 10.706295 8.914810 6.106062 5.944819 42 H 11.092429 5.195672 2.573301 4.785175 6.271877 43 H 11.396440 4.810914 3.530601 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591383 2.279768 0.000000 39 H 8.313973 4.705980 2.453819 0.000000 40 H 6.590353 6.321166 4.956552 4.303159 0.000000 41 H 4.194424 4.776258 4.296245 4.955347 2.475365 42 H 2.491821 7.491427 8.824366 10.690019 8.997339 43 H 3.227436 6.971391 8.518679 10.596892 9.608807 41 42 43 41 H 0.000000 42 H 6.657369 0.000000 43 H 7.234770 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258427 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8533909140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8192434896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000004 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1993. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3271 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001345 -0.000000313 -0.000000088 2 9 -0.000000053 -0.000001625 0.000000070 3 9 -0.000001349 0.000001052 0.000000182 4 8 0.000001067 0.000000538 -0.000000132 5 1 0.000001199 0.000000823 -0.000000058 6 7 0.000000072 0.000002071 -0.000000043 7 7 0.000000909 0.000001553 -0.000000035 8 7 0.000000279 0.000001693 -0.000000138 9 7 -0.000000047 -0.000000056 0.000000123 10 7 -0.000001067 -0.000001884 0.000000233 11 6 0.000000661 0.000001559 -0.000000009 12 6 -0.000000253 0.000002097 0.000000124 13 6 0.000000285 0.000001690 -0.000000138 14 6 0.000000459 0.000000865 -0.000000059 15 6 -0.000000057 0.000000489 -0.000000024 16 6 -0.000000096 -0.000000524 -0.000000031 17 6 -0.000000841 -0.000000970 -0.000000013 18 6 -0.000001099 -0.000000860 0.000000106 19 6 -0.000001240 -0.000000462 0.000000209 20 6 -0.000001185 0.000000768 -0.000000050 21 6 0.000000093 0.000000580 0.000000039 22 6 0.000000338 -0.000000020 -0.000000094 23 6 0.000001212 -0.000000637 -0.000000094 24 6 0.000000476 -0.000000678 -0.000000058 25 6 0.000000213 -0.000000846 -0.000000086 26 6 0.000000633 -0.000001227 -0.000000008 27 6 0.000000362 -0.000001355 0.000000055 28 6 -0.000000499 -0.000001407 0.000000206 29 6 -0.000000991 -0.000001162 0.000000141 30 6 -0.000000610 -0.000000783 0.000000074 31 6 -0.000000618 -0.000001919 -0.000000341 32 1 0.000001037 0.000001446 -0.000000119 33 1 -0.000000685 0.000002373 0.000000042 34 1 0.000000588 -0.000000754 -0.000000034 35 1 -0.000001711 -0.000001321 0.000000161 36 1 -0.000000387 0.000000924 0.000000039 37 1 0.000001678 -0.000001037 -0.000000158 38 1 0.000001294 -0.000001315 -0.000000094 39 1 0.000000757 -0.000001781 -0.000000082 40 1 -0.000001543 -0.000001022 0.000000103 41 1 -0.000000989 -0.000000531 0.000000081 42 1 -0.000000289 0.000001921 0.000000040 43 1 0.000000653 0.000002047 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000079 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 57 DE= -3.55D-11 DEPred=-3.93D-11 R= 9.02D-01 Trust test= 9.02D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00256 0.00328 0.00914 0.01077 Eigenvalues --- 0.01205 0.01426 0.01497 0.01570 0.01797 Eigenvalues --- 0.01878 0.01891 0.01949 0.02017 0.02090 Eigenvalues --- 0.02098 0.02109 0.02151 0.02159 0.02189 Eigenvalues --- 0.02195 0.02212 0.02222 0.02245 0.02356 Eigenvalues --- 0.02459 0.02481 0.02524 0.02549 0.02645 Eigenvalues --- 0.02818 0.03384 0.04283 0.05279 0.05307 Eigenvalues --- 0.05498 0.05802 0.06558 0.06720 0.06993 Eigenvalues --- 0.07548 0.08311 0.09070 0.10109 0.12198 Eigenvalues --- 0.12981 0.14881 0.15808 0.15896 0.15961 Eigenvalues --- 0.15994 0.15999 0.16005 0.16022 0.16134 Eigenvalues --- 0.16636 0.17630 0.18585 0.20386 0.20994 Eigenvalues --- 0.21999 0.22288 0.22815 0.22974 0.23882 Eigenvalues --- 0.23953 0.24242 0.24415 0.24601 0.24952 Eigenvalues --- 0.25008 0.25474 0.25808 0.26073 0.27638 Eigenvalues --- 0.29017 0.29741 0.30487 0.31234 0.32440 Eigenvalues --- 0.32551 0.33286 0.34277 0.34776 0.34992 Eigenvalues --- 0.35041 0.35151 0.35250 0.35367 0.35415 Eigenvalues --- 0.35446 0.35499 0.35628 0.35729 0.35805 Eigenvalues --- 0.35988 0.36074 0.36476 0.40258 0.41008 Eigenvalues --- 0.42024 0.42556 0.44245 0.45808 0.46208 Eigenvalues --- 0.46663 0.47847 0.48495 0.48640 0.49773 Eigenvalues --- 0.50353 0.51197 0.52006 0.52606 0.53596 Eigenvalues --- 0.55140 0.56605 0.57386 0.58061 0.61294 Eigenvalues --- 0.64415 0.67238 1.28431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.17328086D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48054 0.51946 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 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-0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000015 0.000004 NO Predicted change in Energy=-2.191370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726289 5.241544 7.313096 2 9 0 -1.081848 8.017253 3.886897 3 9 0 3.941694 9.708336 4.064336 4 8 0 3.113896 5.632912 4.849570 5 1 0 3.282458 5.418424 3.910373 6 7 0 5.207420 7.486104 0.927549 7 7 0 4.350335 6.048699 2.434511 8 7 0 4.957696 7.084127 3.062201 9 7 0 2.066889 7.504831 8.473768 10 7 0 -0.539554 9.410701 15.374346 11 6 0 4.524194 6.338774 1.157606 12 6 0 5.457645 7.928330 2.149247 13 6 0 4.960714 7.154493 4.513434 14 6 0 3.562378 6.916831 5.053807 15 6 0 2.450027 8.030577 4.955233 16 6 0 1.092108 7.559643 4.616774 17 6 0 0.152613 8.435620 4.211305 18 6 0 0.395101 9.854236 4.354292 19 6 0 1.684782 10.264464 4.333381 20 6 0 2.693095 9.394721 4.472209 21 6 0 3.118981 7.538257 6.306814 22 6 0 2.337704 6.872018 7.368990 23 6 0 1.066184 5.465761 8.879143 24 6 0 1.345617 6.720370 9.345928 25 6 0 0.942365 7.281868 10.649954 26 6 0 0.409178 6.470510 11.659468 27 6 0 0.024296 7.012877 12.874906 28 6 0 0.174999 8.386312 13.099494 29 6 0 0.713204 9.206763 12.102064 30 6 0 1.092479 8.653116 10.889342 31 6 0 -0.220089 8.952820 14.357599 32 1 0 4.145192 5.699417 0.373706 33 1 0 5.983082 8.833376 2.414274 34 1 0 0.855985 6.508009 4.712393 35 1 0 -0.443522 10.491772 4.629417 36 1 0 3.764708 8.310605 6.711809 37 1 0 0.507967 4.673828 9.356475 38 1 0 0.300812 5.402550 11.506689 39 1 0 -0.386238 6.377447 13.651163 40 1 0 0.830576 10.269944 12.278206 41 1 0 1.509643 9.282284 10.112374 42 1 0 5.360198 8.120766 4.807197 43 1 0 5.603749 6.364706 4.909660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227718 0.000000 3 F 5.951025 5.303511 0.000000 4 O 2.854398 4.920985 4.232130 0.000000 5 H 3.745862 5.079531 4.342998 0.978013 0.000000 6 N 7.611277 6.970994 4.047198 4.816577 4.108286 7 N 5.598010 5.957621 4.026941 2.744844 1.927635 8 N 5.648647 6.166599 2.987140 2.949629 2.510056 9 N 2.566249 5.587173 5.273843 4.211308 5.162875 10 N 9.354125 11.584354 12.169079 11.763941 12.726694 11 C 6.849982 6.457092 4.488021 4.014695 3.157004 12 C 6.914274 6.767002 3.022266 4.248983 3.759339 13 C 4.686042 6.135916 2.786073 2.416388 2.488806 14 C 3.358899 4.913395 2.985872 1.375245 1.905523 15 C 3.723173 3.689940 2.415294 2.490117 2.933942 16 C 3.611914 2.338421 3.611400 2.802519 3.143478 17 C 4.722254 1.343193 3.999818 4.126954 4.357747 18 C 5.639460 2.402986 3.561416 5.045465 5.311339 19 C 5.840390 3.592150 2.339940 4.874432 5.120117 20 C 5.123888 4.060813 1.350450 3.804035 4.058810 21 C 2.868290 4.871591 3.227198 2.398734 3.203646 22 C 1.742240 5.012971 4.640928 2.912960 3.868789 23 C 1.714210 6.003888 7.032096 4.523110 5.440845 24 C 2.542487 6.113551 6.600209 4.952435 5.915376 25 C 3.988995 7.097688 7.632436 6.409295 7.373630 26 C 4.704900 8.064021 8.980435 7.375079 8.331333 27 C 6.080142 9.111346 10.011875 8.709532 9.670613 28 C 6.765978 9.305257 9.877743 9.180390 10.144191 29 C 6.299485 8.492709 8.676392 8.434121 9.383836 30 C 4.982979 7.359773 7.470758 7.048873 7.997828 31 C 8.196767 10.547678 11.128455 10.608481 11.571704 32 H 7.363143 6.710948 5.452852 4.593620 3.651202 33 H 7.417547 7.262776 2.766861 4.940229 4.603648 34 H 3.020764 2.591228 4.492624 2.425442 2.778165 35 H 6.282922 2.661210 4.490347 6.025962 6.335520 36 H 3.733074 5.617410 2.999014 3.325888 4.055283 37 H 2.445814 6.604717 8.071151 5.293666 6.157293 38 H 4.432169 8.173717 9.337260 7.230750 8.160545 39 H 6.776735 9.925408 11.033271 9.501227 10.452849 40 H 7.123161 8.896406 8.801257 9.049876 9.978457 41 H 4.920414 6.860954 6.532623 6.602171 7.519116 42 H 5.270175 6.508274 2.254855 3.352176 3.524762 43 H 4.698159 6.962339 3.828427 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618691 6.149701 0.000000 10 N 15.666580 14.235639 13.682895 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401103 12 C 1.323149 2.200119 1.340192 7.188613 14.596817 13 C 3.609627 2.432542 1.452941 4.917439 12.381552 14 C 4.478420 2.869711 2.437498 3.778673 11.382388 15 C 4.911406 3.727338 3.281424 3.578169 10.927042 16 C 5.527349 4.202531 4.193517 3.978644 11.036942 17 C 6.102106 5.145411 5.122089 4.764390 11.226904 18 C 6.364670 5.814769 5.491837 5.028386 11.068509 19 C 5.632757 5.336998 4.737342 4.990429 11.295109 20 C 4.746500 4.253765 3.529219 4.469484 11.371318 21 C 5.770684 4.327788 3.756943 2.409088 9.955454 22 C 7.078455 5.392367 5.045570 1.301664 8.877458 23 C 9.190184 7.256635 7.183299 2.307281 7.767149 24 C 9.293491 7.566185 7.257042 1.377053 6.865390 25 C 10.618737 8.979336 8.586966 2.459685 5.389610 26 C 11.799519 10.040442 9.745693 3.737179 4.831680 27 C 13.031809 11.342226 10.983291 4.876906 3.509229 28 C 13.201965 11.689299 11.194513 5.074800 2.595171 29 C 12.166693 10.801096 10.209820 4.230078 3.509818 30 C 10.841217 9.427661 8.869373 2.846583 4.832465 31 C 14.559374 13.095142 12.565329 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555107 16.147435 33 H 2.151080 3.228110 2.128638 7.336148 14.520384 34 H 5.849504 4.196450 4.458596 4.075277 11.137791 35 H 7.393985 6.894895 6.575818 5.477501 10.799603 36 H 6.018213 4.873854 4.030770 2.576114 9.735319 37 H 10.051893 8.035400 8.076355 3.350222 7.729814 38 H 11.846274 9.955931 9.788955 4.091115 5.632962 39 H 13.943045 12.180168 11.882051 5.839028 3.491918 40 H 12.479741 11.274127 10.588546 4.862928 3.493084 41 H 10.062844 8.801999 8.150209 2.480906 5.648367 42 H 3.934185 3.308009 2.069213 4.966790 12.171098 43 H 4.155939 2.792359 2.085199 5.148993 12.511111 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612705 1.517837 0.000000 15 C 4.646110 4.114582 2.695600 1.577172 0.000000 16 C 5.023503 5.028175 3.891136 2.589680 1.476576 17 C 5.729970 5.714262 4.985018 3.826621 2.448591 18 C 6.294972 5.848135 5.306483 4.375993 2.812398 19 C 5.792999 4.945954 4.520627 3.905256 2.441833 20 C 4.866038 3.897331 3.187855 2.689581 1.467407 21 C 5.470624 4.786113 2.599128 1.467242 1.586395 22 C 6.606540 6.172159 3.887695 2.619524 2.679757 23 C 8.505417 8.404802 6.089220 4.792681 4.887778 24 C 8.791904 8.376166 6.050652 4.834762 4.713233 25 C 10.189386 9.647160 7.336227 6.189877 5.938304 26 C 11.280063 10.865384 8.500007 7.333255 7.179529 27 C 12.569750 12.058155 9.710947 8.584686 8.345124 28 C 12.873095 12.166511 9.906607 8.852501 8.463526 29 C 11.938599 11.099670 8.935349 7.939742 7.448299 30 C 10.575421 9.796390 7.606663 6.570279 6.119162 31 C 14.268191 13.502967 11.268642 10.247578 9.817563 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151287 1.079551 2.875823 4.062030 4.425318 34 H 5.110862 5.455484 4.160087 2.758308 2.217691 35 H 7.347045 6.895379 6.352689 5.385866 3.812645 36 H 5.942567 4.881511 2.756788 2.175434 2.211869 37 H 9.280279 9.329268 7.031053 5.733537 5.866029 38 H 11.216817 10.978808 8.584265 7.387188 7.378836 39 H 13.423964 12.994241 10.615639 9.476130 9.294968 40 H 12.359800 11.379312 9.330368 8.420098 7.827089 41 H 9.896446 8.990624 6.912707 5.949638 5.389545 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904359 3.175870 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388957 1.353514 0.000000 20 C 2.439584 2.728002 2.346451 1.338813 0.000000 21 C 2.639111 3.741090 4.073772 3.658355 2.644543 22 C 3.098230 4.146136 4.664304 4.598904 3.857677 23 C 4.748979 5.607440 6.339033 6.638838 6.124103 24 C 4.809734 5.543437 5.970010 6.148272 5.720225 25 C 6.041427 6.588707 6.822898 7.024682 6.759714 26 C 7.159060 7.707309 8.050801 8.348221 8.088509 27 C 8.344813 8.780583 8.989531 9.289116 9.132413 28 C 8.572106 8.888354 8.870276 9.091294 9.043657 29 C 7.673730 7.948145 7.781284 7.900324 7.884794 30 C 6.367166 6.747358 6.681011 6.777012 6.655190 31 C 9.927058 10.166302 10.062662 10.287560 10.315176 32 H 5.548458 6.176945 6.868097 6.524745 5.706276 33 H 5.513169 6.114073 6.002612 4.919996 3.920997 34 H 1.082050 2.112228 3.396747 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477917 4.394926 4.392600 3.714912 2.709145 37 H 5.579777 6.383583 7.202166 7.607337 7.135662 38 H 7.262928 7.902158 8.425152 8.775530 8.434711 39 H 9.230562 9.676640 9.956423 10.306264 10.140978 40 H 8.130908 8.300559 7.946752 7.990616 8.072706 41 H 5.774379 6.113999 5.892779 5.864479 5.764084 42 H 4.309027 5.251015 5.278468 4.281194 2.974662 43 H 4.676383 5.872926 6.294066 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721083 3.028429 2.508349 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209144 4.270242 2.794439 29 C 6.492811 5.521959 4.950445 3.765419 2.422056 30 C 5.133146 4.137122 3.768398 2.486305 1.400057 31 C 8.829809 7.727400 6.620239 5.705447 4.229659 32 H 6.295729 7.319562 9.048610 9.454138 10.879500 33 H 5.003226 6.456385 8.792682 8.603412 9.779695 34 H 2.953766 3.063576 4.300264 4.664169 5.988401 35 H 4.922229 5.323824 6.752790 6.298409 6.962114 36 H 1.085130 2.130202 4.480235 3.914004 4.953070 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288245 4.840333 2.737478 2.738094 2.162735 39 H 8.220310 6.865141 5.070786 4.653168 3.404470 40 H 6.953879 6.157738 5.889763 4.632817 3.404746 41 H 4.484851 3.744493 4.035265 2.679132 2.147664 42 H 2.758844 4.154229 6.486012 6.219167 7.372842 43 H 3.082748 4.119795 6.095440 6.159436 7.451218 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913052 13.228263 13.598805 12.713551 11.341164 33 H 11.051025 12.175638 12.169947 11.034686 9.786587 34 H 6.961529 8.220292 8.621787 7.868347 6.543097 35 H 8.143664 8.961565 8.749727 7.670053 6.702732 36 H 6.254987 7.325199 7.327636 6.258564 4.970906 37 H 2.922602 4.252580 5.282385 5.303572 4.304192 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613336 9.735871 9.783607 8.717168 7.449115 43 H 8.517902 9.746566 10.031529 9.150157 7.832303 31 32 33 34 35 31 C 0.000000 32 H 15.006318 0.000000 33 H 13.458700 4.166948 0.000000 34 H 10.008248 5.504263 6.080774 0.000000 35 H 9.851691 7.882515 6.997026 4.191179 0.000000 36 H 8.645759 6.865466 4.864492 3.963292 5.177166 37 H 6.622015 9.745326 9.771023 5.005280 7.556380 38 H 4.582952 11.781795 11.257476 6.905991 8.587845 39 H 2.675669 14.045798 13.147908 9.025617 9.915788 40 H 2.676301 13.175489 11.220927 8.449516 7.757351 41 H 4.595917 10.706293 8.914815 6.106035 5.944790 42 H 11.092434 5.195673 2.573301 4.785175 6.271877 43 H 11.396446 4.810912 3.530606 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591376 2.279774 0.000000 39 H 8.313969 4.705982 2.453820 0.000000 40 H 6.590365 6.321163 4.956552 4.303159 0.000000 41 H 4.194439 4.776254 4.296245 4.955347 2.475365 42 H 2.491821 7.491425 8.824357 10.690015 8.997356 43 H 3.227435 6.971386 8.518666 10.596885 9.608826 41 42 43 41 H 0.000000 42 H 6.657387 0.000000 43 H 7.234791 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258429 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8534417609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8192943340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000013 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3026 899. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2430 2003. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001313 -0.000000189 -0.000000130 2 9 -0.000000334 -0.000001698 -0.000000001 3 9 -0.000001133 0.000001193 0.000000105 4 8 0.000001087 0.000000588 -0.000000041 5 1 0.000001221 0.000000781 -0.000000158 6 7 0.000000027 0.000001971 0.000000020 7 7 0.000000786 0.000001412 -0.000000071 8 7 0.000000300 0.000001746 -0.000000027 9 7 0.000000130 -0.000000191 -0.000000074 10 7 -0.000000992 -0.000001980 0.000000061 11 6 0.000000775 0.000001680 -0.000000114 12 6 -0.000000193 0.000002129 -0.000000017 13 6 0.000000173 0.000001628 0.000000041 14 6 0.000000439 0.000001230 -0.000000037 15 6 -0.000000436 -0.000000053 0.000000031 16 6 0.000000060 -0.000000473 -0.000000012 17 6 -0.000000239 -0.000000953 0.000000075 18 6 -0.000001302 -0.000000887 0.000000160 19 6 -0.000001724 -0.000000025 0.000000133 20 6 -0.000000914 0.000000333 0.000000079 21 6 -0.000000072 0.000000511 0.000000045 22 6 0.000000480 0.000000109 -0.000000033 23 6 0.000001186 -0.000000784 -0.000000081 24 6 0.000000480 -0.000000533 -0.000000075 25 6 0.000000165 -0.000000902 0.000000022 26 6 0.000000597 -0.000001232 -0.000000042 27 6 0.000000332 -0.000001521 -0.000000088 28 6 -0.000000433 -0.000001407 0.000000058 29 6 -0.000000872 -0.000001110 0.000000112 30 6 -0.000000571 -0.000000772 0.000000067 31 6 -0.000000775 -0.000001682 0.000000122 32 1 0.000001059 0.000001454 -0.000000089 33 1 -0.000000709 0.000002379 0.000000041 34 1 0.000000618 -0.000000545 -0.000000058 35 1 -0.000001599 -0.000001357 0.000000134 36 1 -0.000000418 0.000000913 0.000000004 37 1 0.000001619 -0.000001081 -0.000000134 38 1 0.000001201 -0.000001280 -0.000000130 39 1 0.000000653 -0.000001786 -0.000000060 40 1 -0.000001469 -0.000001027 0.000000146 41 1 -0.000000919 -0.000000532 0.000000086 42 1 -0.000000294 0.000001909 0.000000018 43 1 0.000000698 0.000002031 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000052 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 58 DE= -9.55D-12 DEPred=-2.19D-11 R= 4.36D-01 Trust test= 4.36D-01 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00194 0.00280 0.00976 0.01076 Eigenvalues --- 0.01215 0.01476 0.01498 0.01577 0.01797 Eigenvalues --- 0.01877 0.01891 0.01968 0.02030 0.02098 Eigenvalues --- 0.02100 0.02150 0.02156 0.02161 0.02189 Eigenvalues --- 0.02199 0.02212 0.02224 0.02250 0.02377 Eigenvalues --- 0.02452 0.02465 0.02532 0.02548 0.02652 Eigenvalues --- 0.02825 0.03381 0.04861 0.05270 0.05316 Eigenvalues --- 0.05504 0.05854 0.06564 0.06799 0.07048 Eigenvalues --- 0.07650 0.08310 0.09134 0.10095 0.12179 Eigenvalues --- 0.13001 0.15235 0.15836 0.15962 0.15987 Eigenvalues --- 0.15999 0.16005 0.16015 0.16025 0.16134 Eigenvalues --- 0.16647 0.17686 0.18646 0.20400 0.20997 Eigenvalues --- 0.22010 0.22448 0.22834 0.22979 0.23892 Eigenvalues --- 0.23971 0.24254 0.24551 0.24624 0.24979 Eigenvalues --- 0.25010 0.25489 0.25857 0.26086 0.27862 Eigenvalues --- 0.28917 0.30192 0.30693 0.31072 0.32300 Eigenvalues --- 0.32514 0.33287 0.34392 0.34805 0.34992 Eigenvalues --- 0.35092 0.35152 0.35267 0.35367 0.35415 Eigenvalues --- 0.35446 0.35536 0.35630 0.35721 0.35806 Eigenvalues --- 0.35987 0.36088 0.36397 0.40318 0.41174 Eigenvalues --- 0.42036 0.42555 0.44214 0.45821 0.46592 Eigenvalues --- 0.46680 0.47882 0.48502 0.48956 0.49796 Eigenvalues --- 0.50910 0.51310 0.52036 0.52650 0.53576 Eigenvalues --- 0.55210 0.56693 0.57416 0.58186 0.61318 Eigenvalues --- 0.64395 0.67105 1.28476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.73995022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54911 0.45089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 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D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.247276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726285 5.241546 7.313095 2 9 0 -1.081851 8.017246 3.886894 3 9 0 3.941688 9.708337 4.064331 4 8 0 3.113898 5.632912 4.849571 5 1 0 3.282460 5.418425 3.910374 6 7 0 5.207427 7.486104 0.927550 7 7 0 4.350335 6.048703 2.434512 8 7 0 4.957697 7.084129 3.062202 9 7 0 2.066888 7.504832 8.473768 10 7 0 -0.539548 9.410701 15.374349 11 6 0 4.524198 6.338776 1.157607 12 6 0 5.457651 7.928330 2.149248 13 6 0 4.960714 7.154496 4.513435 14 6 0 3.562378 6.916833 5.053807 15 6 0 2.450024 8.030575 4.955230 16 6 0 1.092106 7.559639 4.616770 17 6 0 0.152610 8.435614 4.211302 18 6 0 0.395095 9.854231 4.354291 19 6 0 1.684775 10.264460 4.333380 20 6 0 2.693090 9.394720 4.472206 21 6 0 3.118978 7.538259 6.306813 22 6 0 2.337702 6.872019 7.368989 23 6 0 1.066181 5.465762 8.879142 24 6 0 1.345616 6.720371 9.345927 25 6 0 0.942366 7.281869 10.649955 26 6 0 0.409170 6.470513 11.659465 27 6 0 0.024289 7.012879 12.874903 28 6 0 0.175003 8.386312 13.099495 29 6 0 0.713216 9.206762 12.102069 30 6 0 1.092489 8.653115 10.889347 31 6 0 -0.220084 8.952820 14.357601 32 1 0 4.145196 5.699419 0.373707 33 1 0 5.983090 8.833375 2.414276 34 1 0 0.855986 6.508004 4.712388 35 1 0 -0.443529 10.491765 4.629419 36 1 0 3.764702 8.310609 6.711808 37 1 0 0.507964 4.673829 9.356474 38 1 0 0.300795 5.402554 11.506683 39 1 0 -0.386251 6.377450 13.651158 40 1 0 0.830595 10.269941 12.278214 41 1 0 1.509659 9.282282 10.112381 42 1 0 5.360195 8.120770 4.807198 43 1 0 5.603749 6.364711 4.909663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227714 0.000000 3 F 5.951025 5.303510 0.000000 4 O 2.854398 4.920986 4.232130 0.000000 5 H 3.745861 5.079530 4.342997 0.978013 0.000000 6 N 7.611279 6.971000 4.047198 4.816579 4.108288 7 N 5.598010 5.957619 4.026937 2.744844 1.927635 8 N 5.648648 6.166601 2.987140 2.949629 2.510057 9 N 2.566249 5.587176 5.273845 4.211308 5.162875 10 N 9.354126 11.584361 12.169082 11.763941 12.726694 11 C 6.849983 6.457093 4.488017 4.014697 3.157006 12 C 6.914276 6.767008 3.022269 4.248984 3.759341 13 C 4.686043 6.135917 2.786074 2.416388 2.488807 14 C 3.358899 4.913395 2.985872 1.375245 1.905523 15 C 3.723172 3.689940 2.415294 2.490117 2.933940 16 C 3.611911 2.338421 3.611400 2.802519 3.143476 17 C 4.722250 1.343193 3.999817 4.126954 4.357746 18 C 5.639454 2.402986 3.561416 5.045466 5.311338 19 C 5.840385 3.592150 2.339940 4.874432 5.120116 20 C 5.123887 4.060813 1.350450 3.804035 4.058809 21 C 2.868290 4.871590 3.227199 2.398734 3.203645 22 C 1.742240 5.012970 4.640930 2.912959 3.868788 23 C 1.714210 6.003886 7.032097 4.523110 5.440845 24 C 2.542487 6.113552 6.600211 4.952435 5.915376 25 C 3.988995 7.097691 7.632439 6.409295 7.373630 26 C 4.704900 8.064018 8.980437 7.375079 8.331333 27 C 6.080142 9.111345 10.011877 8.709532 9.670613 28 C 6.765978 9.305263 9.877746 9.180390 10.144190 29 C 6.299485 8.492721 8.676395 8.434121 9.383836 30 C 4.982979 7.359784 7.470761 7.048873 7.997828 31 C 8.196767 10.547685 11.128458 10.608481 11.571704 32 H 7.363143 6.710948 5.452847 4.593621 3.651203 33 H 7.417550 7.262786 2.766868 4.940232 4.603650 34 H 3.020763 2.591228 4.492623 2.425443 2.778162 35 H 6.282914 2.661211 4.490347 6.025961 6.335519 36 H 3.733074 5.617408 2.999016 3.325888 4.055283 37 H 2.445814 6.604714 8.071152 5.293667 6.157293 38 H 4.432170 8.173709 9.337263 7.230750 8.160545 39 H 6.776735 9.925404 11.033273 9.501227 10.452849 40 H 7.123161 8.896423 8.801260 9.049875 9.978457 41 H 4.920414 6.860971 6.532625 6.602170 7.519116 42 H 5.270176 6.508274 2.254857 3.352176 3.524762 43 H 4.698161 6.962340 3.828429 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618690 6.149700 0.000000 10 N 15.666582 14.235637 13.682894 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401103 12 C 1.323149 2.200119 1.340192 7.188614 14.596818 13 C 3.609627 2.432543 1.452941 4.917438 12.381550 14 C 4.478421 2.869710 2.437498 3.778672 11.382388 15 C 4.911408 3.727335 3.281424 3.578171 10.927045 16 C 5.527352 4.202528 4.193517 3.978647 11.036948 17 C 6.102112 5.145408 5.122090 4.764392 11.226909 18 C 6.364678 5.814768 5.491839 5.028385 11.068511 19 C 5.632763 5.336996 4.737343 4.990428 11.295110 20 C 4.746503 4.253762 3.529219 4.469486 11.371320 21 C 5.770685 4.327787 3.756943 2.409088 9.955453 22 C 7.078457 5.392366 5.045570 1.301664 8.877458 23 C 9.190186 7.256635 7.183300 2.307281 7.767149 24 C 9.293493 7.566184 7.257042 1.377053 6.865390 25 C 10.618739 8.979335 8.586965 2.459685 5.389610 26 C 11.799521 10.040442 9.745694 3.737180 4.831680 27 C 13.031811 11.342226 10.983292 4.876907 3.509229 28 C 13.201967 11.689298 11.194512 5.074800 2.595171 29 C 12.166695 10.801094 10.209818 4.230078 3.509818 30 C 10.841219 9.427659 8.869371 2.846582 4.832465 31 C 14.559376 13.095140 12.565328 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147436 33 H 2.151080 3.228111 2.128638 7.336151 14.520385 34 H 5.849506 4.196446 4.458595 4.075282 11.137799 35 H 7.393994 6.894894 6.575820 5.477498 10.799603 36 H 6.018214 4.873854 4.030771 2.576112 9.735316 37 H 10.051895 8.035400 8.076356 3.350222 7.729815 38 H 11.846277 9.955932 9.788957 4.091116 5.632962 39 H 13.943047 12.180168 11.882052 5.839028 3.491918 40 H 12.479743 11.274125 10.588543 4.862927 3.493084 41 H 10.062846 8.801997 8.150206 2.480904 5.648367 42 H 3.934185 3.308009 2.069213 4.966789 12.171095 43 H 4.155938 2.792361 2.085199 5.148991 12.511107 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612707 1.517837 0.000000 15 C 4.646109 4.114585 2.695600 1.577172 0.000000 16 C 5.023502 5.028179 3.891136 2.589680 1.476576 17 C 5.729971 5.714268 4.985018 3.826621 2.448591 18 C 6.294974 5.848143 5.306483 4.375992 2.812398 19 C 5.793000 4.945961 4.520627 3.905255 2.441833 20 C 4.866037 3.897336 3.187855 2.689581 1.467407 21 C 5.470624 4.786115 2.599128 1.467242 1.586395 22 C 6.606540 6.172161 3.887694 2.619524 2.679757 23 C 8.505418 8.404803 6.089220 4.792681 4.887778 24 C 8.791905 8.376168 6.050651 4.834763 4.713234 25 C 10.189387 9.647161 7.336226 6.189877 5.938306 26 C 11.280064 10.865386 8.500007 7.333256 7.179530 27 C 12.569750 12.058157 9.710947 8.584687 8.345125 28 C 12.873096 12.166513 9.906605 8.852501 8.463529 29 C 11.938600 11.099670 8.935345 7.939741 7.448303 30 C 10.575422 9.796391 7.606659 6.570278 6.119166 31 C 14.268192 13.502968 11.268640 10.247578 9.817566 32 H 1.080240 3.137377 4.463146 4.870843 5.412786 33 H 3.151287 1.079551 2.875823 4.062032 4.425324 34 H 5.110860 5.455487 4.160087 2.758308 2.217691 35 H 7.347048 6.895388 6.352689 5.385865 3.812645 36 H 5.942567 4.881512 2.756788 2.175435 2.211869 37 H 9.280280 9.329270 7.031053 5.733537 5.866028 38 H 11.216818 10.978811 8.584268 7.387190 7.378836 39 H 13.423965 12.994243 10.615640 9.476131 9.294969 40 H 12.359800 11.379311 9.330362 8.420097 7.827094 41 H 9.896446 8.990623 6.912702 5.949636 5.389551 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904360 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639111 3.741089 4.073770 3.658353 2.644543 22 C 3.098231 4.146136 4.664302 4.598902 3.857677 23 C 4.748979 5.607438 6.339029 6.638834 6.124102 24 C 4.809736 5.543437 5.970008 6.148271 5.720226 25 C 6.041431 6.588709 6.822897 7.024681 6.759715 26 C 7.159060 7.707307 8.050796 8.348218 8.088509 27 C 8.344815 8.780582 8.989527 9.289113 9.132414 28 C 8.572111 8.888358 8.870277 9.091295 9.043659 29 C 7.673738 7.948153 7.781290 7.900328 7.884798 30 C 6.367174 6.747367 6.681017 6.777016 6.655193 31 C 9.927063 10.166307 10.062664 10.287561 10.315178 32 H 5.548456 6.176945 6.868098 6.524744 5.706273 33 H 5.513176 6.114083 6.002624 4.920007 3.921005 34 H 1.082050 2.112228 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477917 4.394925 4.392597 3.714910 2.709145 37 H 5.579777 6.383580 7.202161 7.607333 7.135661 38 H 7.262925 7.902151 8.425143 8.775524 8.434710 39 H 9.230562 9.676636 9.956417 10.306260 10.140977 40 H 8.130919 8.300571 7.946762 7.990622 8.072711 41 H 5.774390 6.114013 5.892790 5.864486 5.764089 42 H 4.309027 5.251015 5.278469 4.281194 2.974663 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721084 3.028429 2.508350 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209145 4.270242 2.794439 29 C 6.492810 5.521958 4.950446 3.765419 2.422056 30 C 5.133145 4.137122 3.768399 2.486305 1.400057 31 C 8.829808 7.727400 6.620239 5.705447 4.229659 32 H 6.295729 7.319562 9.048611 9.454138 10.879501 33 H 5.003230 6.456388 8.792685 8.603415 9.779697 34 H 2.953768 3.063579 4.300266 4.664174 5.988407 35 H 4.922225 5.323820 6.752783 6.298405 6.962111 36 H 1.085130 2.130201 4.480236 3.914004 4.953069 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288246 4.840334 2.737477 2.738094 2.162735 39 H 8.220311 6.865142 5.070786 4.653168 3.404470 40 H 6.953877 6.157738 5.889764 4.632817 3.404746 41 H 4.484849 3.744492 4.035266 2.679132 2.147664 42 H 2.758844 4.154229 6.486012 6.219166 7.372841 43 H 3.082748 4.119795 6.095441 6.159435 7.451216 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913052 13.228264 13.598806 12.713552 11.341165 33 H 11.051028 12.175641 12.169949 11.034687 9.786588 34 H 6.961532 8.220296 8.621795 7.868357 6.543107 35 H 8.143655 8.961558 8.749726 7.670058 6.702737 36 H 6.254988 7.325199 7.327634 6.258560 4.970902 37 H 2.922601 4.252580 5.282386 5.303573 4.304193 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144501 1.083309 42 H 8.613337 9.735871 9.783605 8.717163 7.449110 43 H 8.517903 9.746566 10.031526 9.150151 7.832297 31 32 33 34 35 31 C 0.000000 32 H 15.006318 0.000000 33 H 13.458702 4.166948 0.000000 34 H 10.008256 5.504259 6.080778 0.000000 35 H 9.851691 7.882517 6.997038 4.191179 0.000000 36 H 8.645757 6.865465 4.864494 3.963293 5.177161 37 H 6.622016 9.745327 9.771025 5.005282 7.556373 38 H 4.582952 11.781795 11.257481 6.905990 8.587832 39 H 2.675669 14.045798 13.147912 9.025619 9.915778 40 H 2.676301 13.175490 11.220926 8.449528 7.757362 41 H 4.595917 10.706294 8.914815 6.106048 5.944801 42 H 11.092431 5.195672 2.573301 4.785176 6.271877 43 H 11.396442 4.810913 3.530603 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591378 2.279771 0.000000 39 H 8.313970 4.705981 2.453820 0.000000 40 H 6.590360 6.321164 4.956552 4.303159 0.000000 41 H 4.194433 4.776256 4.296245 4.955347 2.475365 42 H 2.491821 7.491426 8.824360 10.690016 8.997349 43 H 3.227435 6.971387 8.518670 10.596886 9.608817 41 42 43 41 H 0.000000 42 H 6.657380 0.000000 43 H 7.234782 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258427 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8533657336 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8192183089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000005 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3230 3104. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001377 -0.000000208 -0.000000123 2 9 -0.000000402 -0.000001715 -0.000000010 3 9 -0.000001045 0.000001207 0.000000076 4 8 0.000001083 0.000000670 -0.000000061 5 1 0.000001221 0.000000752 -0.000000174 6 7 -0.000000064 0.000002034 0.000000061 7 7 0.000000897 0.000001290 -0.000000092 8 7 0.000000345 0.000001798 0.000000015 9 7 0.000000066 -0.000000153 -0.000000144 10 7 -0.000001024 -0.000001948 0.000000107 11 6 0.000000758 0.000001706 -0.000000126 12 6 -0.000000222 0.000002144 -0.000000117 13 6 0.000000176 0.000001653 0.000000071 14 6 0.000000425 0.000001106 0.000000045 15 6 -0.000000457 -0.000000007 -0.000000023 16 6 0.000000093 -0.000000479 0.000000041 17 6 -0.000000186 -0.000000879 0.000000130 18 6 -0.000001371 -0.000000969 0.000000099 19 6 -0.000001733 0.000000154 0.000000090 20 6 -0.000000960 0.000000150 0.000000234 21 6 -0.000000002 0.000000498 -0.000000049 22 6 0.000000431 0.000000125 -0.000000005 23 6 0.000001154 -0.000000815 -0.000000110 24 6 0.000000550 -0.000000521 -0.000000057 25 6 0.000000158 -0.000000911 0.000000035 26 6 0.000000662 -0.000001278 0.000000012 27 6 0.000000392 -0.000001460 -0.000000023 28 6 -0.000000459 -0.000001379 0.000000100 29 6 -0.000000985 -0.000001119 0.000000130 30 6 -0.000000633 -0.000000713 0.000000056 31 6 -0.000000716 -0.000001775 -0.000000045 32 1 0.000001065 0.000001449 -0.000000074 33 1 -0.000000735 0.000002378 0.000000058 34 1 0.000000617 -0.000000520 -0.000000041 35 1 -0.000001583 -0.000001376 0.000000100 36 1 -0.000000421 0.000000897 0.000000009 37 1 0.000001625 -0.000001077 -0.000000128 38 1 0.000001277 -0.000001287 -0.000000103 39 1 0.000000728 -0.000001797 -0.000000051 40 1 -0.000001534 -0.000001030 0.000000106 41 1 -0.000000974 -0.000000526 0.000000057 42 1 -0.000000295 0.000001896 0.000000008 43 1 0.000000697 0.000002031 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000894 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 0.000000068 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 59 DE= 2.46D-11 DEPred=-8.25D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00253 0.00316 0.00918 0.01074 Eigenvalues --- 0.01198 0.01418 0.01503 0.01571 0.01798 Eigenvalues --- 0.01875 0.01890 0.01947 0.02017 0.02084 Eigenvalues --- 0.02098 0.02108 0.02151 0.02159 0.02189 Eigenvalues --- 0.02195 0.02212 0.02222 0.02246 0.02363 Eigenvalues --- 0.02459 0.02470 0.02530 0.02543 0.02651 Eigenvalues --- 0.02797 0.03392 0.04290 0.05292 0.05330 Eigenvalues --- 0.05489 0.05803 0.06564 0.06727 0.07038 Eigenvalues --- 0.07557 0.08318 0.09065 0.10116 0.12202 Eigenvalues --- 0.12952 0.14883 0.15798 0.15906 0.15961 Eigenvalues --- 0.15994 0.15999 0.16005 0.16023 0.16133 Eigenvalues --- 0.16648 0.17633 0.18583 0.20370 0.20975 Eigenvalues --- 0.22003 0.22313 0.22835 0.22974 0.23868 Eigenvalues --- 0.23950 0.24255 0.24412 0.24616 0.24950 Eigenvalues --- 0.25006 0.25484 0.25842 0.26084 0.27602 Eigenvalues --- 0.29005 0.29760 0.30489 0.31246 0.32391 Eigenvalues --- 0.32564 0.33261 0.34274 0.34775 0.34995 Eigenvalues --- 0.35044 0.35154 0.35254 0.35367 0.35418 Eigenvalues --- 0.35450 0.35498 0.35649 0.35714 0.35801 Eigenvalues --- 0.35988 0.36068 0.36514 0.40269 0.41042 Eigenvalues --- 0.42029 0.42556 0.44127 0.45808 0.46245 Eigenvalues --- 0.46662 0.47851 0.48497 0.48690 0.49760 Eigenvalues --- 0.50363 0.51178 0.52004 0.52585 0.53557 Eigenvalues --- 0.55198 0.56638 0.57415 0.58126 0.61302 Eigenvalues --- 0.64383 0.67243 1.28412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.54642014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43408 0.56592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.563544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726275 5.241549 7.313093 2 9 0 -1.081843 8.017240 3.886868 3 9 0 3.941695 9.708341 4.064354 4 8 0 3.113898 5.632913 4.849573 5 1 0 3.282467 5.418422 3.910378 6 7 0 5.207410 7.486111 0.927553 7 7 0 4.350351 6.048693 2.434518 8 7 0 4.957698 7.084129 3.062206 9 7 0 2.066886 7.504831 8.473770 10 7 0 -0.539533 9.410697 15.374357 11 6 0 4.524202 6.338771 1.157612 12 6 0 5.457632 7.928341 2.149251 13 6 0 4.960714 7.154496 4.513439 14 6 0 3.562378 6.916833 5.053810 15 6 0 2.450023 8.030576 4.955230 16 6 0 1.092108 7.559638 4.616764 17 6 0 0.152615 8.435611 4.211284 18 6 0 0.395097 9.854228 4.354269 19 6 0 1.684777 10.264462 4.333369 20 6 0 2.693091 9.394721 4.472209 21 6 0 3.118975 7.538259 6.306814 22 6 0 2.337698 6.872020 7.368989 23 6 0 1.066172 5.465765 8.879141 24 6 0 1.345612 6.720372 9.345928 25 6 0 0.942365 7.281869 10.649957 26 6 0 0.409166 6.470513 11.659466 27 6 0 0.024289 7.012879 12.874906 28 6 0 0.175010 8.386310 13.099501 29 6 0 0.713225 9.206759 12.102075 30 6 0 1.092494 8.653113 10.889352 31 6 0 -0.220073 8.952817 14.357608 32 1 0 4.145208 5.699407 0.373713 33 1 0 5.983055 8.833395 2.414277 34 1 0 0.855988 6.508004 4.712385 35 1 0 -0.443531 10.491763 4.629382 36 1 0 3.764698 8.310610 6.711810 37 1 0 0.507953 4.673833 9.356471 38 1 0 0.300786 5.402555 11.506682 39 1 0 -0.386254 6.377450 13.651160 40 1 0 0.830610 10.269938 12.278222 41 1 0 1.509667 9.282280 10.112387 42 1 0 5.360196 8.120770 4.807203 43 1 0 5.603749 6.364710 4.909666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227716 0.000000 3 F 5.951019 5.303513 0.000000 4 O 2.854399 4.920982 4.232131 0.000000 5 H 3.745863 5.079529 4.343005 0.978013 0.000000 6 N 7.611273 6.970964 4.047204 4.816573 4.108282 7 N 5.598013 5.957619 4.026959 2.744846 1.927636 8 N 5.648648 6.166588 2.987148 2.949628 2.510054 9 N 2.566249 5.587193 5.273833 4.211308 5.162876 10 N 9.354126 11.584396 12.169066 11.763940 12.726695 11 C 6.849980 6.457076 4.488036 4.014694 3.157002 12 C 6.914270 6.766974 3.022265 4.248978 3.759335 13 C 4.686046 6.135912 2.786073 2.416388 2.488804 14 C 3.358900 4.913393 2.985871 1.375245 1.905524 15 C 3.723171 3.689939 2.415293 2.490117 2.933944 16 C 3.611910 2.338421 3.611402 2.802517 3.143479 17 C 4.722252 1.343193 3.999819 4.126951 4.357746 18 C 5.639458 2.402986 3.561416 5.045464 5.311339 19 C 5.840388 3.592152 2.339940 4.874433 5.120121 20 C 5.123885 4.060813 1.350450 3.804035 4.058814 21 C 2.868290 4.871594 3.227190 2.398734 3.203646 22 C 1.742240 5.012979 4.640920 2.912959 3.868789 23 C 1.714210 6.003898 7.032088 4.523111 5.440846 24 C 2.542487 6.113570 6.600200 4.952435 5.915377 25 C 3.988995 7.097715 7.632425 6.409295 7.373631 26 C 4.704901 8.064041 8.980424 7.375079 8.331334 27 C 6.080142 9.111372 10.011863 8.709532 9.670614 28 C 6.765979 9.305294 9.877730 9.180390 10.144192 29 C 6.299486 8.492753 8.676380 8.434121 9.383837 30 C 4.982979 7.359814 7.470746 7.048873 7.997830 31 C 8.196767 10.547718 11.128442 10.608481 11.571705 32 H 7.363142 6.710936 5.452871 4.593620 3.651201 33 H 7.417542 7.262741 2.766846 4.940224 4.603643 34 H 3.020760 2.591227 4.492626 2.425441 2.778166 35 H 6.282922 2.661209 4.490347 6.025961 6.335520 36 H 3.733075 5.617412 2.999000 3.325888 4.055283 37 H 2.445814 6.604725 8.071144 5.293668 6.157295 38 H 4.432170 8.173727 9.337251 7.230751 8.160546 39 H 6.776735 9.925430 11.033260 9.501227 10.452850 40 H 7.123161 8.896457 8.801243 9.049875 9.978458 41 H 4.920415 6.861001 6.532610 6.602170 7.519118 42 H 5.270179 6.508272 2.254851 3.352176 3.524760 43 H 4.698165 6.962335 3.828426 2.595862 2.698590 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173654 6.618694 6.149699 0.000000 10 N 15.666574 14.235641 13.682892 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401103 12 C 1.323149 2.200119 1.340192 7.188606 14.596808 13 C 3.609627 2.432542 1.452941 4.917437 12.381547 14 C 4.478415 2.869715 2.437497 3.778672 11.382387 15 C 4.911396 3.727345 3.281423 3.578173 10.927048 16 C 5.527331 4.202535 4.193511 3.978654 11.036960 17 C 6.102080 5.145412 5.122080 4.764406 11.226935 18 C 6.364645 5.814772 5.491830 5.028403 11.068541 19 C 5.632740 5.337006 4.737339 4.990439 11.295126 20 C 4.746491 4.253775 3.529219 4.469485 11.371321 21 C 5.770679 4.327791 3.756943 2.409087 9.955452 22 C 7.078450 5.392370 5.045569 1.301664 8.877458 23 C 9.190179 7.256638 7.183300 2.307281 7.767150 24 C 9.293486 7.566188 7.257041 1.377053 6.865390 25 C 10.618731 8.979339 8.586964 2.459685 5.389610 26 C 11.799514 10.040445 9.745693 3.737180 4.831680 27 C 13.031804 11.342229 10.983290 4.876907 3.509229 28 C 13.201959 11.689303 11.194510 5.074800 2.595171 29 C 12.166687 10.801099 10.209816 4.230078 3.509818 30 C 10.841211 9.427664 8.869369 2.846582 4.832465 31 C 14.559367 13.095145 12.565326 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147439 33 H 2.151080 3.228111 2.128638 7.336137 14.520369 34 H 5.849488 4.196453 4.458591 4.075286 11.137808 35 H 7.393958 6.894897 6.575810 5.477524 10.799648 36 H 6.018209 4.873858 4.030770 2.576111 9.735313 37 H 10.051889 8.035403 8.076356 3.350222 7.729816 38 H 11.846270 9.955934 9.788957 4.091116 5.632962 39 H 13.943040 12.180171 11.882051 5.839028 3.491918 40 H 12.479734 11.274130 10.588540 4.862927 3.493084 41 H 10.062837 8.802003 8.150204 2.480904 5.648366 42 H 3.934185 3.308010 2.069213 4.966788 12.171092 43 H 4.155941 2.792353 2.085199 5.148991 12.511103 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536760 0.000000 14 C 4.054580 3.612700 1.517837 0.000000 15 C 4.646109 4.114570 2.695601 1.577173 0.000000 16 C 5.023496 5.028156 3.891134 2.589679 1.476575 17 C 5.729958 5.714237 4.985014 3.826620 2.448590 18 C 6.294963 5.848111 5.306481 4.375993 2.812398 19 C 5.792998 4.945934 4.520628 3.905258 2.441835 20 C 4.866041 3.897319 3.187856 2.689581 1.467407 21 C 5.470623 4.786106 2.599129 1.467241 1.586396 22 C 6.606539 6.172153 3.887695 2.619524 2.679758 23 C 8.505416 8.404797 6.089221 4.792681 4.887778 24 C 8.791904 8.376160 6.050651 4.834762 4.713235 25 C 10.189386 9.647153 7.336225 6.189877 5.938308 26 C 11.280062 10.865379 8.500007 7.333255 7.179531 27 C 12.569749 12.058149 9.710946 8.584686 8.345127 28 C 12.873096 12.166503 9.906603 8.852500 8.463532 29 C 11.938600 11.099660 8.935342 7.939740 7.448306 30 C 10.575422 9.796381 7.606657 6.570277 6.119169 31 C 14.268191 13.502958 11.268637 10.247577 9.817569 32 H 1.080240 3.137377 4.463145 4.870844 5.412790 33 H 3.151286 1.079551 2.875824 4.062022 4.425300 34 H 5.110855 5.455469 4.160085 2.758307 2.217690 35 H 7.347034 6.895354 6.352689 5.385868 3.812646 36 H 5.942567 4.881506 2.756789 2.175434 2.211868 37 H 9.280278 9.329264 7.031055 5.733538 5.866028 38 H 11.216817 10.978805 8.584269 7.387190 7.378836 39 H 13.423963 12.994236 10.615639 9.476130 9.294970 40 H 12.359801 11.379300 9.330359 8.420095 7.827097 41 H 9.896447 8.990612 6.912699 5.949635 5.389554 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904357 3.175875 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639112 3.741093 4.073776 3.658359 2.644542 22 C 3.098235 4.146144 4.664312 4.598909 3.857676 23 C 4.748982 5.607447 6.339039 6.638841 6.124100 24 C 4.809743 5.543452 5.970025 6.148281 5.720225 25 C 6.041440 6.588728 6.822919 7.024693 6.759715 26 C 7.159068 7.707324 8.050816 8.348229 8.088508 27 C 8.344824 8.780602 8.989551 9.289126 9.132414 28 C 8.572122 8.888381 8.870305 9.091310 9.043660 29 C 7.673750 7.948178 7.781319 7.900344 7.884799 30 C 6.367185 6.747390 6.681044 6.777031 6.655194 31 C 9.927075 10.166332 10.062693 10.287577 10.315179 32 H 5.548455 6.176938 6.868092 6.524747 5.706282 33 H 5.513145 6.114041 6.002578 4.919966 3.920974 34 H 1.082049 2.112228 3.396746 3.865427 3.430126 35 H 3.309940 2.181274 1.088777 2.160783 3.326650 36 H 3.477918 4.394928 4.392603 3.714914 2.709142 37 H 5.579779 6.383588 7.202171 7.607339 7.135659 38 H 7.262931 7.902165 8.425159 8.775533 8.434709 39 H 9.230570 9.676655 9.956439 10.306272 10.140977 40 H 8.130932 8.300598 7.946794 7.990640 8.072712 41 H 5.774402 6.114037 5.892819 5.864502 5.764090 42 H 4.309027 5.251014 5.278469 4.281196 2.974664 43 H 4.676382 5.872923 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721084 3.028429 2.508350 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451624 6.309442 5.209145 4.270242 2.794439 29 C 6.492809 5.521958 4.950446 3.765419 2.422056 30 C 5.133144 4.137122 3.768399 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295730 7.319563 9.048610 9.454139 10.879502 33 H 5.003217 6.456376 8.792675 8.603402 9.779684 34 H 2.953767 3.063580 4.300267 4.664178 5.988413 35 H 4.922236 5.323836 6.752800 6.298430 6.962144 36 H 1.085130 2.130201 4.480236 3.914003 4.953067 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288246 4.840334 2.737477 2.738094 2.162735 39 H 8.220311 6.865142 5.070786 4.653168 3.404470 40 H 6.953876 6.157738 5.889765 4.632817 3.404746 41 H 4.484848 3.744492 4.035266 2.679132 2.147664 42 H 2.758846 4.154230 6.486014 6.219167 7.372840 43 H 3.082750 4.119796 6.095444 6.159436 7.451216 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228265 13.598808 12.713555 11.341168 33 H 11.051017 12.175628 12.169933 11.034670 9.786571 34 H 6.961537 8.220302 8.621803 7.868366 6.543115 35 H 8.143686 8.961593 8.749767 7.670102 6.702777 36 H 6.254987 7.325197 7.327632 6.258556 4.970899 37 H 2.922602 4.252581 5.282386 5.303574 4.304194 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613336 9.735870 9.783603 8.717160 7.449108 43 H 8.517904 9.746565 10.031524 9.150148 7.832295 31 32 33 34 35 31 C 0.000000 32 H 15.006321 0.000000 33 H 13.458686 4.166948 0.000000 34 H 10.008265 5.504259 6.080753 0.000000 35 H 9.851734 7.882507 6.996991 4.191178 0.000000 36 H 8.645754 6.865467 4.864483 3.963292 5.177173 37 H 6.622016 9.745326 9.771016 5.005283 7.556388 38 H 4.582952 11.781795 11.257472 6.905993 8.587858 39 H 2.675669 14.045799 13.147900 9.025625 9.915812 40 H 2.676301 13.175494 11.220908 8.449538 7.757409 41 H 4.595917 10.706298 8.914796 6.106057 5.944844 42 H 11.092428 5.195673 2.573301 4.785175 6.271880 43 H 11.396439 4.810908 3.530615 4.754019 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591378 2.279771 0.000000 39 H 8.313969 4.705981 2.453819 0.000000 40 H 6.590356 6.321165 4.956552 4.303159 0.000000 41 H 4.194429 4.776256 4.296245 4.955347 2.475365 42 H 2.491823 7.491428 8.824361 10.690015 8.997345 43 H 3.227438 6.971390 8.518672 10.596886 9.608813 41 42 43 41 H 0.000000 42 H 6.657376 0.000000 43 H 7.234779 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258425 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8532561774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8191087538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000008 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3245 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1799 1307. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001336 -0.000000254 -0.000000117 2 9 -0.000000175 -0.000001647 0.000000043 3 9 -0.000001379 0.000001081 0.000000126 4 8 0.000001092 0.000000548 -0.000000138 5 1 0.000001203 0.000000818 -0.000000060 6 7 0.000000098 0.000001981 -0.000000010 7 7 0.000000769 0.000001543 -0.000000056 8 7 0.000000241 0.000001710 -0.000000074 9 7 0.000000026 -0.000000097 0.000000092 10 7 -0.000001006 -0.000001967 0.000000080 11 6 0.000000724 0.000001619 -0.000000069 12 6 -0.000000174 0.000002111 0.000000048 13 6 0.000000305 0.000001712 -0.000000043 14 6 0.000000395 0.000000867 -0.000000083 15 6 -0.000000098 0.000000389 0.000000150 16 6 -0.000000057 -0.000000504 -0.000000069 17 6 -0.000000659 -0.000001103 0.000000013 18 6 -0.000001211 -0.000000727 0.000000082 19 6 -0.000001323 -0.000000437 0.000000216 20 6 -0.000000984 0.000000678 -0.000000059 21 6 0.000000002 0.000000642 -0.000000011 22 6 0.000000386 0.000000009 -0.000000100 23 6 0.000001199 -0.000000654 -0.000000062 24 6 0.000000452 -0.000000670 -0.000000021 25 6 0.000000201 -0.000000876 -0.000000046 26 6 0.000000631 -0.000001213 -0.000000069 27 6 0.000000316 -0.000001591 -0.000000060 28 6 -0.000000434 -0.000001456 0.000000024 29 6 -0.000000844 -0.000001063 -0.000000001 30 6 -0.000000586 -0.000000817 0.000000058 31 6 -0.000000788 -0.000001668 0.000000174 32 1 0.000001041 0.000001446 -0.000000106 33 1 -0.000000690 0.000002377 0.000000052 34 1 0.000000590 -0.000000712 -0.000000051 35 1 -0.000001700 -0.000001334 0.000000194 36 1 -0.000000390 0.000000912 0.000000053 37 1 0.000001656 -0.000001035 -0.000000155 38 1 0.000001230 -0.000001283 -0.000000112 39 1 0.000000683 -0.000001778 -0.000000053 40 1 -0.000001498 -0.000001005 0.000000150 41 1 -0.000000951 -0.000000536 0.000000109 42 1 -0.000000291 0.000001926 0.000000027 43 1 0.000000661 0.000002056 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000888 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 0.000000043 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 60 DE= -2.68D-11 DEPred=-7.56D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00229 0.00279 0.00976 0.01071 Eigenvalues --- 0.01197 0.01478 0.01506 0.01574 0.01797 Eigenvalues --- 0.01877 0.01891 0.01972 0.02030 0.02098 Eigenvalues --- 0.02100 0.02150 0.02153 0.02159 0.02189 Eigenvalues --- 0.02197 0.02212 0.02224 0.02247 0.02371 Eigenvalues --- 0.02454 0.02466 0.02527 0.02552 0.02650 Eigenvalues --- 0.02842 0.03387 0.04631 0.05273 0.05300 Eigenvalues --- 0.05498 0.05838 0.06562 0.06772 0.07056 Eigenvalues --- 0.07618 0.08305 0.09088 0.10093 0.12170 Eigenvalues --- 0.13052 0.15073 0.15819 0.15916 0.15961 Eigenvalues --- 0.15994 0.16000 0.16007 0.16023 0.16131 Eigenvalues --- 0.16622 0.17672 0.18656 0.20358 0.21010 Eigenvalues --- 0.22000 0.22333 0.22820 0.22981 0.23889 Eigenvalues --- 0.23991 0.24258 0.24527 0.24616 0.24975 Eigenvalues --- 0.25010 0.25487 0.25824 0.26083 0.27910 Eigenvalues --- 0.28926 0.30008 0.30656 0.30937 0.32315 Eigenvalues --- 0.32524 0.33303 0.34370 0.34808 0.34991 Eigenvalues --- 0.35081 0.35156 0.35252 0.35366 0.35408 Eigenvalues --- 0.35439 0.35500 0.35622 0.35717 0.35802 Eigenvalues --- 0.35988 0.36057 0.36380 0.40300 0.40934 Eigenvalues --- 0.42014 0.42554 0.44123 0.45816 0.46464 Eigenvalues --- 0.46665 0.47848 0.48499 0.48760 0.49842 Eigenvalues --- 0.50644 0.51200 0.51947 0.52557 0.53578 Eigenvalues --- 0.55378 0.56636 0.57416 0.58076 0.61313 Eigenvalues --- 0.64390 0.66827 1.28398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.41315998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72667 0.27333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 0.00000 2.06513 R21 2.98043 0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000013 0.000004 NO Predicted change in Energy=-3.936720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726286 5.241545 7.313095 2 9 0 -1.081848 8.017252 3.886890 3 9 0 3.941693 9.708337 4.064336 4 8 0 3.113895 5.632913 4.849571 5 1 0 3.282458 5.418425 3.910374 6 7 0 5.207423 7.486103 0.927550 7 7 0 4.350337 6.048699 2.434512 8 7 0 4.957697 7.084126 3.062203 9 7 0 2.066887 7.504832 8.473768 10 7 0 -0.539548 9.410699 15.374350 11 6 0 4.524197 6.338773 1.157607 12 6 0 5.457647 7.928330 2.149248 13 6 0 4.960713 7.154493 4.513436 14 6 0 3.562377 6.916832 5.053807 15 6 0 2.450025 8.030577 4.955232 16 6 0 1.092107 7.559643 4.616771 17 6 0 0.152613 8.435619 4.211300 18 6 0 0.395100 9.854235 4.354288 19 6 0 1.684780 10.264463 4.333378 20 6 0 2.693094 9.394721 4.472208 21 6 0 3.118978 7.538259 6.306814 22 6 0 2.337702 6.872019 7.368989 23 6 0 1.066182 5.465762 8.879143 24 6 0 1.345615 6.720371 9.345927 25 6 0 0.942365 7.281869 10.649955 26 6 0 0.409178 6.470510 11.659468 27 6 0 0.024297 7.012877 12.874907 28 6 0 0.175002 8.386311 13.099496 29 6 0 0.713206 9.206762 12.102066 30 6 0 1.092479 8.653116 10.889344 31 6 0 -0.220085 8.952819 14.357602 32 1 0 4.145196 5.699415 0.373707 33 1 0 5.983083 8.833376 2.414276 34 1 0 0.855985 6.508008 4.712389 35 1 0 -0.443524 10.491771 4.629413 36 1 0 3.764704 8.310608 6.711809 37 1 0 0.507965 4.673829 9.356475 38 1 0 0.300811 5.402550 11.506689 39 1 0 -0.386236 6.377446 13.651164 40 1 0 0.830578 10.269943 12.278208 41 1 0 1.509642 9.282284 10.112375 42 1 0 5.360197 8.120767 4.807199 43 1 0 5.603747 6.364706 4.909663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227719 0.000000 3 F 5.951024 5.303511 0.000000 4 O 2.854397 4.920985 4.232130 0.000000 5 H 3.745861 5.079530 4.342999 0.978013 0.000000 6 N 7.611277 6.970993 4.047199 4.816577 4.108287 7 N 5.598010 5.957620 4.026942 2.744845 1.927635 8 N 5.648647 6.166598 2.987141 2.949629 2.510056 9 N 2.566249 5.587178 5.273843 4.211308 5.162875 10 N 9.354126 11.584365 12.169080 11.763940 12.726694 11 C 6.849982 6.457090 4.488022 4.014696 3.157005 12 C 6.914274 6.767001 3.022267 4.248983 3.759339 13 C 4.686042 6.135916 2.786074 2.416388 2.488806 14 C 3.358899 4.913395 2.985872 1.375245 1.905524 15 C 3.723173 3.689940 2.415294 2.490117 2.933941 16 C 3.611914 2.338421 3.611400 2.802519 3.143477 17 C 4.722254 1.343193 3.999817 4.126953 4.357746 18 C 5.639460 2.402986 3.561416 5.045465 5.311338 19 C 5.840389 3.592150 2.339940 4.874432 5.120117 20 C 5.123888 4.060813 1.350450 3.804035 4.058810 21 C 2.868290 4.871591 3.227197 2.398734 3.203646 22 C 1.742240 5.012973 4.640928 2.912959 3.868788 23 C 1.714210 6.003892 7.032096 4.523110 5.440844 24 C 2.542487 6.113556 6.600210 4.952434 5.915376 25 C 3.988995 7.097695 7.632437 6.409294 7.373629 26 C 4.704900 8.064028 8.980435 7.375078 8.331332 27 C 6.080142 9.111354 10.011875 8.709531 9.670612 28 C 6.765978 9.305266 9.877744 9.180390 10.144190 29 C 6.299485 8.492718 8.676393 8.434121 9.383836 30 C 4.982979 7.359781 7.470759 7.048873 7.997828 31 C 8.196767 10.547688 11.128456 10.608481 11.571704 32 H 7.363143 6.710947 5.452853 4.593621 3.651203 33 H 7.417547 7.262775 2.766862 4.940230 4.603648 34 H 3.020765 2.591228 4.492624 2.425442 2.778164 35 H 6.282921 2.661211 4.490347 6.025961 6.335520 36 H 3.733074 5.617410 2.999013 3.325888 4.055283 37 H 2.445814 6.604721 8.071152 5.293666 6.157293 38 H 4.432170 8.173723 9.337260 7.230749 8.160544 39 H 6.776735 9.925416 11.033271 9.501226 10.452848 40 H 7.123161 8.896416 8.801257 9.049875 9.978457 41 H 4.920414 6.860962 6.532623 6.602170 7.519116 42 H 5.270175 6.508274 2.254856 3.352176 3.524762 43 H 4.698158 6.962339 3.828428 2.595862 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618691 6.149700 0.000000 10 N 15.666581 14.235639 13.682895 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401104 12 C 1.323149 2.200119 1.340192 7.188613 14.596817 13 C 3.609627 2.432543 1.452941 4.917438 12.381551 14 C 4.478420 2.869711 2.437497 3.778672 11.382388 15 C 4.911406 3.727338 3.281424 3.578170 10.927045 16 C 5.527348 4.202531 4.193517 3.978647 11.036948 17 C 6.102106 5.145410 5.122088 4.764393 11.226912 18 C 6.364671 5.814769 5.491837 5.028388 11.068516 19 C 5.632758 5.336999 4.737342 4.990431 11.295114 20 C 4.746501 4.253766 3.529219 4.469485 11.371320 21 C 5.770684 4.327788 3.756943 2.409088 9.955454 22 C 7.078456 5.392367 5.045570 1.301664 8.877458 23 C 9.190184 7.256635 7.183299 2.307281 7.767149 24 C 9.293491 7.566185 7.257041 1.377053 6.865390 25 C 10.618737 8.979336 8.586965 2.459685 5.389610 26 C 11.799519 10.040442 9.745693 3.737179 4.831680 27 C 13.031810 11.342226 10.983290 4.876906 3.509229 28 C 13.201965 11.689300 11.194512 5.074800 2.595171 29 C 12.166694 10.801096 10.209819 4.230079 3.509818 30 C 10.841218 9.427661 8.869373 2.846583 4.832466 31 C 14.559374 13.095142 12.565329 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147437 33 H 2.151080 3.228111 2.128638 7.336148 14.520383 34 H 5.849503 4.196449 4.458595 4.075280 11.137797 35 H 7.393986 6.894895 6.575818 5.477503 10.799611 36 H 6.018213 4.873855 4.030771 2.576113 9.735317 37 H 10.051893 8.035400 8.076355 3.350222 7.729815 38 H 11.846274 9.955931 9.788955 4.091115 5.632962 39 H 13.943045 12.180168 11.882050 5.839028 3.491918 40 H 12.479742 11.274128 10.588545 4.862928 3.493084 41 H 10.062845 8.802000 8.150209 2.480906 5.648367 42 H 3.934185 3.308009 2.069213 4.966789 12.171097 43 H 4.155938 2.792359 2.085199 5.148992 12.511108 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612705 1.517837 0.000000 15 C 4.646110 4.114582 2.695600 1.577172 0.000000 16 C 5.023502 5.028174 3.891136 2.589680 1.476576 17 C 5.729969 5.714261 4.985017 3.826620 2.448590 18 C 6.294973 5.848136 5.306483 4.375992 2.812398 19 C 5.793000 4.945955 4.520627 3.905256 2.441833 20 C 4.866039 3.897332 3.187855 2.689581 1.467407 21 C 5.470624 4.786113 2.599129 1.467242 1.586395 22 C 6.606540 6.172159 3.887694 2.619524 2.679757 23 C 8.505418 8.404801 6.089219 4.792681 4.887778 24 C 8.791905 8.376166 6.050651 4.834762 4.713234 25 C 10.189387 9.647160 7.336226 6.189877 5.938306 26 C 11.280063 10.865384 8.500005 7.333255 7.179530 27 C 12.569750 12.058154 9.710945 8.584686 8.345126 28 C 12.873096 12.166511 9.906606 8.852501 8.463529 29 C 11.938600 11.099670 8.935347 7.939742 7.448301 30 C 10.575422 9.796391 7.606662 6.570279 6.119164 31 C 14.268192 13.502967 11.268640 10.247578 9.817565 32 H 1.080240 3.137377 4.463146 4.870844 5.412789 33 H 3.151287 1.079551 2.875823 4.062030 4.425318 34 H 5.110861 5.455483 4.160087 2.758308 2.217691 35 H 7.347046 6.895380 6.352689 5.385865 3.812645 36 H 5.942568 4.881511 2.756789 2.175434 2.211868 37 H 9.280280 9.329268 7.031052 5.733537 5.866029 38 H 11.216817 10.978807 8.584264 7.387188 7.378837 39 H 13.423964 12.994240 10.615637 9.476129 9.294970 40 H 12.359801 11.379312 9.330367 8.420098 7.827091 41 H 9.896447 8.990624 6.912706 5.949638 5.389547 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904359 3.175870 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639111 3.741090 4.073772 3.658355 2.644543 22 C 3.098232 4.146138 4.664305 4.598904 3.857677 23 C 4.748982 5.607443 6.339035 6.638838 6.124103 24 C 4.809737 5.543440 5.970013 6.148274 5.720226 25 C 6.041431 6.588712 6.822902 7.024684 6.759716 26 C 7.159064 7.707314 8.050805 8.348223 8.088510 27 C 8.344818 8.780589 8.989536 9.289119 9.132415 28 C 8.572111 8.888361 8.870282 9.091298 9.043659 29 C 7.673735 7.948151 7.781290 7.900328 7.884797 30 C 6.367170 6.747364 6.681016 6.777016 6.655192 31 C 9.927063 10.166309 10.062669 10.287564 10.315179 32 H 5.548458 6.176945 6.868098 6.524746 5.706276 33 H 5.513169 6.114073 6.002613 4.919997 3.920998 34 H 1.082050 2.112228 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477917 4.394926 4.392599 3.714911 2.709144 37 H 5.579779 6.383585 7.202168 7.607338 7.135662 38 H 7.262931 7.902162 8.425155 8.775531 8.434712 39 H 9.230566 9.676646 9.956428 10.306267 10.140979 40 H 8.130914 8.300566 7.946758 7.990620 8.072709 41 H 5.774383 6.114005 5.892784 5.864482 5.764086 42 H 4.309027 5.251015 5.278469 4.281195 2.974663 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721083 3.028429 2.508349 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209145 4.270242 2.794439 29 C 6.492811 5.521959 4.950445 3.765419 2.422056 30 C 5.133146 4.137122 3.768398 2.486305 1.400057 31 C 8.829808 7.727400 6.620239 5.705447 4.229659 32 H 6.295730 7.319563 9.048611 9.454139 10.879501 33 H 5.003227 6.456385 8.792682 8.603412 9.779694 34 H 2.953767 3.063578 4.300267 4.664173 5.988406 35 H 4.922228 5.323824 6.752791 6.298412 6.962118 36 H 1.085130 2.130202 4.480235 3.914004 4.953069 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288244 4.840333 2.737478 2.738094 2.162735 39 H 8.220310 6.865141 5.070787 4.653168 3.404470 40 H 6.953879 6.157738 5.889764 4.632817 3.404746 41 H 4.484851 3.744493 4.035265 2.679132 2.147664 42 H 2.758845 4.154229 6.486012 6.219167 7.372841 43 H 3.082748 4.119795 6.095439 6.159435 7.451217 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913052 13.228264 13.598806 12.713553 11.341165 33 H 11.051024 12.175637 12.169946 11.034686 9.786586 34 H 6.961534 8.220297 8.621793 7.868353 6.543102 35 H 8.143667 8.961570 8.749734 7.670059 6.702738 36 H 6.254986 7.325198 7.327635 6.258562 4.970905 37 H 2.922602 4.252581 5.282385 5.303572 4.304192 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144501 1.083309 42 H 8.613335 9.735870 9.783606 8.717167 7.449114 43 H 8.517900 9.746564 10.031527 9.150155 7.832301 31 32 33 34 35 31 C 0.000000 32 H 15.006319 0.000000 33 H 13.458700 4.166948 0.000000 34 H 10.008254 5.504261 6.080773 0.000000 35 H 9.851699 7.882516 6.997027 4.191178 0.000000 36 H 8.645758 6.865466 4.864492 3.963293 5.177164 37 H 6.622015 9.745326 9.771023 5.005283 7.556381 38 H 4.582952 11.781795 11.257476 6.905995 8.587848 39 H 2.675669 14.045799 13.147908 9.025622 9.915793 40 H 2.676301 13.175491 11.220927 8.449522 7.757359 41 H 4.595917 10.706294 8.914815 6.106040 5.944795 42 H 11.092433 5.195673 2.573301 4.785176 6.271878 43 H 11.396443 4.810912 3.530606 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591375 2.279774 0.000000 39 H 8.313968 4.705982 2.453820 0.000000 40 H 6.590364 6.321163 4.956552 4.303159 0.000000 41 H 4.194438 4.776254 4.296245 4.955347 2.475365 42 H 2.491822 7.491425 8.824356 10.690013 8.997355 43 H 3.227436 6.971385 8.518664 10.596882 9.608823 41 42 43 41 H 0.000000 42 H 6.657386 0.000000 43 H 7.234789 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258427 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8533050471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8191576233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1950 1825. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001312 -0.000000223 -0.000000131 2 9 -0.000000313 -0.000001699 -0.000000013 3 9 -0.000001195 0.000001164 0.000000180 4 8 0.000001084 0.000000633 -0.000000090 5 1 0.000001224 0.000000774 -0.000000127 6 7 -0.000000016 0.000002075 -0.000000042 7 7 0.000000989 0.000001364 -0.000000018 8 7 0.000000269 0.000001748 -0.000000065 9 7 0.000000131 -0.000000174 -0.000000018 10 7 -0.000000965 -0.000001982 0.000000029 11 6 0.000000743 0.000001670 -0.000000057 12 6 -0.000000281 0.000002118 -0.000000001 13 6 0.000000260 0.000001678 -0.000000064 14 6 0.000000461 0.000000980 0.000000028 15 6 -0.000000435 0.000000226 -0.000000083 16 6 0.000000075 -0.000000489 0.000000033 17 6 -0.000000334 -0.000000905 0.000000108 18 6 -0.000001441 -0.000001062 0.000000115 19 6 -0.000001475 0.000000136 0.000000123 20 6 -0.000000926 0.000000165 0.000000127 21 6 0.000000008 0.000000543 0.000000001 22 6 0.000000403 0.000000100 -0.000000024 23 6 0.000001126 -0.000000768 -0.000000107 24 6 0.000000532 -0.000000537 -0.000000050 25 6 0.000000154 -0.000000890 0.000000002 26 6 0.000000595 -0.000001241 -0.000000057 27 6 0.000000273 -0.000001671 -0.000000084 28 6 -0.000000389 -0.000001460 -0.000000066 29 6 -0.000000781 -0.000001012 -0.000000008 30 6 -0.000000565 -0.000000784 0.000000062 31 6 -0.000000859 -0.000001614 0.000000335 32 1 0.000001075 0.000001441 -0.000000081 33 1 -0.000000744 0.000002396 0.000000051 34 1 0.000000619 -0.000000567 -0.000000041 35 1 -0.000001634 -0.000001347 0.000000084 36 1 -0.000000424 0.000000898 0.000000009 37 1 0.000001630 -0.000001057 -0.000000144 38 1 0.000001190 -0.000001258 -0.000000121 39 1 0.000000646 -0.000001771 -0.000000058 40 1 -0.000001454 -0.000001019 0.000000172 41 1 -0.000000916 -0.000000542 0.000000125 42 1 -0.000000310 0.000001903 0.000000020 43 1 0.000000657 0.000002057 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002396 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000092 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 61 DE= 9.09D-13 DEPred=-3.94D-12 R=-2.31D-01 Trust test=-2.31D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00080 0.00172 0.00306 0.00977 0.01076 Eigenvalues --- 0.01233 0.01471 0.01489 0.01576 0.01799 Eigenvalues --- 0.01877 0.01891 0.01966 0.02029 0.02097 Eigenvalues --- 0.02099 0.02149 0.02156 0.02159 0.02189 Eigenvalues --- 0.02199 0.02212 0.02224 0.02251 0.02383 Eigenvalues --- 0.02455 0.02467 0.02537 0.02560 0.02656 Eigenvalues --- 0.02803 0.03391 0.05025 0.05275 0.05385 Eigenvalues --- 0.05528 0.05868 0.06579 0.06822 0.07115 Eigenvalues --- 0.07671 0.08360 0.09176 0.10140 0.12254 Eigenvalues --- 0.12978 0.15232 0.15842 0.15961 0.15993 Eigenvalues --- 0.15999 0.16006 0.16022 0.16073 0.16149 Eigenvalues --- 0.16692 0.17686 0.18640 0.20401 0.20996 Eigenvalues --- 0.22013 0.22675 0.22868 0.22995 0.23905 Eigenvalues --- 0.23976 0.24256 0.24545 0.24618 0.24972 Eigenvalues --- 0.25009 0.25473 0.25908 0.26103 0.27732 Eigenvalues --- 0.28911 0.30172 0.30587 0.31172 0.32393 Eigenvalues --- 0.32537 0.33288 0.34403 0.34806 0.34992 Eigenvalues --- 0.35107 0.35155 0.35273 0.35368 0.35417 Eigenvalues --- 0.35451 0.35552 0.35683 0.35712 0.35797 Eigenvalues --- 0.35988 0.36113 0.36529 0.40297 0.41835 Eigenvalues --- 0.42048 0.42557 0.44332 0.45840 0.46645 Eigenvalues --- 0.46761 0.47874 0.48702 0.49041 0.49810 Eigenvalues --- 0.51074 0.51228 0.52254 0.52656 0.53646 Eigenvalues --- 0.55103 0.56640 0.57542 0.58264 0.61325 Eigenvalues --- 0.64426 0.67664 1.28554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.33576378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.07908 1.07908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00001 -0.00000 2.98042 R22 2.77268 -0.00000 -0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 -0.00000 0.00000 0.00000 2.79033 R24 2.77300 -0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 -0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 -0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 -0.00000 0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.286771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726268 5.241556 7.313087 2 9 0 -1.081859 8.017226 3.886879 3 9 0 3.941669 9.708338 4.064306 4 8 0 3.113903 5.632915 4.849576 5 1 0 3.282466 5.418427 3.910379 6 7 0 5.207453 7.486095 0.927556 7 7 0 4.350343 6.048706 2.434520 8 7 0 4.957704 7.084134 3.062209 9 7 0 2.066881 7.504838 8.473767 10 7 0 -0.539518 9.410691 15.374366 11 6 0 4.524218 6.338772 1.157615 12 6 0 5.457669 7.928328 2.149254 13 6 0 4.960711 7.154509 4.513442 14 6 0 3.562374 6.916840 5.053807 15 6 0 2.450015 8.030574 4.955221 16 6 0 1.092100 7.559630 4.616757 17 6 0 0.152599 8.435600 4.211290 18 6 0 0.395077 9.854219 4.354281 19 6 0 1.684755 10.264452 4.333368 20 6 0 2.693075 9.394718 4.472191 21 6 0 3.118965 7.538269 6.306809 22 6 0 2.337691 6.872028 7.368985 23 6 0 1.066167 5.465771 8.879137 24 6 0 1.345607 6.720377 9.345925 25 6 0 0.942364 7.281871 10.649956 26 6 0 0.409148 6.470517 11.659458 27 6 0 0.024276 7.012881 12.874900 28 6 0 0.175018 8.386308 13.099505 29 6 0 0.713250 9.206756 12.102087 30 6 0 1.092515 8.653112 10.889361 31 6 0 -0.220061 8.952813 14.357615 32 1 0 4.145220 5.699411 0.373716 33 1 0 5.983109 8.833372 2.414281 34 1 0 0.855986 6.507993 4.712373 35 1 0 -0.443550 10.491748 4.629414 36 1 0 3.764683 8.310624 6.711804 37 1 0 0.507950 4.673837 9.356467 38 1 0 0.300751 5.402562 11.506666 39 1 0 -0.386281 6.377453 13.651147 40 1 0 0.830651 10.269931 12.278242 41 1 0 1.509700 9.282278 10.112402 42 1 0 5.360186 8.120788 4.807202 43 1 0 5.603750 6.364730 4.909678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227697 0.000000 3 F 5.951026 5.303506 0.000000 4 O 2.854397 4.920990 4.232129 0.000000 5 H 3.745859 5.079532 4.342992 0.978013 0.000000 6 N 7.611282 6.971021 4.047193 4.816582 4.108292 7 N 5.598007 5.957620 4.026925 2.744843 1.927635 8 N 5.648649 6.166609 2.987135 2.949630 2.510059 9 N 2.566249 5.587185 5.273859 4.211307 5.162874 10 N 9.354126 11.584396 12.169103 11.763939 12.726693 11 C 6.849982 6.457104 4.488006 4.014698 3.157007 12 C 6.914280 6.767028 3.022270 4.248988 3.759345 13 C 4.686046 6.135920 2.786075 2.416389 2.488809 14 C 3.358900 4.913397 2.985873 1.375245 1.905523 15 C 3.723166 3.689941 2.415295 2.490115 2.933936 16 C 3.611901 2.338421 3.611397 2.802521 3.143473 17 C 4.722234 1.343193 3.999814 4.126957 4.357746 18 C 5.639438 2.402987 3.561416 5.045467 5.311338 19 C 5.840371 3.592148 2.339940 4.874430 5.120114 20 C 5.123881 4.060813 1.350450 3.804034 4.058806 21 C 2.868290 4.871589 3.227206 2.398735 3.203645 22 C 1.742239 5.012969 4.640938 2.912959 3.868787 23 C 1.714210 6.003880 7.032103 4.523109 5.440843 24 C 2.542487 6.113558 6.600223 4.952434 5.915375 25 C 3.988995 7.097706 7.632454 6.409294 7.373629 26 C 4.704900 8.064018 8.980451 7.375077 8.331330 27 C 6.080142 9.111353 10.011894 8.709531 9.670611 28 C 6.765979 9.305290 9.877765 9.180389 10.144190 29 C 6.299486 8.492764 8.676416 8.434120 9.383836 30 C 4.982980 7.359823 7.470780 7.048872 7.997828 31 C 8.196767 10.547717 11.128478 10.608480 11.571703 32 H 7.363141 6.710956 5.452833 4.593622 3.651203 33 H 7.417556 7.262810 2.766881 4.940236 4.603654 34 H 3.020756 2.591229 4.492620 2.425443 2.778156 35 H 6.282892 2.661213 4.490347 6.025961 6.335518 36 H 3.733076 5.617406 2.999028 3.325889 4.055283 37 H 2.445814 6.604705 8.071158 5.293665 6.157291 38 H 4.432169 8.173691 9.337275 7.230749 8.160542 39 H 6.776734 9.925402 11.033289 9.501225 10.452846 40 H 7.123162 8.896479 8.801281 9.049875 9.978458 41 H 4.920416 6.861025 6.532646 6.602170 7.519118 42 H 5.270180 6.508276 2.254862 3.352177 3.524764 43 H 4.698165 6.962343 3.828431 2.595862 2.698600 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173667 6.618688 6.149700 0.000000 10 N 15.666590 14.235635 13.682891 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401108 12 C 1.323149 2.200119 1.340192 7.188619 14.596822 13 C 3.609627 2.432543 1.452941 4.917434 12.381540 14 C 4.478424 2.869707 2.437498 3.778672 11.382387 15 C 4.911415 3.727329 3.281425 3.578178 10.927059 16 C 5.527363 4.202523 4.193520 3.978658 11.036972 17 C 6.102132 5.145408 5.122097 4.764399 11.226936 18 C 6.364701 5.814769 5.491848 5.028388 11.068534 19 C 5.632781 5.336994 4.737349 4.990430 11.295128 20 C 4.746512 4.253756 3.529220 4.469494 11.371337 21 C 5.770690 4.327784 3.756945 2.409088 9.955453 22 C 7.078462 5.392363 5.045570 1.301664 8.877458 23 C 9.190190 7.256632 7.183301 2.307281 7.767150 24 C 9.293498 7.566182 7.257042 1.377053 6.865390 25 C 10.618745 8.979332 8.586965 2.459685 5.389610 26 C 11.799527 10.040439 9.745695 3.737181 4.831680 27 C 13.031818 11.342223 10.983292 4.876908 3.509229 28 C 13.201974 11.689296 11.194510 5.074799 2.595171 29 C 12.166703 10.801091 10.209814 4.230077 3.509818 30 C 10.841227 9.427657 8.869368 2.846580 4.832465 31 C 14.559383 13.095138 12.565326 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147441 33 H 2.151080 3.228111 2.128638 7.336158 14.520391 34 H 5.849511 4.196438 4.458595 4.075297 11.137826 35 H 7.394020 6.894896 6.575828 5.477495 10.799624 36 H 6.018219 4.873852 4.030772 2.576109 9.735310 37 H 10.051899 8.035397 8.076356 3.350222 7.729817 38 H 11.846282 9.955929 9.788960 4.091119 5.632962 39 H 13.943053 12.180165 11.882053 5.839030 3.491919 40 H 12.479752 11.274123 10.588538 4.862925 3.493084 41 H 10.062854 8.801995 8.150202 2.480901 5.648366 42 H 3.934184 3.308009 2.069213 4.966785 12.171085 43 H 4.155936 2.792366 2.085200 5.148982 12.511087 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612711 1.517837 0.000000 15 C 4.646109 4.114594 2.695599 1.577170 0.000000 16 C 5.023504 5.028191 3.891137 2.589680 1.476577 17 C 5.729980 5.714287 4.985021 3.826621 2.448591 18 C 6.294986 5.848165 5.306485 4.375992 2.812398 19 C 5.793007 4.945979 4.520627 3.905252 2.441831 20 C 4.866037 3.897347 3.187854 2.689579 1.467408 21 C 5.470625 4.786120 2.599129 1.467242 1.586395 22 C 6.606541 6.172165 3.887694 2.619524 2.679758 23 C 8.505419 8.404808 6.089220 4.792682 4.887777 24 C 8.791906 8.376173 6.050648 4.834763 4.713239 25 C 10.189389 9.647166 7.336221 6.189877 5.938314 26 C 11.280065 10.865392 8.500007 7.333257 7.179534 27 C 12.569752 12.058162 9.710944 8.584687 8.345132 28 C 12.873100 12.166517 9.906597 8.852501 8.463541 29 C 11.938605 11.099674 8.935333 7.939740 7.448319 30 C 10.575426 9.796395 7.606648 6.570276 6.119181 31 C 14.268196 13.502972 11.268631 10.247577 9.817579 32 H 1.080240 3.137376 4.463146 4.870842 5.412784 33 H 3.151286 1.079551 2.875823 4.062038 4.425338 34 H 5.110858 5.455494 4.160087 2.758309 2.217691 35 H 7.347062 6.895411 6.352689 5.385861 3.812643 36 H 5.942568 4.881517 2.756788 2.175435 2.211869 37 H 9.280280 9.329274 7.031054 5.733538 5.866026 38 H 11.216818 10.978818 8.584272 7.387192 7.378835 39 H 13.423966 12.994249 10.615640 9.476132 9.294973 40 H 12.359806 11.379314 9.330347 8.420094 7.827113 41 H 9.896452 8.990626 6.912686 5.949634 5.389571 42 H 4.146554 2.666688 1.086080 2.177712 2.915329 43 H 3.904362 3.175865 1.092818 2.119626 3.566952 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783453 2.388954 1.353513 0.000000 20 C 2.439584 2.728002 2.346453 1.338813 0.000000 21 C 2.639112 3.741086 4.073764 3.658347 2.644543 22 C 3.098233 4.146133 4.664295 4.598895 3.857678 23 C 4.748979 5.607431 6.339018 6.638826 6.124102 24 C 4.809745 5.543441 5.970007 6.148270 5.720232 25 C 6.041445 6.588721 6.822904 7.024686 6.759725 26 C 7.159066 7.707307 8.050791 8.348215 8.088515 27 C 8.344825 8.780588 8.989529 9.289115 9.132423 28 C 8.572132 8.888380 8.870294 9.091308 9.043674 29 C 7.673768 7.948188 7.781320 7.900350 7.884817 30 C 6.367202 6.747399 6.681044 6.777035 6.655211 31 C 9.927086 10.166332 10.062684 10.287577 10.315195 32 H 5.548455 6.176951 6.868108 6.524748 5.706270 33 H 5.513192 6.114107 6.002652 4.920034 3.921024 34 H 1.082050 2.112228 3.396747 3.865422 3.430126 35 H 3.309939 2.181276 1.088777 2.160784 3.326651 36 H 3.477918 4.394922 4.392590 3.714903 2.709145 37 H 5.579774 6.383571 7.202149 7.607323 7.135660 38 H 7.262920 7.902138 8.425126 8.775514 8.434711 39 H 9.230567 9.676635 9.956412 10.306258 10.140984 40 H 8.130956 8.300617 7.946804 7.990653 8.072735 41 H 5.774428 6.114059 5.892831 5.864516 5.764113 42 H 4.309028 5.251016 5.278468 4.281193 2.974661 43 H 4.676384 5.872928 6.294066 5.558641 4.224245 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409672 3.779568 2.421904 28 C 7.451625 6.309442 5.209146 4.270242 2.794439 29 C 6.492808 5.521957 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829808 7.727400 6.620240 5.705447 4.229659 32 H 6.295729 7.319562 9.048610 9.454139 10.879503 33 H 5.003238 6.456396 8.792691 8.603422 9.779704 34 H 2.953772 3.063586 4.300270 4.664187 5.988426 35 H 4.922215 5.323807 6.752765 6.298397 6.962112 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288249 4.840336 2.737474 2.738094 2.162735 39 H 8.220313 6.865143 5.070785 4.653168 3.404471 40 H 6.953874 6.157736 5.889766 4.632817 3.404746 41 H 4.484845 3.744491 4.035268 2.679132 2.147664 42 H 2.758845 4.154228 6.486013 6.219164 7.372836 43 H 3.082747 4.119792 6.095440 6.159428 7.451205 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913052 13.228265 13.598810 12.713559 11.341171 33 H 11.051037 12.175649 12.169955 11.034692 9.786592 34 H 6.961541 8.220310 8.621819 7.868390 6.543139 35 H 8.143642 8.961552 8.749740 7.670087 6.702762 36 H 6.254989 7.325199 7.327629 6.258550 4.970892 37 H 2.922599 4.252579 5.282387 5.303576 4.304196 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735869 9.783597 8.717149 7.449097 43 H 8.517899 9.746558 10.031509 9.150128 7.832276 31 32 33 34 35 31 C 0.000000 32 H 15.006324 0.000000 33 H 13.458708 4.166948 0.000000 34 H 10.008283 5.504254 6.080790 0.000000 35 H 9.851709 7.882529 6.997069 4.191179 0.000000 36 H 8.645752 6.865465 4.864503 3.963297 5.177149 37 H 6.622017 9.745325 9.771031 5.005284 7.556353 38 H 4.582951 11.781792 11.257491 6.905989 8.587805 39 H 2.675669 14.045798 13.147921 9.025628 9.915764 40 H 2.676301 13.175499 11.220929 8.449568 7.757407 41 H 4.595917 10.706302 8.914818 6.106088 5.944844 42 H 11.092422 5.195672 2.573301 4.785176 6.271875 43 H 11.396423 4.810916 3.530597 4.754020 7.326708 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591385 2.279764 0.000000 39 H 8.313973 4.705978 2.453819 0.000000 40 H 6.590346 6.321168 4.956552 4.303159 0.000000 41 H 4.194416 4.776260 4.296245 4.955347 2.475364 42 H 2.491822 7.491427 8.824367 10.690017 8.997330 43 H 3.227434 6.971387 8.518674 10.596882 9.608788 41 42 43 41 H 0.000000 42 H 6.657361 0.000000 43 H 7.234754 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258423 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529258065 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8187783948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000011 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1868 1799. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3230 3104. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001243 -0.000000310 -0.000000119 2 9 -0.000000200 -0.000001683 0.000000018 3 9 -0.000001187 0.000001177 0.000000162 4 8 0.000001112 0.000000692 -0.000000075 5 1 0.000001241 0.000000756 -0.000000145 6 7 0.000000001 0.000002026 -0.000000010 7 7 0.000001046 0.000001463 -0.000000179 8 7 0.000000234 0.000001884 0.000000041 9 7 0.000000039 -0.000000161 0.000000002 10 7 -0.000000997 -0.000001980 0.000000052 11 6 0.000000562 0.000001530 -0.000000082 12 6 -0.000000182 0.000002068 0.000000101 13 6 0.000000251 0.000001672 -0.000000064 14 6 0.000000344 0.000000756 -0.000000071 15 6 -0.000000279 0.000000393 -0.000000131 16 6 0.000000047 -0.000000478 0.000000097 17 6 -0.000000569 -0.000000905 0.000000053 18 6 -0.000001271 -0.000001069 0.000000196 19 6 -0.000001467 0.000000076 0.000000042 20 6 -0.000001086 0.000000295 0.000000132 21 6 0.000000088 0.000000510 0.000000070 22 6 0.000000442 0.000000068 -0.000000023 23 6 0.000001283 -0.000000705 -0.000000161 24 6 0.000000467 -0.000000536 -0.000000030 25 6 0.000000182 -0.000000832 -0.000000005 26 6 0.000000651 -0.000001195 -0.000000126 27 6 0.000000333 -0.000001505 0.000000007 28 6 -0.000000420 -0.000001519 -0.000000059 29 6 -0.000000897 -0.000001033 0.000000070 30 6 -0.000000583 -0.000000921 0.000000037 31 6 -0.000000808 -0.000001627 0.000000262 32 1 0.000001069 0.000001443 -0.000000120 33 1 -0.000000715 0.000002414 0.000000072 34 1 0.000000603 -0.000000615 -0.000000048 35 1 -0.000001633 -0.000001326 0.000000098 36 1 -0.000000437 0.000000955 0.000000016 37 1 0.000001637 -0.000001068 -0.000000150 38 1 0.000001239 -0.000001286 -0.000000097 39 1 0.000000691 -0.000001773 -0.000000041 40 1 -0.000001513 -0.000001023 0.000000153 41 1 -0.000000957 -0.000000523 0.000000077 42 1 -0.000000333 0.000001887 0.000000016 43 1 0.000000728 0.000002010 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000889 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 0.000000038 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 62 DE= -1.00D-11 DEPred=-2.29D-11 R= 4.37D-01 Trust test= 4.37D-01 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00172 0.00209 0.00275 0.00939 0.01073 Eigenvalues --- 0.01212 0.01392 0.01491 0.01569 0.01798 Eigenvalues --- 0.01880 0.01892 0.01954 0.02017 0.02091 Eigenvalues --- 0.02098 0.02112 0.02151 0.02159 0.02189 Eigenvalues --- 0.02195 0.02212 0.02221 0.02248 0.02357 Eigenvalues --- 0.02457 0.02490 0.02532 0.02550 0.02653 Eigenvalues --- 0.02804 0.03392 0.04378 0.05275 0.05338 Eigenvalues --- 0.05574 0.05806 0.06576 0.06627 0.07072 Eigenvalues --- 0.07543 0.08351 0.09082 0.10095 0.12206 Eigenvalues --- 0.13059 0.14905 0.15804 0.15906 0.15962 Eigenvalues --- 0.15994 0.15999 0.16005 0.16027 0.16134 Eigenvalues --- 0.16627 0.17621 0.18627 0.20401 0.21021 Eigenvalues --- 0.22005 0.22359 0.22791 0.22980 0.23878 Eigenvalues --- 0.23976 0.24228 0.24366 0.24577 0.24945 Eigenvalues --- 0.25006 0.25453 0.25843 0.26087 0.27534 Eigenvalues --- 0.28964 0.29740 0.30504 0.31114 0.32456 Eigenvalues --- 0.32755 0.33282 0.34274 0.34763 0.34997 Eigenvalues --- 0.35047 0.35155 0.35255 0.35366 0.35417 Eigenvalues --- 0.35450 0.35508 0.35675 0.35713 0.35795 Eigenvalues --- 0.35990 0.36072 0.36568 0.40260 0.41068 Eigenvalues --- 0.42016 0.42557 0.44163 0.45824 0.46214 Eigenvalues --- 0.46660 0.47830 0.48435 0.48715 0.49804 Eigenvalues --- 0.50298 0.51216 0.51947 0.52438 0.53568 Eigenvalues --- 0.55136 0.56631 0.57537 0.58094 0.61365 Eigenvalues --- 0.64385 0.67395 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.26825722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72079686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00001 0.00001 2.98042 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79033 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 -0.00000 0.00000 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-0.00000 -0.00700 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.089027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726265 5.241554 7.313089 2 9 0 -1.081846 8.017227 3.886858 3 9 0 3.941686 9.708343 4.064348 4 8 0 3.113902 5.632914 4.849576 5 1 0 3.282472 5.418423 3.910381 6 7 0 5.207421 7.486109 0.927557 7 7 0 4.350356 6.048695 2.434522 8 7 0 4.957701 7.084133 3.062210 9 7 0 2.066883 7.504834 8.473769 10 7 0 -0.539515 9.410693 15.374367 11 6 0 4.524212 6.338770 1.157617 12 6 0 5.457638 7.928342 2.149254 13 6 0 4.960713 7.154503 4.513443 14 6 0 3.562377 6.916836 5.053811 15 6 0 2.450018 8.030575 4.955226 16 6 0 1.092105 7.559632 4.616758 17 6 0 0.152610 8.435602 4.211276 18 6 0 0.395088 9.854220 4.354259 19 6 0 1.684766 10.264457 4.333361 20 6 0 2.693082 9.394720 4.472203 21 6 0 3.118968 7.538264 6.306813 22 6 0 2.337692 6.872023 7.368988 23 6 0 1.066164 5.465769 8.879137 24 6 0 1.345607 6.720375 9.345927 25 6 0 0.942363 7.281870 10.649957 26 6 0 0.409151 6.470516 11.659461 27 6 0 0.024279 7.012880 12.874903 28 6 0 0.175018 8.386309 13.099506 29 6 0 0.713247 9.206756 12.102086 30 6 0 1.092511 8.653111 10.889360 31 6 0 -0.220059 8.952814 14.357616 32 1 0 4.145221 5.699404 0.373718 33 1 0 5.983061 8.833397 2.414280 34 1 0 0.855988 6.507997 4.712379 35 1 0 -0.443543 10.491752 4.629370 36 1 0 3.764688 8.310618 6.711808 37 1 0 0.507944 4.673837 9.356467 38 1 0 0.300757 5.402560 11.506671 39 1 0 -0.386273 6.377453 13.651153 40 1 0 0.830645 10.269932 12.278239 41 1 0 1.509693 9.282277 10.112399 42 1 0 5.360191 8.120780 4.807205 43 1 0 5.603751 6.364721 4.909674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227706 0.000000 3 F 5.951018 5.303513 0.000000 4 O 2.854399 4.920983 4.232131 0.000000 5 H 3.745862 5.079528 4.343004 0.978013 0.000000 6 N 7.611274 6.970970 4.047205 4.816574 4.108283 7 N 5.598013 5.957619 4.026955 2.744846 1.927636 8 N 5.648650 6.166590 2.987147 2.949628 2.510055 9 N 2.566249 5.587199 5.273835 4.211308 5.162875 10 N 9.354127 11.584418 12.169071 11.763941 12.726696 11 C 6.849980 6.457079 4.488034 4.014694 3.157003 12 C 6.914272 6.766980 3.022267 4.248979 3.759336 13 C 4.686048 6.135913 2.786073 2.416388 2.488805 14 C 3.358901 4.913394 2.985870 1.375245 1.905524 15 C 3.723167 3.689939 2.415293 2.490117 2.933943 16 C 3.611903 2.338421 3.611402 2.802518 3.143478 17 C 4.722243 1.343193 3.999819 4.126953 4.357745 18 C 5.639450 2.402986 3.561416 5.045465 5.311338 19 C 5.840382 3.592152 2.339939 4.874434 5.120120 20 C 5.123881 4.060813 1.350450 3.804035 4.058813 21 C 2.868290 4.871594 3.227191 2.398734 3.203646 22 C 1.742240 5.012979 4.640921 2.912959 3.868789 23 C 1.714210 6.003893 7.032088 4.523111 5.440846 24 C 2.542488 6.113574 6.600202 4.952435 5.915377 25 C 3.988995 7.097724 7.632428 6.409295 7.373631 26 C 4.704901 8.064040 8.980427 7.375079 8.331333 27 C 6.080142 9.111376 10.011867 8.709532 9.670614 28 C 6.765979 9.305311 9.877735 9.180390 10.144192 29 C 6.299486 8.492779 8.676384 8.434121 9.383838 30 C 4.982980 7.359838 7.470750 7.048873 7.997830 31 C 8.196768 10.547738 11.128447 10.608481 11.571706 32 H 7.363140 6.710937 5.452868 4.593620 3.651201 33 H 7.417545 7.262750 2.766852 4.940226 4.603645 34 H 3.020753 2.591228 4.492626 2.425442 2.778164 35 H 6.282913 2.661209 4.490347 6.025962 6.335520 36 H 3.733077 5.617412 2.999002 3.325888 4.055283 37 H 2.445814 6.604719 8.071144 5.293668 6.157294 38 H 4.432170 8.173715 9.337254 7.230751 8.160545 39 H 6.776735 9.925428 11.033263 9.501227 10.452850 40 H 7.123162 8.896493 8.801248 9.049875 9.978459 41 H 4.920415 6.861034 6.532614 6.602170 7.519119 42 H 5.270181 6.508272 2.254851 3.352176 3.524761 43 H 4.698170 6.962336 3.828426 2.595862 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618693 6.149699 0.000000 10 N 15.666576 14.235640 13.682890 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401105 12 C 1.323149 2.200119 1.340192 7.188607 14.596808 13 C 3.609627 2.432542 1.452941 4.917436 12.381542 14 C 4.478416 2.869713 2.437497 3.778672 11.382386 15 C 4.911398 3.727343 3.281423 3.578176 10.927055 16 C 5.527335 4.202533 4.193512 3.978659 11.036972 17 C 6.102086 5.145411 5.122081 4.764412 11.226951 18 C 6.364651 5.814771 5.491831 5.028407 11.068558 19 C 5.632745 5.337004 4.737340 4.990443 11.295139 20 C 4.746494 4.253773 3.529219 4.469489 11.371329 21 C 5.770680 4.327790 3.756943 2.409087 9.955452 22 C 7.078452 5.392369 5.045570 1.301664 8.877458 23 C 9.190180 7.256638 7.183300 2.307281 7.767151 24 C 9.293488 7.566187 7.257041 1.377053 6.865390 25 C 10.618733 8.979338 8.586964 2.459685 5.389610 26 C 11.799516 10.040445 9.745694 3.737180 4.831680 27 C 13.031807 11.342229 10.983290 4.876907 3.509229 28 C 13.201961 11.689301 11.194509 5.074799 2.595171 29 C 12.166689 10.801097 10.209813 4.230077 3.509818 30 C 10.841213 9.427663 8.869367 2.846580 4.832466 31 C 14.559370 13.095144 12.565324 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147442 33 H 2.151080 3.228111 2.128638 7.336140 14.520369 34 H 5.849491 4.196451 4.458591 4.075292 11.137821 35 H 7.393965 6.894896 6.575812 5.477529 10.799669 36 H 6.018211 4.873857 4.030771 2.576109 9.735309 37 H 10.051890 8.035403 8.076357 3.350222 7.729818 38 H 11.846273 9.955934 9.788960 4.091118 5.632962 39 H 13.943042 12.180170 11.882052 5.839029 3.491919 40 H 12.479737 11.274129 10.588536 4.862925 3.493084 41 H 10.062840 8.802001 8.150200 2.480902 5.648367 42 H 3.934185 3.308009 2.069213 4.966786 12.171085 43 H 4.155941 2.792355 2.085199 5.148987 12.511093 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054580 3.612701 1.517837 0.000000 15 C 4.646108 4.114573 2.695601 1.577173 0.000000 16 C 5.023497 5.028161 3.891135 2.589680 1.476575 17 C 5.729960 5.714243 4.985015 3.826620 2.448590 18 C 6.294965 5.848117 5.306481 4.375993 2.812398 19 C 5.792998 4.945940 4.520627 3.905257 2.441835 20 C 4.866040 3.897322 3.187855 2.689581 1.467407 21 C 5.470623 4.786108 2.599129 1.467241 1.586396 22 C 6.606539 6.172155 3.887695 2.619524 2.679758 23 C 8.505416 8.404799 6.089222 4.792682 4.887777 24 C 8.791904 8.376162 6.050650 4.834762 4.713237 25 C 10.189387 9.647154 7.336223 6.189877 5.938312 26 C 11.280063 10.865381 8.500008 7.333256 7.179533 27 C 12.569750 12.058151 9.710945 8.584686 8.345130 28 C 12.873097 12.166504 9.906599 8.852500 8.463537 29 C 11.938602 11.099660 8.935335 7.939739 7.448314 30 C 10.575423 9.796381 7.606651 6.570276 6.119177 31 C 14.268193 13.502959 11.268633 10.247577 9.817575 32 H 1.080240 3.137377 4.463145 4.870843 5.412789 33 H 3.151286 1.079551 2.875824 4.062024 4.425305 34 H 5.110855 5.455472 4.160086 2.758308 2.217690 35 H 7.347036 6.895360 6.352689 5.385867 3.812647 36 H 5.942568 4.881508 2.756790 2.175434 2.211868 37 H 9.280278 9.329266 7.031056 5.733538 5.866026 38 H 11.216817 10.978809 8.584273 7.387191 7.378836 39 H 13.423964 12.994238 10.615640 9.476131 9.294972 40 H 12.359803 11.379299 9.330349 8.420093 7.827107 41 H 9.896449 8.990611 6.912689 5.949633 5.389564 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904358 3.175874 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639113 3.741092 4.073775 3.658358 2.644542 22 C 3.098235 4.146143 4.664311 4.598908 3.857676 23 C 4.748980 5.607443 6.339035 6.638838 6.124099 24 C 4.809746 5.543454 5.970027 6.148282 5.720227 25 C 6.041446 6.588735 6.822926 7.024698 6.759719 26 C 7.159069 7.707324 8.050815 8.348229 8.088510 27 C 8.344828 8.780606 8.989554 9.289129 9.132417 28 C 8.572132 8.888395 8.870318 9.091319 9.043666 29 C 7.673766 7.948199 7.781340 7.900359 7.884808 30 C 6.367200 6.747409 6.681063 6.777044 6.655203 31 C 9.927087 10.166347 10.062708 10.287588 10.315187 32 H 5.548455 6.176938 6.868093 6.524747 5.706281 33 H 5.513151 6.114049 6.002586 4.919974 3.920981 34 H 1.082050 2.112228 3.396746 3.865427 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477918 4.394928 4.392602 3.714913 2.709142 37 H 5.579776 6.383583 7.202165 7.607335 7.135657 38 H 7.262926 7.902157 8.425151 8.775529 8.434708 39 H 9.230571 9.676655 9.956439 10.306273 10.140979 40 H 8.130952 8.300626 7.946823 7.990660 8.072724 41 H 5.774423 6.114065 5.892847 5.864522 5.764102 42 H 4.309026 5.251013 5.278468 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028429 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492807 5.521957 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295730 7.319562 9.048609 9.454139 10.879503 33 H 5.003220 6.456379 8.792677 8.603405 9.779686 34 H 2.953768 3.063581 4.300266 4.664182 5.988420 35 H 4.922235 5.323834 6.752795 6.298433 6.962151 36 H 1.085130 2.130201 4.480236 3.914002 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288248 4.840335 2.737476 2.738094 2.162735 39 H 8.220312 6.865143 5.070786 4.653168 3.404471 40 H 6.953874 6.157737 5.889766 4.632817 3.404746 41 H 4.484845 3.744491 4.035268 2.679132 2.147664 42 H 2.758846 4.154230 6.486014 6.219165 7.372837 43 H 3.082749 4.119796 6.095445 6.159433 7.451211 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228265 13.598810 12.713558 11.341170 33 H 11.051020 12.175631 12.169935 11.034669 9.786571 34 H 6.961538 8.220307 8.621813 7.868382 6.543130 35 H 8.143685 8.961597 8.749783 7.670127 6.702800 36 H 6.254988 7.325197 7.327628 6.258550 4.970892 37 H 2.922600 4.252581 5.282388 5.303576 4.304196 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735869 9.783597 8.717151 7.449099 43 H 8.517904 9.746563 10.031515 9.150135 7.832283 31 32 33 34 35 31 C 0.000000 32 H 15.006324 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008277 5.504258 6.080758 0.000000 35 H 9.851753 7.882508 6.997000 4.191179 0.000000 36 H 8.645751 6.865467 4.864486 3.963293 5.177172 37 H 6.622018 9.745325 9.771019 5.005280 7.556382 38 H 4.582952 11.781793 11.257477 6.905988 8.587848 39 H 2.675669 14.045799 13.147905 9.025626 9.915810 40 H 2.676301 13.175498 11.220905 8.449558 7.757445 41 H 4.595917 10.706302 8.914794 6.106077 5.944878 42 H 11.092422 5.195673 2.573301 4.785175 6.271879 43 H 11.396430 4.810909 3.530613 4.754019 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591383 2.279767 0.000000 39 H 8.313971 4.705980 2.453819 0.000000 40 H 6.590347 6.321168 4.956552 4.303159 0.000000 41 H 4.194418 4.776259 4.296245 4.955347 2.475365 42 H 2.491823 7.491429 8.824366 10.690017 8.997333 43 H 3.227438 6.971392 8.518677 10.596886 9.608796 41 42 43 41 H 0.000000 42 H 6.657364 0.000000 43 H 7.234763 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258422 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8530428203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8188954036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000009 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1768 1275. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001380 -0.000000199 -0.000000096 2 9 -0.000000317 -0.000001672 0.000000035 3 9 -0.000001070 0.000001161 -0.000000083 4 8 0.000001082 0.000000719 -0.000000050 5 1 0.000001229 0.000000766 -0.000000156 6 7 0.000000121 0.000001854 0.000000155 7 7 0.000000487 0.000001521 -0.000000183 8 7 0.000000319 0.000001790 0.000000042 9 7 0.000000108 -0.000000175 -0.000000127 10 7 -0.000001044 -0.000001952 0.000000163 11 6 0.000000786 0.000001607 -0.000000186 12 6 -0.000000046 0.000002202 -0.000000106 13 6 0.000000173 0.000001683 0.000000167 14 6 0.000000331 0.000000969 -0.000000054 15 6 -0.000000232 -0.000000048 0.000000319 16 6 -0.000000029 -0.000000465 -0.000000126 17 6 -0.000000280 -0.000001063 0.000000005 18 6 -0.000001215 -0.000000575 0.000000121 19 6 -0.000001897 -0.000000386 0.000000166 20 6 -0.000000942 0.000000593 0.000000108 21 6 -0.000000047 0.000000619 -0.000000112 22 6 0.000000433 0.000000174 -0.000000052 23 6 0.000001129 -0.000000773 -0.000000049 24 6 0.000000493 -0.000000609 -0.000000069 25 6 0.000000186 -0.000000932 0.000000005 26 6 0.000000587 -0.000001246 0.000000034 27 6 0.000000351 -0.000001367 -0.000000046 28 6 -0.000000477 -0.000001364 0.000000167 29 6 -0.000000954 -0.000001199 0.000000225 30 6 -0.000000585 -0.000000686 0.000000108 31 6 -0.000000630 -0.000001826 -0.000000275 32 1 0.000001032 0.000001459 -0.000000087 33 1 -0.000000667 0.000002340 0.000000065 34 1 0.000000612 -0.000000603 -0.000000085 35 1 -0.000001568 -0.000001410 0.000000253 36 1 -0.000000390 0.000000884 0.000000053 37 1 0.000001632 -0.000001081 -0.000000122 38 1 0.000001209 -0.000001300 -0.000000135 39 1 0.000000675 -0.000001787 -0.000000091 40 1 -0.000001473 -0.000001046 0.000000121 41 1 -0.000000921 -0.000000531 0.000000080 42 1 -0.000000273 0.000001913 0.000000012 43 1 0.000000701 0.000002042 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000889 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 0.000000092 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 63 DE= 2.27D-11 DEPred=-1.09D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00104 0.00247 0.00306 0.00970 0.01075 Eigenvalues --- 0.01209 0.01475 0.01514 0.01577 0.01797 Eigenvalues --- 0.01879 0.01893 0.01977 0.02024 0.02097 Eigenvalues --- 0.02101 0.02141 0.02151 0.02159 0.02189 Eigenvalues --- 0.02197 0.02212 0.02223 0.02250 0.02360 Eigenvalues --- 0.02460 0.02474 0.02522 0.02563 0.02662 Eigenvalues --- 0.02863 0.03390 0.04589 0.05265 0.05347 Eigenvalues --- 0.05570 0.05844 0.06559 0.06744 0.07119 Eigenvalues --- 0.07570 0.08315 0.09098 0.10128 0.12164 Eigenvalues --- 0.13049 0.15149 0.15788 0.15905 0.15962 Eigenvalues --- 0.15996 0.16000 0.16006 0.16027 0.16131 Eigenvalues --- 0.16649 0.17675 0.18710 0.20429 0.21021 Eigenvalues --- 0.21982 0.22227 0.22762 0.22983 0.23870 Eigenvalues --- 0.23974 0.24256 0.24522 0.24599 0.24968 Eigenvalues --- 0.25006 0.25489 0.25859 0.26099 0.27860 Eigenvalues --- 0.28986 0.30016 0.30639 0.31114 0.32254 Eigenvalues --- 0.32576 0.33287 0.34336 0.34790 0.34993 Eigenvalues --- 0.35044 0.35156 0.35254 0.35363 0.35401 Eigenvalues --- 0.35433 0.35490 0.35606 0.35692 0.35797 Eigenvalues --- 0.35988 0.36057 0.36324 0.40440 0.40762 Eigenvalues --- 0.42054 0.42554 0.44056 0.45804 0.46335 Eigenvalues --- 0.46664 0.47879 0.48495 0.48800 0.49810 Eigenvalues --- 0.50479 0.51203 0.52015 0.52584 0.53527 Eigenvalues --- 0.55232 0.56696 0.57461 0.58135 0.61360 Eigenvalues --- 0.64406 0.66698 1.28400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.46787058D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22028 0.77972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 0.00000 -0.00000 0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 -0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 -0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 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0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.652220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726265 5.241556 7.313087 2 9 0 -1.081856 8.017221 3.886870 3 9 0 3.941672 9.708340 4.064320 4 8 0 3.113904 5.632914 4.849576 5 1 0 3.282469 5.418425 3.910380 6 7 0 5.207446 7.486102 0.927558 7 7 0 4.350348 6.048705 2.434520 8 7 0 4.957704 7.084135 3.062210 9 7 0 2.066881 7.504836 8.473768 10 7 0 -0.539512 9.410692 15.374368 11 6 0 4.524218 6.338774 1.157615 12 6 0 5.457661 7.928334 2.149256 13 6 0 4.960712 7.154508 4.513443 14 6 0 3.562374 6.916839 5.053808 15 6 0 2.450015 8.030573 4.955221 16 6 0 1.092101 7.559628 4.616756 17 6 0 0.152601 8.435597 4.211283 18 6 0 0.395077 9.854216 4.354272 19 6 0 1.684755 10.264452 4.333364 20 6 0 2.693075 9.394718 4.472194 21 6 0 3.118964 7.538267 6.306810 22 6 0 2.337690 6.872026 7.368986 23 6 0 1.066165 5.465770 8.879137 24 6 0 1.345606 6.720376 9.345926 25 6 0 0.942364 7.281871 10.649957 26 6 0 0.409145 6.470518 11.659457 27 6 0 0.024274 7.012882 12.874900 28 6 0 0.175020 8.386309 13.099506 29 6 0 0.713256 9.206755 12.102089 30 6 0 1.092519 8.653111 10.889363 31 6 0 -0.220057 8.952814 14.357617 32 1 0 4.145223 5.699412 0.373716 33 1 0 5.983096 8.833381 2.414283 34 1 0 0.855987 6.507992 4.712374 35 1 0 -0.443552 10.491745 4.629396 36 1 0 3.764682 8.310624 6.711805 37 1 0 0.507946 4.673838 9.356467 38 1 0 0.300744 5.402563 11.506665 39 1 0 -0.386285 6.377455 13.651147 40 1 0 0.830660 10.269930 12.278245 41 1 0 1.509707 9.282276 10.112404 42 1 0 5.360186 8.120786 4.807204 43 1 0 5.603750 6.364728 4.909678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227698 0.000000 3 F 5.951023 5.303508 0.000000 4 O 2.854399 4.920988 4.232130 0.000000 5 H 3.745861 5.079530 4.342996 0.978013 0.000000 6 N 7.611281 6.971007 4.047197 4.816581 4.108290 7 N 5.598010 5.957618 4.026933 2.744844 1.927636 8 N 5.648651 6.166603 2.987138 2.949630 2.510058 9 N 2.566249 5.587192 5.273851 4.211308 5.162874 10 N 9.354126 11.584408 12.169091 11.763940 12.726694 11 C 6.849983 6.457095 4.488014 4.014698 3.157007 12 C 6.914279 6.767015 3.022270 4.248986 3.759343 13 C 4.686047 6.135918 2.786075 2.416388 2.488808 14 C 3.358901 4.913396 2.985872 1.375245 1.905523 15 C 3.723166 3.689941 2.415295 2.490116 2.933938 16 C 3.611900 2.338421 3.611399 2.802520 3.143474 17 C 4.722235 1.343193 3.999816 4.126955 4.357745 18 C 5.639440 2.402986 3.561416 5.045466 5.311338 19 C 5.840373 3.592149 2.339940 4.874432 5.120115 20 C 5.123880 4.060813 1.350450 3.804035 4.058808 21 C 2.868290 4.871590 3.227201 2.398734 3.203645 22 C 1.742240 5.012972 4.640932 2.912959 3.868788 23 C 1.714210 6.003884 7.032098 4.523111 5.440845 24 C 2.542487 6.113565 6.600215 4.952435 5.915376 25 C 3.988995 7.097714 7.632445 6.409295 7.373630 26 C 4.704900 8.064025 8.980443 7.375079 8.331332 27 C 6.080142 9.111361 10.011884 8.709532 9.670613 28 C 6.765979 9.305301 9.877754 9.180390 10.144191 29 C 6.299486 8.492776 8.676404 8.434121 9.383837 30 C 4.982980 7.359835 7.470769 7.048873 7.997829 31 C 8.196768 10.547728 11.128466 10.608481 11.571705 32 H 7.363142 6.710949 5.452843 4.593622 3.651204 33 H 7.417554 7.262794 2.766874 4.940233 4.603652 34 H 3.020754 2.591228 4.492622 2.425443 2.778159 35 H 6.282897 2.661212 4.490347 6.025961 6.335518 36 H 3.733077 5.617408 2.999019 3.325888 4.055283 37 H 2.445814 6.604709 8.071153 5.293667 6.157293 38 H 4.432169 8.173695 9.337268 7.230751 8.160544 39 H 6.776735 9.925410 11.033280 9.501227 10.452848 40 H 7.123162 8.896493 8.801269 9.049875 9.978458 41 H 4.920416 6.861038 6.532634 6.602170 7.519118 42 H 5.270181 6.508275 2.254859 3.352176 3.524763 43 H 4.698168 6.962341 3.828429 2.595862 2.698598 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173664 6.618689 6.149699 0.000000 10 N 15.666585 14.235636 13.682890 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188615 14.596816 13 C 3.609627 2.432543 1.452941 4.917434 12.381539 14 C 4.478422 2.869709 2.437498 3.778672 11.382386 15 C 4.911410 3.727332 3.281424 3.578178 10.927058 16 C 5.527355 4.202525 4.193518 3.978660 11.036975 17 C 6.102118 5.145407 5.122092 4.764405 11.226944 18 C 6.364686 5.814768 5.491842 5.028395 11.068545 19 C 5.632770 5.336995 4.737345 4.990435 11.295133 20 C 4.746506 4.253759 3.529220 4.469492 11.371335 21 C 5.770687 4.327786 3.756944 2.409087 9.955452 22 C 7.078459 5.392365 5.045570 1.301664 8.877458 23 C 9.190188 7.256635 7.183301 2.307281 7.767151 24 C 9.293496 7.566184 7.257041 1.377053 6.865390 25 C 10.618742 8.979335 8.586964 2.459685 5.389610 26 C 11.799524 10.040442 9.745695 3.737181 4.831680 27 C 13.031815 11.342226 10.983291 4.876908 3.509229 28 C 13.201970 11.689297 11.194509 5.074799 2.595171 29 C 12.166698 10.801093 10.209812 4.230076 3.509818 30 C 10.841222 9.427658 8.869366 2.846580 4.832466 31 C 14.559379 13.095140 12.565324 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147442 33 H 2.151080 3.228111 2.128638 7.336152 14.520382 34 H 5.849506 4.196441 4.458594 4.075297 11.137828 35 H 7.394003 6.894894 6.575822 5.477507 10.799643 36 H 6.018215 4.873853 4.030771 2.576108 9.735309 37 H 10.051897 8.035400 8.076357 3.350222 7.729818 38 H 11.846280 9.955933 9.788962 4.091119 5.632962 39 H 13.943050 12.180168 11.882053 5.839030 3.491919 40 H 12.479745 11.274123 10.588535 4.862924 3.493084 41 H 10.062849 8.801996 8.150199 2.480900 5.648367 42 H 3.934185 3.308009 2.069213 4.966784 12.171082 43 H 4.155937 2.792363 2.085200 5.148983 12.511087 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612708 1.517837 0.000000 15 C 4.646108 4.114588 2.695600 1.577171 0.000000 16 C 5.023502 5.028182 3.891137 2.589680 1.476576 17 C 5.729973 5.714275 4.985019 3.826621 2.448591 18 C 6.294978 5.848151 5.306484 4.375992 2.812398 19 C 5.793003 4.945968 4.520628 3.905254 2.441832 20 C 4.866036 3.897340 3.187855 2.689580 1.467407 21 C 5.470624 4.786117 2.599129 1.467242 1.586395 22 C 6.606541 6.172162 3.887694 2.619524 2.679758 23 C 8.505419 8.404806 6.089221 4.792682 4.887777 24 C 8.791907 8.376169 6.050648 4.834763 4.713239 25 C 10.189389 9.647162 7.336221 6.189877 5.938314 26 C 11.280065 10.865389 8.500007 7.333257 7.179534 27 C 12.569752 12.058159 9.710944 8.584687 8.345131 28 C 12.873099 12.166512 9.906596 8.852500 8.463541 29 C 11.938603 11.099668 8.935331 7.939739 7.448319 30 C 10.575425 9.796389 7.606647 6.570276 6.119181 31 C 14.268195 13.502967 11.268630 10.247577 9.817578 32 H 1.080240 3.137377 4.463146 4.870842 5.412784 33 H 3.151286 1.079552 2.875823 4.062034 4.425329 34 H 5.110857 5.455488 4.160087 2.758309 2.217691 35 H 7.347052 6.895396 6.352689 5.385863 3.812644 36 H 5.942567 4.881514 2.756789 2.175435 2.211869 37 H 9.280281 9.329272 7.031055 5.733538 5.866026 38 H 11.216820 10.978817 8.584274 7.387193 7.378835 39 H 13.423966 12.994246 10.615640 9.476132 9.294973 40 H 12.359804 11.379307 9.330344 8.420093 7.827113 41 H 9.896450 8.990619 6.912684 5.949633 5.389571 42 H 4.146554 2.666688 1.086079 2.177712 2.915330 43 H 3.904361 3.175867 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639112 3.741088 4.073767 3.658351 2.644543 22 C 3.098234 4.146137 4.664300 4.598900 3.857677 23 C 4.748979 5.607435 6.339023 6.638829 6.124101 24 C 4.809746 5.543446 5.970014 6.148274 5.720230 25 C 6.041447 6.588727 6.822912 7.024691 6.759723 26 C 7.159067 7.707312 8.050798 8.348219 8.088513 27 C 8.344826 8.780594 8.989537 9.289120 9.132421 28 C 8.572134 8.888388 8.870304 9.091313 9.043672 29 C 7.673771 7.948197 7.781331 7.900356 7.884815 30 C 6.367205 6.747407 6.681055 6.777041 6.655210 31 C 9.927089 10.166340 10.062695 10.287582 10.315193 32 H 5.548454 6.176946 6.868101 6.524746 5.706272 33 H 5.513182 6.114091 6.002634 4.920018 3.921012 34 H 1.082050 2.112228 3.396747 3.865423 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394923 4.392593 3.714906 2.709144 37 H 5.579775 6.383574 7.202153 7.607326 7.135658 38 H 7.262921 7.902141 8.425131 8.775517 8.434709 39 H 9.230568 9.676641 9.956419 10.306262 10.140982 40 H 8.130959 8.300627 7.946817 7.990660 8.072733 41 H 5.774432 6.114068 5.892844 5.864522 5.764111 42 H 4.309028 5.251016 5.278469 4.281194 2.974663 43 H 4.676384 5.872927 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492807 5.521957 4.950448 3.765419 2.422056 30 C 5.133142 4.137121 3.768401 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295729 7.319563 9.048611 9.454140 10.879504 33 H 5.003233 6.456391 8.792687 8.603416 9.779698 34 H 2.953771 3.063585 4.300269 4.664187 5.988426 35 H 4.922222 5.323816 6.752774 6.298410 6.962126 36 H 1.085130 2.130201 4.480236 3.914001 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288250 4.840337 2.737475 2.738094 2.162735 39 H 8.220313 6.865143 5.070785 4.653168 3.404471 40 H 6.953873 6.157736 5.889766 4.632817 3.404746 41 H 4.484844 3.744490 4.035269 2.679132 2.147664 42 H 2.758844 4.154228 6.486013 6.219163 7.372835 43 H 3.082748 4.119793 6.095442 6.159429 7.451206 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228266 13.598811 12.713559 11.341171 33 H 11.051032 12.175643 12.169947 11.034682 9.786584 34 H 6.961541 8.220310 8.621820 7.868392 6.543140 35 H 8.143655 8.961567 8.749757 7.670107 6.702781 36 H 6.254989 7.325198 7.327628 6.258547 4.970889 37 H 2.922599 4.252580 5.282388 5.303577 4.304197 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735868 9.783595 8.717146 7.449094 43 H 8.517901 9.746559 10.031510 9.150127 7.832275 31 32 33 34 35 31 C 0.000000 32 H 15.006324 0.000000 33 H 13.458699 4.166948 0.000000 34 H 10.008284 5.504255 6.080782 0.000000 35 H 9.851727 7.882520 6.997050 4.191179 0.000000 36 H 8.645750 6.865465 4.864497 3.963296 5.177156 37 H 6.622018 9.745327 9.771028 5.005283 7.556361 38 H 4.582951 11.781795 11.257488 6.905987 8.587815 39 H 2.675669 14.045799 13.147916 9.025627 9.915778 40 H 2.676301 13.175499 11.220918 8.449570 7.757429 41 H 4.595917 10.706302 8.914808 6.106090 5.944864 42 H 11.092419 5.195672 2.573301 4.785176 6.271877 43 H 11.396423 4.810914 3.530601 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591386 2.279764 0.000000 39 H 8.313972 4.705979 2.453819 0.000000 40 H 6.590343 6.321169 4.956552 4.303159 0.000000 41 H 4.194413 4.776261 4.296245 4.955347 2.475364 42 H 2.491822 7.491427 8.824368 10.690017 8.997326 43 H 3.227436 6.971389 8.518678 10.596885 9.608786 41 42 43 41 H 0.000000 42 H 6.657357 0.000000 43 H 7.234752 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258421 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529164501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8187690379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000009 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2430 2003. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001307 -0.000000277 -0.000000133 2 9 -0.000000245 -0.000001674 0.000000029 3 9 -0.000001240 0.000001152 0.000000142 4 8 0.000001096 0.000000667 -0.000000112 5 1 0.000001225 0.000000778 -0.000000100 6 7 -0.000000005 0.000002063 -0.000000067 7 7 0.000000994 0.000001482 -0.000000067 8 7 0.000000253 0.000001771 -0.000000007 9 7 0.000000050 -0.000000140 -0.000000003 10 7 -0.000001010 -0.000001950 0.000000104 11 6 0.000000664 0.000001572 -0.000000064 12 6 -0.000000221 0.000002056 0.000000109 13 6 0.000000277 0.000001730 -0.000000105 14 6 0.000000351 0.000000745 -0.000000055 15 6 -0.000000308 0.000000386 -0.000000020 16 6 0.000000043 -0.000000487 0.000000033 17 6 -0.000000483 -0.000001006 0.000000055 18 6 -0.000001362 -0.000000970 0.000000079 19 6 -0.000001407 0.000000000 0.000000111 20 6 -0.000000968 0.000000333 0.000000120 21 6 0.000000030 0.000000569 0.000000018 22 6 0.000000400 0.000000062 -0.000000003 23 6 0.000001216 -0.000000706 -0.000000130 24 6 0.000000494 -0.000000571 -0.000000042 25 6 0.000000180 -0.000000866 -0.000000011 26 6 0.000000648 -0.000001221 -0.000000070 27 6 0.000000334 -0.000001471 -0.000000010 28 6 -0.000000443 -0.000001444 0.000000048 29 6 -0.000000915 -0.000001088 0.000000114 30 6 -0.000000595 -0.000000836 0.000000042 31 6 -0.000000752 -0.000001732 0.000000052 32 1 0.000001057 0.000001444 -0.000000117 33 1 -0.000000726 0.000002404 0.000000057 34 1 0.000000604 -0.000000613 -0.000000051 35 1 -0.000001643 -0.000001329 0.000000141 36 1 -0.000000397 0.000000916 0.000000043 37 1 0.000001641 -0.000001057 -0.000000150 38 1 0.000001231 -0.000001288 -0.000000112 39 1 0.000000690 -0.000001777 -0.000000061 40 1 -0.000001497 -0.000001029 0.000000141 41 1 -0.000000944 -0.000000531 0.000000082 42 1 -0.000000314 0.000001897 0.000000027 43 1 0.000000687 0.000002034 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000030 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 64 DE= -1.50D-11 DEPred=-3.65D-11 R= 4.11D-01 Trust test= 4.11D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00147 0.00194 0.00268 0.00962 0.01076 Eigenvalues --- 0.01203 0.01457 0.01496 0.01579 0.01798 Eigenvalues --- 0.01872 0.01890 0.01951 0.02023 0.02096 Eigenvalues --- 0.02099 0.02123 0.02151 0.02159 0.02189 Eigenvalues --- 0.02196 0.02212 0.02221 0.02252 0.02367 Eigenvalues --- 0.02440 0.02459 0.02528 0.02550 0.02659 Eigenvalues --- 0.02807 0.03402 0.04603 0.05263 0.05367 Eigenvalues --- 0.05541 0.05840 0.06566 0.06836 0.07124 Eigenvalues --- 0.07607 0.08312 0.09109 0.10243 0.12217 Eigenvalues --- 0.12916 0.15126 0.15822 0.15931 0.15960 Eigenvalues --- 0.15995 0.15999 0.16006 0.16027 0.16131 Eigenvalues --- 0.16692 0.17702 0.18618 0.20451 0.21029 Eigenvalues --- 0.22007 0.22453 0.22845 0.22992 0.23880 Eigenvalues --- 0.23935 0.24270 0.24459 0.24670 0.24963 Eigenvalues --- 0.25008 0.25521 0.25868 0.26102 0.27676 Eigenvalues --- 0.28949 0.29926 0.30483 0.31236 0.32343 Eigenvalues --- 0.32505 0.33277 0.34345 0.34792 0.34991 Eigenvalues --- 0.35071 0.35160 0.35261 0.35373 0.35417 Eigenvalues --- 0.35451 0.35510 0.35611 0.35700 0.35798 Eigenvalues --- 0.35988 0.36072 0.36428 0.40268 0.41138 Eigenvalues --- 0.42033 0.42554 0.44103 0.45820 0.46428 Eigenvalues --- 0.46675 0.47867 0.48661 0.48759 0.49825 Eigenvalues --- 0.50541 0.51130 0.52063 0.52668 0.53598 Eigenvalues --- 0.55120 0.56646 0.57506 0.58137 0.61316 Eigenvalues --- 0.64403 0.66856 1.28446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.74045413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77294 0.22706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 0.00000 -0.00000 2.77269 R23 2.79032 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 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 0.000016 0.000004 NO Predicted change in Energy=-5.374012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726251 5.241563 7.313083 2 9 0 -1.081854 8.017204 3.886844 3 9 0 3.941666 9.708344 4.064326 4 8 0 3.113908 5.632916 4.849580 5 1 0 3.282478 5.418424 3.910386 6 7 0 5.207444 7.486106 0.927563 7 7 0 4.350361 6.048702 2.434528 8 7 0 4.957707 7.084139 3.062216 9 7 0 2.066878 7.504838 8.473769 10 7 0 -0.539489 9.410687 15.374380 11 6 0 4.524228 6.338771 1.157622 12 6 0 5.457655 7.928342 2.149261 13 6 0 4.960712 7.154515 4.513449 14 6 0 3.562374 6.916843 5.053811 15 6 0 2.450010 8.030572 4.955218 16 6 0 1.092100 7.559621 4.616746 17 6 0 0.152600 8.435586 4.211264 18 6 0 0.395069 9.854205 4.354249 19 6 0 1.684745 10.264448 4.333350 20 6 0 2.693067 9.394717 4.472190 21 6 0 3.118956 7.538272 6.306810 22 6 0 2.337682 6.872030 7.368985 23 6 0 1.066153 5.465776 8.879133 24 6 0 1.345601 6.720379 9.345926 25 6 0 0.942364 7.281872 10.649959 26 6 0 0.409127 6.470521 11.659453 27 6 0 0.024262 7.012884 12.874898 28 6 0 0.175031 8.386307 13.099514 29 6 0 0.713284 9.206750 12.102104 30 6 0 1.092542 8.653108 10.889375 31 6 0 -0.220039 8.952810 14.357627 32 1 0 4.145239 5.699404 0.373724 33 1 0 5.983081 8.833395 2.414287 34 1 0 0.855989 6.507984 4.712365 35 1 0 -0.443565 10.491733 4.629365 36 1 0 3.764670 8.310632 6.711805 37 1 0 0.507932 4.673844 9.356462 38 1 0 0.300707 5.402570 11.506652 39 1 0 -0.386311 6.377459 13.651139 40 1 0 0.830707 10.269922 12.278267 41 1 0 1.509742 9.282271 10.112422 42 1 0 5.360183 8.120795 4.807209 43 1 0 5.603751 6.364738 4.909686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227690 0.000000 3 F 5.951019 5.303509 0.000000 4 O 2.854399 4.920986 4.232130 0.000000 5 H 3.745861 5.079527 4.342999 0.978013 0.000000 6 N 7.611278 6.970988 4.047199 4.816578 4.108288 7 N 5.598012 5.957615 4.026941 2.744845 1.927636 8 N 5.648652 6.166596 2.987142 2.949630 2.510057 9 N 2.566249 5.587209 5.273847 4.211307 5.162874 10 N 9.354127 11.584448 12.169087 11.763940 12.726695 11 C 6.849981 6.457085 4.488021 4.014697 3.157006 12 C 6.914277 6.766998 3.022268 4.248984 3.759341 13 C 4.686051 6.135915 2.786074 2.416388 2.488808 14 C 3.358902 4.913395 2.985871 1.375245 1.905524 15 C 3.723162 3.689940 2.415294 2.490116 2.933938 16 C 3.611894 2.338421 3.611400 2.802519 3.143473 17 C 4.722229 1.343193 3.999816 4.126954 4.357743 18 C 5.639434 2.402986 3.561416 5.045465 5.311337 19 C 5.840369 3.592150 2.339940 4.874432 5.120116 20 C 5.123876 4.060813 1.350450 3.804035 4.058809 21 C 2.868290 4.871593 3.227197 2.398734 3.203645 22 C 1.742239 5.012979 4.640928 2.912959 3.868787 23 C 1.714210 6.003888 7.032093 4.523111 5.440845 24 C 2.542488 6.113581 6.600211 4.952434 5.915376 25 C 3.988995 7.097739 7.632441 6.409294 7.373630 26 C 4.704900 8.064038 8.980439 7.375079 8.331332 27 C 6.080142 9.111381 10.011880 8.709532 9.670613 28 C 6.765980 9.305336 9.877750 9.180390 10.144192 29 C 6.299487 8.492823 8.676400 8.434120 9.383838 30 C 4.982980 7.359879 7.470765 7.048872 7.997830 31 C 8.196768 10.547767 11.128462 10.608480 11.571705 32 H 7.363140 6.710939 5.452851 4.593622 3.651203 33 H 7.417552 7.262774 2.766865 4.940231 4.603650 34 H 3.020747 2.591228 4.492623 2.425442 2.778158 35 H 6.282892 2.661211 4.490347 6.025961 6.335517 36 H 3.733078 5.617410 2.999012 3.325888 4.055283 37 H 2.445814 6.604711 8.071148 5.293667 6.157293 38 H 4.432169 8.173694 9.337264 7.230751 8.160544 39 H 6.776735 9.925422 11.033276 9.501227 10.452848 40 H 7.123163 8.896551 8.801265 9.049874 9.978459 41 H 4.920417 6.861093 6.532631 6.602169 7.519120 42 H 5.270184 6.508274 2.254857 3.352176 3.524763 43 H 4.698175 6.962339 3.828428 2.595861 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618691 6.149698 0.000000 10 N 15.666582 14.235637 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188611 14.596810 13 C 3.609627 2.432542 1.452941 4.917432 12.381533 14 C 4.478419 2.869710 2.437497 3.778672 11.382385 15 C 4.911404 3.727335 3.281423 3.578182 10.927066 16 C 5.527344 4.202525 4.193514 3.978671 11.036994 17 C 6.102102 5.145406 5.122087 4.764420 11.226976 18 C 6.364670 5.814768 5.491837 5.028411 11.068577 19 C 5.632759 5.336998 4.737343 4.990445 11.295153 20 C 4.746500 4.253764 3.529219 4.469496 11.371343 21 C 5.770684 4.327787 3.756944 2.409087 9.955451 22 C 7.078456 5.392366 5.045570 1.301664 8.877458 23 C 9.190185 7.256636 7.183301 2.307281 7.767152 24 C 9.293493 7.566185 7.257041 1.377053 6.865390 25 C 10.618739 8.979336 8.586962 2.459685 5.389610 26 C 11.799522 10.040444 9.745696 3.737182 4.831680 27 C 13.031812 11.342227 10.983291 4.876908 3.509229 28 C 13.201967 11.689299 11.194506 5.074799 2.595171 29 C 12.166694 10.801094 10.209807 4.230075 3.509818 30 C 10.841218 9.427659 8.869362 2.846578 4.832465 31 C 14.559376 13.095141 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147446 33 H 2.151080 3.228111 2.128638 7.336146 14.520372 34 H 5.849496 4.196441 4.458591 4.075307 11.137846 35 H 7.393986 6.894893 6.575818 5.477527 10.799686 36 H 6.018213 4.873854 4.030771 2.576106 9.735303 37 H 10.051894 8.035401 8.076358 3.350222 7.729820 38 H 11.846279 9.955935 9.788965 4.091121 5.632961 39 H 13.943048 12.180169 11.882054 5.839031 3.491919 40 H 12.479741 11.274124 10.588529 4.862922 3.493084 41 H 10.062845 8.801997 8.150193 2.480897 5.648366 42 H 3.934185 3.308009 2.069213 4.966782 12.171075 43 H 4.155939 2.792360 2.085199 5.148979 12.511076 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612705 1.517837 0.000000 15 C 4.646107 4.114581 2.695600 1.577171 0.000000 16 C 5.023496 5.028172 3.891136 2.589680 1.476576 17 C 5.729965 5.714260 4.985017 3.826620 2.448590 18 C 6.294971 5.848137 5.306483 4.375992 2.812398 19 C 5.793000 4.945956 4.520628 3.905255 2.441833 20 C 4.866037 3.897333 3.187855 2.689580 1.467407 21 C 5.470623 4.786113 2.599129 1.467242 1.586395 22 C 6.606540 6.172159 3.887694 2.619524 2.679759 23 C 8.505418 8.404803 6.089222 4.792682 4.887776 24 C 8.791906 8.376166 6.050647 4.834763 4.713241 25 C 10.189389 9.647158 7.336218 6.189877 5.938319 26 C 11.280065 10.865387 8.500009 7.333258 7.179536 27 C 12.569752 12.058156 9.710944 8.584687 8.345135 28 C 12.873100 12.166507 9.906592 8.852499 8.463547 29 C 11.938604 11.099661 8.935323 7.939737 7.448328 30 C 10.575426 9.796382 7.606639 6.570274 6.119191 31 C 14.268196 13.502961 11.268624 10.247576 9.817586 32 H 1.080240 3.137377 4.463145 4.870842 5.412785 33 H 3.151286 1.079551 2.875823 4.062030 4.425319 34 H 5.110852 5.455479 4.160086 2.758309 2.217691 35 H 7.347044 6.895381 6.352689 5.385864 3.812645 36 H 5.942567 4.881511 2.756790 2.175434 2.211869 37 H 9.280280 9.329270 7.031056 5.733539 5.866025 38 H 11.216819 10.978817 8.584279 7.387195 7.378834 39 H 13.423966 12.994244 10.615642 9.476133 9.294974 40 H 12.359806 11.379298 9.330332 8.420090 7.827125 41 H 9.896452 8.990611 6.912672 5.949630 5.389584 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904360 3.175870 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741090 4.073770 3.658352 2.644542 22 C 3.098238 4.146142 4.664306 4.598903 3.857677 23 C 4.748980 5.607438 6.339026 6.638830 6.124099 24 C 4.809754 5.543459 5.970027 6.148281 5.720232 25 C 6.041460 6.588747 6.822932 7.024703 6.759728 26 C 7.159072 7.707322 8.050809 8.348226 8.088514 27 C 8.344835 8.780610 8.989553 9.289129 9.132423 28 C 8.572152 8.888415 8.870333 9.091330 9.043678 29 C 7.673795 7.948234 7.781370 7.900380 7.884825 30 C 6.367228 6.747442 6.681091 6.777064 6.655219 31 C 9.927107 10.166370 10.062726 10.287601 10.315200 32 H 5.548450 6.176939 6.868095 6.524745 5.706274 33 H 5.513168 6.114073 6.002615 4.920001 3.921000 34 H 1.082050 2.112228 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394925 4.392596 3.714907 2.709142 37 H 5.579774 6.383575 7.202154 7.607326 7.135656 38 H 7.262919 7.902140 8.425131 8.775517 8.434708 39 H 9.230573 9.676650 9.956429 10.306268 10.140983 40 H 8.130988 8.300673 7.946865 7.990690 8.072745 41 H 5.774462 6.114114 5.892891 5.864553 5.764124 42 H 4.309028 5.251015 5.278469 4.281195 2.974663 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295729 7.319562 9.048611 9.454141 10.879505 33 H 5.003228 6.456386 8.792684 8.603411 9.779691 34 H 2.953772 3.063588 4.300271 4.664196 5.988438 35 H 4.922226 5.323824 6.752779 6.298426 6.962152 36 H 1.085130 2.130200 4.480236 3.914000 4.953062 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288253 4.840339 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953870 6.157735 5.889768 4.632817 3.404746 41 H 4.484840 3.744488 4.035270 2.679132 2.147664 42 H 2.758846 4.154229 6.486015 6.219162 7.372832 43 H 3.082749 4.119794 6.095444 6.159428 7.451202 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228267 13.598814 12.713563 11.341175 33 H 11.051029 12.175639 12.169939 11.034671 9.786573 34 H 6.961546 8.220319 8.621837 7.868414 6.543162 35 H 8.143670 8.961588 8.749794 7.670157 6.702827 36 H 6.254990 7.325198 7.327623 6.258539 4.970881 37 H 2.922598 4.252580 5.282390 5.303580 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735868 9.783589 8.717136 7.449085 43 H 8.517903 9.746558 10.031501 9.150113 7.832262 31 32 33 34 35 31 C 0.000000 32 H 15.006328 0.000000 33 H 13.458690 4.166948 0.000000 34 H 10.008301 5.504251 6.080770 0.000000 35 H 9.851768 7.882513 6.997030 4.191179 0.000000 36 H 8.645745 6.865465 4.864493 3.963296 5.177161 37 H 6.622020 9.745326 9.771025 5.005283 7.556364 38 H 4.582951 11.781793 11.257489 6.905985 8.587817 39 H 2.675669 14.045799 13.147914 9.025632 9.915792 40 H 2.676301 13.175504 11.220904 8.449597 7.757492 41 H 4.595917 10.706308 8.914793 6.106118 5.944924 42 H 11.092412 5.195672 2.573301 4.785176 6.271878 43 H 11.396414 4.810913 3.530606 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591391 2.279759 0.000000 39 H 8.313974 4.705977 2.453819 0.000000 40 H 6.590331 6.321172 4.956552 4.303159 0.000000 41 H 4.194399 4.776264 4.296245 4.955347 2.475364 42 H 2.491823 7.491429 8.824374 10.690019 8.997311 43 H 3.227438 6.971392 8.518686 10.596887 9.608767 41 42 43 41 H 0.000000 42 H 6.657342 0.000000 43 H 7.234734 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258418 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8527156752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185682680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000002 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2512. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3307 1202. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001306 -0.000000336 -0.000000114 2 9 -0.000000188 -0.000001664 0.000000041 3 9 -0.000001021 0.000001185 0.000000047 4 8 0.000001145 0.000000733 -0.000000121 5 1 0.000001231 0.000000771 -0.000000121 6 7 0.000000090 0.000001999 0.000000088 7 7 0.000000782 0.000001373 -0.000000198 8 7 0.000000298 0.000001824 0.000000025 9 7 -0.000000005 -0.000000137 0.000000016 10 7 -0.000001005 -0.000001984 0.000000015 11 6 0.000000646 0.000001629 -0.000000038 12 6 -0.000000138 0.000002154 -0.000000162 13 6 0.000000200 0.000001721 0.000000082 14 6 0.000000225 0.000000671 -0.000000010 15 6 -0.000000030 0.000000328 0.000000083 16 6 -0.000000045 -0.000000487 -0.000000003 17 6 -0.000000585 -0.000000963 0.000000003 18 6 -0.000001077 -0.000000745 0.000000185 19 6 -0.000001650 -0.000000305 0.000000130 20 6 -0.000001323 0.000000506 0.000000077 21 6 0.000000127 0.000000586 -0.000000098 22 6 0.000000398 0.000000097 -0.000000015 23 6 0.000001262 -0.000000692 -0.000000105 24 6 0.000000463 -0.000000576 -0.000000032 25 6 0.000000181 -0.000000870 -0.000000009 26 6 0.000000694 -0.000001221 -0.000000117 27 6 0.000000347 -0.000001644 -0.000000026 28 6 -0.000000415 -0.000001504 -0.000000081 29 6 -0.000000879 -0.000000979 -0.000000052 30 6 -0.000000610 -0.000000874 0.000000028 31 6 -0.000000846 -0.000001580 0.000000407 32 1 0.000001048 0.000001456 -0.000000088 33 1 -0.000000700 0.000002359 0.000000088 34 1 0.000000598 -0.000000668 -0.000000054 35 1 -0.000001622 -0.000001380 0.000000153 36 1 -0.000000415 0.000000907 0.000000062 37 1 0.000001647 -0.000001047 -0.000000150 38 1 0.000001271 -0.000001273 -0.000000085 39 1 0.000000711 -0.000001780 -0.000000021 40 1 -0.000001544 -0.000001005 0.000000147 41 1 -0.000000984 -0.000000530 0.000000085 42 1 -0.000000300 0.000001919 0.000000019 43 1 0.000000711 0.000002025 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000891 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 0.000000061 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 65 DE= 3.32D-11 DEPred=-5.37D-12 R=-6.18D+00 Trust test=-6.18D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00158 0.00257 0.00292 0.00949 0.01072 Eigenvalues --- 0.01195 0.01454 0.01498 0.01572 0.01798 Eigenvalues --- 0.01877 0.01890 0.01960 0.02023 0.02097 Eigenvalues --- 0.02098 0.02119 0.02151 0.02159 0.02189 Eigenvalues --- 0.02196 0.02212 0.02222 0.02250 0.02360 Eigenvalues --- 0.02454 0.02471 0.02526 0.02547 0.02654 Eigenvalues --- 0.02818 0.03403 0.04416 0.05275 0.05316 Eigenvalues --- 0.05535 0.05815 0.06560 0.06739 0.07111 Eigenvalues --- 0.07562 0.08328 0.09056 0.10118 0.12189 Eigenvalues --- 0.13014 0.14917 0.15798 0.15899 0.15961 Eigenvalues --- 0.15994 0.15999 0.16006 0.16028 0.16133 Eigenvalues --- 0.16640 0.17637 0.18652 0.20403 0.21015 Eigenvalues --- 0.22006 0.22291 0.22852 0.22993 0.23885 Eigenvalues --- 0.23968 0.24258 0.24469 0.24647 0.24968 Eigenvalues --- 0.25010 0.25531 0.25820 0.26089 0.27762 Eigenvalues --- 0.28956 0.29854 0.30523 0.31137 0.32410 Eigenvalues --- 0.32499 0.33277 0.34294 0.34783 0.34993 Eigenvalues --- 0.35046 0.35157 0.35246 0.35366 0.35415 Eigenvalues --- 0.35445 0.35483 0.35618 0.35709 0.35802 Eigenvalues --- 0.35990 0.36054 0.36422 0.40239 0.40678 Eigenvalues --- 0.42009 0.42555 0.44250 0.45818 0.46355 Eigenvalues --- 0.46666 0.47861 0.48556 0.48695 0.49858 Eigenvalues --- 0.50414 0.51185 0.51994 0.52581 0.53583 Eigenvalues --- 0.55219 0.56684 0.57524 0.58088 0.61357 Eigenvalues --- 0.64393 0.66653 1.28347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-8.73794118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58433698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 -0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-5.158850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726313 5.241530 7.313105 2 9 0 -1.081849 8.017283 3.886936 3 9 0 3.941707 9.708330 4.064337 4 8 0 3.113888 5.632908 4.849562 5 1 0 3.282442 5.418426 3.910362 6 7 0 5.207418 7.486102 0.927540 7 7 0 4.350312 6.048705 2.434497 8 7 0 4.957689 7.084120 3.062191 9 7 0 2.066895 7.504826 8.473767 10 7 0 -0.539593 9.410712 15.374324 11 6 0 4.524174 6.338782 1.157593 12 6 0 5.457652 7.928319 2.149240 13 6 0 4.960714 7.154478 4.513424 14 6 0 3.562379 6.916824 5.053803 15 6 0 2.450035 8.030578 4.955242 16 6 0 1.092110 7.559655 4.616792 17 6 0 0.152619 8.435640 4.211335 18 6 0 0.395118 9.854253 4.354326 19 6 0 1.684801 10.264472 4.333404 20 6 0 2.693109 9.394722 4.472220 21 6 0 3.118995 7.538247 6.306816 22 6 0 2.337718 6.872009 7.368992 23 6 0 1.066205 5.465750 8.879150 24 6 0 1.345627 6.720364 9.345928 25 6 0 0.942366 7.281866 10.649950 26 6 0 0.409210 6.470505 11.659477 27 6 0 0.024318 7.012875 12.874910 28 6 0 0.174980 8.386317 13.099480 29 6 0 0.713153 9.206772 12.102036 30 6 0 1.092438 8.653121 10.889320 31 6 0 -0.220119 8.952829 14.357581 32 1 0 4.145161 5.699433 0.373691 33 1 0 5.983103 8.833355 2.414270 34 1 0 0.855982 6.508022 4.712409 35 1 0 -0.443499 10.491795 4.629463 36 1 0 3.764730 8.310589 6.711811 37 1 0 0.507991 4.673817 9.356484 38 1 0 0.300878 5.402539 11.506713 39 1 0 -0.386191 6.377442 13.651179 40 1 0 0.830492 10.269959 12.278164 41 1 0 1.509578 9.282292 10.112341 42 1 0 5.360205 8.120748 4.807190 43 1 0 5.603746 6.364686 4.909644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227734 0.000000 3 F 5.951030 5.303511 0.000000 4 O 2.854397 4.920985 4.232130 0.000000 5 H 3.745863 5.079532 4.342996 0.978013 0.000000 6 N 7.611283 6.971015 4.047199 4.816581 4.108289 7 N 5.598010 5.957621 4.026934 2.744844 1.927634 8 N 5.648645 6.166605 2.987139 2.949629 2.510056 9 N 2.566250 5.587147 5.273843 4.211310 5.162875 10 N 9.354125 11.584290 12.169077 11.763942 12.726693 11 C 6.849986 6.457102 4.488016 4.014697 3.157006 12 C 6.914277 6.767021 3.022272 4.248986 3.759342 13 C 4.686036 6.135918 2.786075 2.416388 2.488807 14 C 3.358897 4.913394 2.985874 1.375244 1.905523 15 C 3.723181 3.689940 2.415295 2.490118 2.933941 16 C 3.611927 2.338421 3.611401 2.802520 3.143479 17 C 4.722269 1.343193 3.999818 4.126954 4.357747 18 C 5.639474 2.402986 3.561416 5.045466 5.311338 19 C 5.840401 3.592150 2.339940 4.874432 5.120116 20 C 5.123897 4.060813 1.350450 3.804035 4.058809 21 C 2.868290 4.871589 3.227201 2.398735 3.203646 22 C 1.742240 5.012964 4.640931 2.912961 3.868789 23 C 1.714210 6.003887 7.032099 4.523110 5.440846 24 C 2.542488 6.113529 6.600210 4.952436 5.915376 25 C 3.988995 7.097651 7.632435 6.409296 7.373630 26 C 4.704901 8.064005 8.980434 7.375080 8.331334 27 C 6.080142 9.111318 10.011874 8.709533 9.670614 28 C 6.765978 9.305201 9.877740 9.180392 10.144190 29 C 6.299484 8.492631 8.676389 8.434122 9.383834 30 C 4.982978 7.359701 7.470755 7.048874 7.997826 31 C 8.196767 10.547617 11.128452 10.608483 11.571704 32 H 7.363149 6.710957 5.452845 4.593623 3.651204 33 H 7.417550 7.262800 2.766875 4.940233 4.603651 34 H 3.020777 2.591228 4.492624 2.425443 2.778167 35 H 6.282937 2.661211 4.490347 6.025962 6.335520 36 H 3.733071 5.617408 2.999019 3.325889 4.055283 37 H 2.445814 6.604719 8.071156 5.293667 6.157294 38 H 4.432171 8.173727 9.337260 7.230750 8.160547 39 H 6.776736 9.925395 11.033270 9.501229 10.452851 40 H 7.123160 8.896309 8.801252 9.049877 9.978454 41 H 4.920412 6.860861 6.532619 6.602171 7.519113 42 H 5.270168 6.508274 2.254858 3.352176 3.524762 43 H 4.698147 6.962340 3.828430 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173663 6.618690 6.149702 0.000000 10 N 15.666583 14.235638 13.682900 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401101 12 C 1.323149 2.200119 1.340192 7.188617 14.596824 13 C 3.609627 2.432543 1.452941 4.917443 12.381563 14 C 4.478423 2.869709 2.437498 3.778673 11.382390 15 C 4.911415 3.727335 3.281425 3.578160 10.927027 16 C 5.527364 4.202530 4.193521 3.978626 11.036909 17 C 6.102125 5.145410 5.122093 4.764367 11.226854 18 C 6.364687 5.814766 5.491841 5.028364 11.068458 19 C 5.632769 5.336993 4.737343 4.990415 11.295076 20 C 4.746508 4.253760 3.529219 4.469477 11.371301 21 C 5.770688 4.327786 3.756943 2.409088 9.955455 22 C 7.078460 5.392366 5.045570 1.301664 8.877458 23 C 9.190189 7.256635 7.183299 2.307281 7.767149 24 C 9.293495 7.566184 7.257043 1.377053 6.865390 25 C 10.618740 8.979335 8.586968 2.459685 5.389610 26 C 11.799522 10.040441 9.745692 3.737177 4.831680 27 C 13.031812 11.342225 10.983291 4.876905 3.509229 28 C 13.201967 11.689298 11.194516 5.074800 2.595171 29 C 12.166696 10.801094 10.209826 4.230080 3.509819 30 C 10.841220 9.427659 8.869379 2.846585 4.832466 31 C 14.559377 13.095141 12.565334 6.476606 1.159951 32 H 2.151121 2.100238 3.131388 8.555107 16.147430 33 H 2.151081 3.228111 2.128638 7.336155 14.520396 34 H 5.849519 4.196451 4.458600 4.075259 11.137758 35 H 7.394003 6.894893 6.575821 5.477475 10.799538 36 H 6.018215 4.873853 4.030770 2.576118 9.735327 37 H 10.051899 8.035400 8.076355 3.350222 7.729813 38 H 11.846276 9.955930 9.788950 4.091111 5.632962 39 H 13.943047 12.180167 11.882050 5.839026 3.491918 40 H 12.479744 11.274126 10.588555 4.862931 3.493085 41 H 10.062847 8.801997 8.150218 2.480910 5.648368 42 H 3.934184 3.308009 2.069212 4.966793 12.171111 43 H 4.155935 2.792363 2.085199 5.149000 12.511132 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054582 3.612709 1.517837 0.000000 15 C 4.646112 4.114591 2.695600 1.577172 0.000000 16 C 5.023510 5.028189 3.891137 2.589679 1.476576 17 C 5.729978 5.714279 4.985019 3.826620 2.448591 18 C 6.294978 5.848152 5.306484 4.375992 2.812398 19 C 5.793001 4.945967 4.520628 3.905256 2.441833 20 C 4.866037 3.897342 3.187855 2.689582 1.467407 21 C 5.470625 4.786117 2.599127 1.467242 1.586395 22 C 6.606542 6.172163 3.887694 2.619524 2.679755 23 C 8.505420 8.404805 6.089217 4.792680 4.887779 24 C 8.791905 8.376170 6.050653 4.834762 4.713227 25 C 10.189386 9.647165 7.336232 6.189878 5.938294 26 C 11.280064 10.865386 8.500005 7.333254 7.179525 27 C 12.569750 12.058157 9.710948 8.584685 8.345117 28 C 12.873094 12.166517 9.906615 8.852503 8.463513 29 C 11.938596 11.099679 8.935363 7.939745 7.448279 30 C 10.575419 9.796399 7.606677 6.570281 6.119143 31 C 14.268190 13.502974 11.268652 10.247580 9.817549 32 H 1.080240 3.137377 4.463146 4.870844 5.412790 33 H 3.151287 1.079552 2.875823 4.062035 4.425331 34 H 5.110870 5.455497 4.160088 2.758307 2.217691 35 H 7.347051 6.895396 6.352689 5.385865 3.812645 36 H 5.942568 4.881513 2.756787 2.175435 2.211868 37 H 9.280283 9.329271 7.031049 5.733536 5.866031 38 H 11.216820 10.978806 8.584256 7.387184 7.378837 39 H 13.423966 12.994242 10.615636 9.476128 9.294964 40 H 12.359795 11.379323 9.330388 8.420102 7.827065 41 H 9.896441 8.990635 6.912727 5.949642 5.389520 42 H 4.146554 2.666688 1.086079 2.177712 2.915328 43 H 3.904360 3.175866 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728002 2.346451 1.338813 0.000000 21 C 2.639109 3.741088 4.073771 3.658356 2.644545 22 C 3.098225 4.146131 4.664300 4.598902 3.857677 23 C 4.748979 5.607440 6.339034 6.638840 6.124106 24 C 4.809720 5.543418 5.969993 6.148263 5.720221 25 C 6.041406 6.588677 6.822869 7.024664 6.759705 26 C 7.159051 7.707297 8.050788 8.348213 8.088505 27 C 8.344799 8.780562 8.989509 9.289102 9.132406 28 C 8.572076 8.888310 8.870232 9.091265 9.043642 29 C 7.673688 7.948082 7.781220 7.900283 7.884773 30 C 6.367124 6.747299 6.680952 6.776974 6.655170 31 C 9.927026 10.166255 10.062613 10.287529 10.315160 32 H 5.548464 6.176951 6.868101 6.524744 5.706273 33 H 5.513187 6.114096 6.002636 4.920018 3.921014 34 H 1.082050 2.112228 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326650 36 H 3.477916 4.394925 4.392598 3.714913 2.709148 37 H 5.579780 6.383586 7.202170 7.607342 7.135666 38 H 7.262933 7.902166 8.425157 8.775534 8.434713 39 H 9.230555 9.676629 9.956412 10.306257 10.140974 40 H 8.130856 8.300480 7.946670 7.990562 8.072679 41 H 5.774324 6.113921 5.892698 5.864426 5.764057 42 H 4.309027 5.251015 5.278468 4.281195 2.974663 43 H 4.676384 5.872927 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588826 2.539557 1.475933 0.000000 26 C 6.093767 4.721081 3.028431 2.508349 1.400610 27 C 7.279622 5.973843 4.409674 3.779568 2.421903 28 C 7.451626 6.309442 5.209144 4.270242 2.794439 29 C 6.492814 5.521960 4.950443 3.765419 2.422056 30 C 5.133149 4.137123 3.768396 2.486305 1.400057 31 C 8.829810 7.727401 6.620239 5.705447 4.229659 32 H 6.295731 7.319564 9.048614 9.454138 10.879499 33 H 5.003232 6.456391 8.792686 8.603418 9.779702 34 H 2.953764 3.063570 4.300262 4.664155 5.988379 35 H 4.922227 5.323818 6.752790 6.298389 6.962078 36 H 1.085130 2.130202 4.480235 3.914007 4.953075 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288240 4.840330 2.737482 2.738093 2.162735 39 H 8.220308 6.865140 5.070788 4.653168 3.404471 40 H 6.953884 6.157740 5.889761 4.632817 3.404746 41 H 4.484856 3.744495 4.035262 2.679131 2.147663 42 H 2.758842 4.154228 6.486009 6.219169 7.372847 43 H 3.082746 4.119795 6.095436 6.159440 7.451228 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228264 13.598801 12.713543 11.341157 33 H 11.051027 12.175642 12.169957 11.034701 9.786601 34 H 6.961520 8.220277 8.621758 7.868306 6.543056 35 H 8.143647 8.961537 8.749671 7.669973 6.702659 36 H 6.254984 7.325199 7.327643 6.258578 4.970921 37 H 2.922605 4.252582 5.282383 5.303568 4.304187 38 H 1.084262 2.131111 3.384626 3.872541 3.402062 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871439 3.392186 2.144501 1.083309 42 H 8.613332 9.735871 9.783617 8.717185 7.449131 43 H 8.517902 9.746570 10.031546 9.150184 7.832328 31 32 33 34 35 31 C 0.000000 32 H 15.006313 0.000000 33 H 13.458711 4.166949 0.000000 34 H 10.008217 5.504271 6.080789 0.000000 35 H 9.851629 7.882520 6.997050 4.191178 0.000000 36 H 8.645768 6.865466 4.864496 3.963290 5.177163 37 H 6.622013 9.745331 9.771026 5.005281 7.556384 38 H 4.582952 11.781801 11.257473 6.905997 8.587852 39 H 2.675669 14.045801 13.147910 9.025610 9.915773 40 H 2.676301 13.175478 11.220946 8.449465 7.757248 41 H 4.595918 10.706282 8.914834 6.105983 5.944692 42 H 11.092445 5.195672 2.573301 4.785175 6.271876 43 H 11.396465 4.810914 3.530599 4.754021 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591366 2.279783 0.000000 39 H 8.313966 4.705986 2.453821 0.000000 40 H 6.590385 6.321157 4.956552 4.303159 0.000000 41 H 4.194463 4.776248 4.296245 4.955347 2.475365 42 H 2.491819 7.491422 8.824344 10.690010 8.997381 43 H 3.227433 6.971381 8.518653 10.596883 9.608861 41 42 43 41 H 0.000000 42 H 6.657412 0.000000 43 H 7.234825 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258434 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8537339995 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8195865650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000014 0.000025 -0.000015 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1328 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001448 -0.000000140 -0.000000065 2 9 -0.000000286 -0.000001643 0.000000031 3 9 -0.000001272 0.000001025 0.000000129 4 8 0.000000949 0.000000529 -0.000000062 5 1 0.000001186 0.000000794 -0.000000132 6 7 0.000000019 0.000002070 -0.000000045 7 7 0.000000755 0.000001399 0.000000143 8 7 0.000000340 0.000001614 -0.000000163 9 7 0.000000129 -0.000000077 0.000000007 10 7 -0.000001021 -0.000001912 0.000000165 11 6 0.000000927 0.000001817 -0.000000051 12 6 -0.000000321 0.000002115 -0.000000094 13 6 0.000000271 0.000001645 -0.000000069 14 6 0.000000762 0.000001301 0.000000034 15 6 -0.000000477 0.000000048 -0.000000015 16 6 0.000000102 -0.000000569 -0.000000037 17 6 -0.000000463 -0.000000942 0.000000057 18 6 -0.000001484 -0.000000889 -0.000000012 19 6 -0.000001355 -0.000000168 0.000000254 20 6 -0.000000791 0.000000446 0.000000100 21 6 -0.000000151 0.000000571 0.000000002 22 6 0.000000378 0.000000071 -0.000000152 23 6 0.000000929 -0.000000767 -0.000000053 24 6 0.000000606 -0.000000693 -0.000000043 25 6 0.000000161 -0.000000960 -0.000000031 26 6 0.000000576 -0.000001287 0.000000111 27 6 0.000000301 -0.000001594 -0.000000104 28 6 -0.000000445 -0.000001290 0.000000169 29 6 -0.000000866 -0.000001140 0.000000087 30 6 -0.000000609 -0.000000568 0.000000117 31 6 -0.000000681 -0.000001876 -0.000000236 32 1 0.000001053 0.000001454 -0.000000052 33 1 -0.000000718 0.000002351 0.000000015 34 1 0.000000623 -0.000000589 -0.000000034 35 1 -0.000001669 -0.000001356 0.000000170 36 1 -0.000000387 0.000000868 -0.000000015 37 1 0.000001656 -0.000001045 -0.000000146 38 1 0.000001205 -0.000001265 -0.000000124 39 1 0.000000677 -0.000001782 -0.000000100 40 1 -0.000001451 -0.000001028 0.000000129 41 1 -0.000000914 -0.000000541 0.000000140 42 1 -0.000000277 0.000001912 0.000000020 43 1 0.000000585 0.000002094 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000074 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 66 DE= 2.27D-12 DEPred=-5.16D-11 R=-4.41D-02 Trust test=-4.41D-02 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00195 0.00273 0.00979 0.01074 Eigenvalues --- 0.01206 0.01474 0.01501 0.01581 0.01798 Eigenvalues --- 0.01878 0.01890 0.01968 0.02031 0.02098 Eigenvalues --- 0.02100 0.02149 0.02153 0.02160 0.02189 Eigenvalues --- 0.02199 0.02212 0.02226 0.02251 0.02376 Eigenvalues --- 0.02452 0.02465 0.02529 0.02552 0.02663 Eigenvalues --- 0.02817 0.03402 0.04861 0.05280 0.05320 Eigenvalues --- 0.05546 0.05843 0.06565 0.06783 0.07148 Eigenvalues --- 0.07628 0.08341 0.09104 0.10078 0.12161 Eigenvalues --- 0.13004 0.15093 0.15833 0.15953 0.15964 Eigenvalues --- 0.15997 0.16000 0.16008 0.16028 0.16130 Eigenvalues --- 0.16652 0.17689 0.18682 0.20313 0.21033 Eigenvalues --- 0.22006 0.22416 0.22820 0.22991 0.23887 Eigenvalues --- 0.23967 0.24262 0.24537 0.24652 0.24987 Eigenvalues --- 0.25012 0.25520 0.25900 0.26134 0.27822 Eigenvalues --- 0.28854 0.30080 0.30637 0.31017 0.32370 Eigenvalues --- 0.32496 0.33286 0.34383 0.34785 0.34990 Eigenvalues --- 0.35088 0.35157 0.35254 0.35363 0.35415 Eigenvalues --- 0.35449 0.35514 0.35616 0.35703 0.35799 Eigenvalues --- 0.35989 0.36065 0.36425 0.40417 0.41424 Eigenvalues --- 0.42082 0.42554 0.44082 0.45820 0.46556 Eigenvalues --- 0.46666 0.47860 0.48540 0.48877 0.49845 Eigenvalues --- 0.50883 0.51265 0.51974 0.52557 0.53602 Eigenvalues --- 0.55166 0.56663 0.57489 0.58128 0.61380 Eigenvalues --- 0.64407 0.67041 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.88548271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52198 0.47802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 -0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.804085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726283 5.241546 7.313094 2 9 0 -1.081853 8.017246 3.886897 3 9 0 3.941686 9.708336 4.064326 4 8 0 3.113898 5.632912 4.849570 5 1 0 3.282460 5.418425 3.910373 6 7 0 5.207432 7.486102 0.927550 7 7 0 4.350336 6.048703 2.434512 8 7 0 4.957698 7.084129 3.062202 9 7 0 2.066888 7.504832 8.473768 10 7 0 -0.539546 9.410701 15.374349 11 6 0 4.524201 6.338775 1.157607 12 6 0 5.457655 7.928329 2.149249 13 6 0 4.960713 7.154496 4.513436 14 6 0 3.562377 6.916833 5.053806 15 6 0 2.450024 8.030575 4.955230 16 6 0 1.092105 7.559639 4.616770 17 6 0 0.152609 8.435614 4.211304 18 6 0 0.395094 9.854231 4.354294 19 6 0 1.684774 10.264460 4.333381 20 6 0 2.693089 9.394720 4.472205 21 6 0 3.118977 7.538259 6.306812 22 6 0 2.337702 6.872019 7.368988 23 6 0 1.066180 5.465763 8.879142 24 6 0 1.345615 6.720371 9.345927 25 6 0 0.942365 7.281869 10.649954 26 6 0 0.409171 6.470512 11.659465 27 6 0 0.024291 7.012879 12.874904 28 6 0 0.175004 8.386312 13.099495 29 6 0 0.713215 9.206762 12.102068 30 6 0 1.092488 8.653115 10.889346 31 6 0 -0.220083 8.952820 14.357602 32 1 0 4.145199 5.699418 0.373707 33 1 0 5.983094 8.833373 2.414277 34 1 0 0.855985 6.508004 4.712387 35 1 0 -0.443530 10.491765 4.629425 36 1 0 3.764701 8.310610 6.711807 37 1 0 0.507962 4.673830 9.356473 38 1 0 0.300797 5.402553 11.506683 39 1 0 -0.386249 6.377450 13.651159 40 1 0 0.830594 10.269942 12.278213 41 1 0 1.509657 9.282282 10.112380 42 1 0 5.360194 8.120771 4.807198 43 1 0 5.603749 6.364712 4.909664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227711 0.000000 3 F 5.951026 5.303509 0.000000 4 O 2.854398 4.920987 4.232130 0.000000 5 H 3.745862 5.079532 4.342996 0.978013 0.000000 6 N 7.611281 6.971007 4.047197 4.816580 4.108289 7 N 5.598010 5.957621 4.026935 2.744844 1.927635 8 N 5.648649 6.166604 2.987139 2.949630 2.510057 9 N 2.566249 5.587174 5.273848 4.211308 5.162875 10 N 9.354126 11.584359 12.169086 11.763941 12.726694 11 C 6.849983 6.457098 4.488015 4.014697 3.157006 12 C 6.914277 6.767014 3.022269 4.248985 3.759342 13 C 4.686043 6.135918 2.786075 2.416388 2.488807 14 C 3.358899 4.913396 2.985873 1.375245 1.905523 15 C 3.723171 3.689941 2.415295 2.490116 2.933939 16 C 3.611910 2.338421 3.611399 2.802520 3.143476 17 C 4.722248 1.343193 3.999816 4.126955 4.357747 18 C 5.639452 2.402986 3.561416 5.045466 5.311339 19 C 5.840383 3.592150 2.339940 4.874432 5.120116 20 C 5.123886 4.060813 1.350450 3.804035 4.058809 21 C 2.868290 4.871590 3.227201 2.398735 3.203645 22 C 1.742240 5.012969 4.640932 2.912960 3.868788 23 C 1.714210 6.003884 7.032098 4.523111 5.440845 24 C 2.542487 6.113550 6.600214 4.952435 5.915376 25 C 3.988995 7.097689 7.632441 6.409295 7.373630 26 C 4.704900 8.064016 8.980440 7.375079 8.331333 27 C 6.080142 9.111343 10.011880 8.709532 9.670613 28 C 6.765978 9.305260 9.877749 9.180391 10.144191 29 C 6.299485 8.492718 8.676399 8.434121 9.383836 30 C 4.982979 7.359781 7.470764 7.048873 7.997828 31 C 8.196767 10.547683 11.128461 10.608482 11.571704 32 H 7.363144 6.710953 5.452844 4.593622 3.651203 33 H 7.417551 7.262792 2.766870 4.940232 4.603651 34 H 3.020763 2.591228 4.492623 2.425443 2.778162 35 H 6.282911 2.661212 4.490347 6.025961 6.335520 36 H 3.733074 5.617408 2.999019 3.325889 4.055283 37 H 2.445814 6.604711 8.071154 5.293667 6.157293 38 H 4.432170 8.173707 9.337265 7.230751 8.160545 39 H 6.776735 9.925403 11.033276 9.501227 10.452849 40 H 7.123161 8.896419 8.801263 9.049876 9.978457 41 H 4.920414 6.860968 6.532629 6.602170 7.519116 42 H 5.270176 6.508275 2.254858 3.352176 3.524763 43 H 4.698161 6.962341 3.828429 2.595862 2.698597 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173663 6.618690 6.149700 0.000000 10 N 15.666584 14.235637 13.682894 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401104 12 C 1.323149 2.200119 1.340192 7.188615 14.596819 13 C 3.609627 2.432543 1.452941 4.917437 12.381549 14 C 4.478422 2.869710 2.437498 3.778673 11.382388 15 C 4.911410 3.727334 3.281424 3.578171 10.927046 16 C 5.527356 4.202528 4.193519 3.978647 11.036948 17 C 6.102118 5.145410 5.122093 4.764390 11.226908 18 C 6.364684 5.814770 5.491842 5.028383 11.068509 19 C 5.632768 5.336997 4.737345 4.990427 11.295109 20 C 4.746506 4.253761 3.529220 4.469486 11.371321 21 C 5.770687 4.327787 3.756944 2.409088 9.955453 22 C 7.078458 5.392366 5.045570 1.301664 8.877458 23 C 9.190187 7.256635 7.183300 2.307281 7.767150 24 C 9.293494 7.566184 7.257042 1.377053 6.865390 25 C 10.618740 8.979335 8.586966 2.459685 5.389610 26 C 11.799522 10.040442 9.745694 3.737180 4.831680 27 C 13.031813 11.342226 10.983291 4.876907 3.509229 28 C 13.201968 11.689298 11.194512 5.074800 2.595171 29 C 12.166696 10.801094 10.209818 4.230078 3.509819 30 C 10.841220 9.427659 8.869371 2.846582 4.832466 31 C 14.559377 13.095141 12.565328 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147437 33 H 2.151080 3.228111 2.128638 7.336152 14.520387 34 H 5.849509 4.196446 4.458596 4.075283 11.137800 35 H 7.394001 6.894896 6.575822 5.477494 10.799598 36 H 6.018215 4.873853 4.030771 2.576112 9.735316 37 H 10.051897 8.035400 8.076356 3.350222 7.729816 38 H 11.846278 9.955932 9.788957 4.091116 5.632962 39 H 13.943048 12.180168 11.882052 5.839028 3.491918 40 H 12.479744 11.274125 10.588543 4.862927 3.493084 41 H 10.062847 8.801997 8.150207 2.480904 5.648367 42 H 3.934185 3.308009 2.069213 4.966788 12.171095 43 H 4.155937 2.792362 2.085199 5.148990 12.511105 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612708 1.517837 0.000000 15 C 4.646110 4.114587 2.695600 1.577171 0.000000 16 C 5.023504 5.028182 3.891137 2.589680 1.476576 17 C 5.729975 5.714274 4.985019 3.826621 2.448591 18 C 6.294979 5.848149 5.306484 4.375992 2.812398 19 C 5.793003 4.945966 4.520628 3.905255 2.441832 20 C 4.866038 3.897339 3.187855 2.689581 1.467407 21 C 5.470624 4.786116 2.599128 1.467242 1.586395 22 C 6.606541 6.172162 3.887694 2.619524 2.679757 23 C 8.505419 8.404805 6.089220 4.792681 4.887778 24 C 8.791906 8.376169 6.050651 4.834763 4.713234 25 C 10.189388 9.647162 7.336225 6.189878 5.938306 26 C 11.280064 10.865387 8.500007 7.333256 7.179530 27 C 12.569751 12.058158 9.710946 8.584686 8.345126 28 C 12.873097 12.166514 9.906604 8.852501 8.463529 29 C 11.938601 11.099672 8.935344 7.939741 7.448303 30 C 10.575423 9.796392 7.606659 6.570278 6.119166 31 C 14.268193 13.502969 11.268639 10.247578 9.817566 32 H 1.080240 3.137377 4.463146 4.870843 5.412787 33 H 3.151287 1.079551 2.875823 4.062033 4.425327 34 H 5.110861 5.455489 4.160087 2.758308 2.217691 35 H 7.347053 6.895394 6.352689 5.385864 3.812644 36 H 5.942568 4.881513 2.756788 2.175435 2.211869 37 H 9.280281 9.329271 7.031053 5.733538 5.866028 38 H 11.216819 10.978812 8.584267 7.387190 7.378836 39 H 13.423966 12.994244 10.615639 9.476131 9.294969 40 H 12.359801 11.379313 9.330362 8.420097 7.827094 41 H 9.896447 8.990625 6.912701 5.949637 5.389551 42 H 4.146554 2.666688 1.086079 2.177712 2.915329 43 H 3.904360 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388956 1.353514 0.000000 20 C 2.439584 2.728002 2.346452 1.338813 0.000000 21 C 2.639111 3.741088 4.073768 3.658352 2.644543 22 C 3.098231 4.146134 4.664300 4.598900 3.857677 23 C 4.748979 5.607436 6.339026 6.638832 6.124102 24 C 4.809736 5.543435 5.970005 6.148269 5.720226 25 C 6.041431 6.588707 6.822894 7.024679 6.759716 26 C 7.159061 7.707305 8.050793 8.348216 8.088509 27 C 8.344815 8.780581 8.989525 9.289111 9.132415 28 C 8.572111 8.888356 8.870274 9.091293 9.043660 29 C 7.673738 7.948151 7.781286 7.900326 7.884798 30 C 6.367173 6.747364 6.681013 6.777014 6.655194 31 C 9.927064 10.166305 10.062661 10.287560 10.315179 32 H 5.548458 6.176949 6.868103 6.524747 5.706274 33 H 5.513180 6.114089 6.002630 4.920014 3.921009 34 H 1.082050 2.112228 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477917 4.394924 4.392595 3.714908 2.709145 37 H 5.579776 6.383578 7.202158 7.607331 7.135661 38 H 7.262926 7.902150 8.425141 8.775523 8.434710 39 H 9.230562 9.676635 9.956415 10.306259 10.140978 40 H 8.130918 8.300569 7.946758 7.990620 8.072711 41 H 5.774389 6.114010 5.892786 5.864483 5.764089 42 H 4.309027 5.251016 5.278469 4.281194 2.974662 43 H 4.676384 5.872927 6.294066 5.558642 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721084 3.028429 2.508349 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209145 4.270242 2.794439 29 C 6.492810 5.521958 4.950446 3.765419 2.422056 30 C 5.133145 4.137122 3.768399 2.486305 1.400057 31 C 8.829808 7.727400 6.620240 5.705447 4.229659 32 H 6.295729 7.319563 9.048612 9.454139 10.879502 33 H 5.003231 6.456389 8.792686 8.603416 9.779698 34 H 2.953768 3.063580 4.300266 4.664175 5.988408 35 H 4.922223 5.323816 6.752778 6.298400 6.962106 36 H 1.085130 2.130201 4.480236 3.914003 4.953069 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288246 4.840334 2.737477 2.738094 2.162735 39 H 8.220311 6.865142 5.070786 4.653168 3.404471 40 H 6.953877 6.157738 5.889764 4.632817 3.404746 41 H 4.484849 3.744492 4.035266 2.679132 2.147664 42 H 2.758844 4.154228 6.486012 6.219166 7.372840 43 H 3.082747 4.119794 6.095440 6.159434 7.451215 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228265 13.598807 12.713553 11.341166 33 H 11.051029 12.175642 12.169950 11.034688 9.786589 34 H 6.961533 8.220297 8.621796 7.868358 6.543107 35 H 8.143650 8.961553 8.749721 7.670052 6.702731 36 H 6.254987 7.325199 7.327634 6.258560 4.970902 37 H 2.922601 4.252580 5.282386 5.303573 4.304193 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613336 9.735870 9.783604 8.717162 7.449110 43 H 8.517902 9.746564 10.031524 9.150150 7.832296 31 32 33 34 35 31 C 0.000000 32 H 15.006320 0.000000 33 H 13.458703 4.166948 0.000000 34 H 10.008258 5.504260 6.080781 0.000000 35 H 9.851686 7.882522 6.997045 4.191179 0.000000 36 H 8.645757 6.865465 4.864496 3.963294 5.177158 37 H 6.622016 9.745328 9.771027 5.005282 7.556368 38 H 4.582952 11.781796 11.257481 6.905991 8.587828 39 H 2.675669 14.045799 13.147913 9.025621 9.915773 40 H 2.676301 13.175491 11.220928 8.449529 7.757355 41 H 4.595917 10.706295 8.914817 6.106048 5.944794 42 H 11.092431 5.195672 2.573301 4.785176 6.271876 43 H 11.396440 4.810914 3.530602 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591378 2.279772 0.000000 39 H 8.313970 4.705981 2.453820 0.000000 40 H 6.590360 6.321164 4.956552 4.303159 0.000000 41 H 4.194433 4.776256 4.296245 4.955347 2.475365 42 H 2.491821 7.491426 8.824359 10.690015 8.997348 43 H 3.227435 6.971387 8.518668 10.596885 9.608816 41 42 43 41 H 0.000000 42 H 6.657379 0.000000 43 H 7.234781 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258427 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8532902444 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8191428219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000007 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2252 2161. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001347 -0.000000234 -0.000000121 2 9 -0.000000276 -0.000001680 0.000000001 3 9 -0.000001254 0.000001140 0.000000148 4 8 0.000001094 0.000000592 -0.000000099 5 1 0.000001208 0.000000793 -0.000000096 6 7 0.000000038 0.000002024 -0.000000021 7 7 0.000000890 0.000001485 -0.000000031 8 7 0.000000288 0.000001750 -0.000000051 9 7 0.000000066 -0.000000130 -0.000000028 10 7 -0.000001021 -0.000001932 0.000000144 11 6 0.000000722 0.000001618 -0.000000097 12 6 -0.000000256 0.000002099 0.000000055 13 6 0.000000265 0.000001676 -0.000000067 14 6 0.000000433 0.000000982 -0.000000020 15 6 -0.000000365 0.000000249 -0.000000051 16 6 0.000000041 -0.000000475 0.000000000 17 6 -0.000000407 -0.000001009 0.000000100 18 6 -0.000001343 -0.000000940 0.000000128 19 6 -0.000001436 -0.000000031 0.000000132 20 6 -0.000000948 0.000000336 0.000000084 21 6 0.000000006 0.000000549 0.000000015 22 6 0.000000392 0.000000062 -0.000000035 23 6 0.000001163 -0.000000748 -0.000000107 24 6 0.000000513 -0.000000576 -0.000000061 25 6 0.000000168 -0.000000888 -0.000000010 26 6 0.000000598 -0.000001241 -0.000000027 27 6 0.000000326 -0.000001456 -0.000000013 28 6 -0.000000450 -0.000001410 0.000000102 29 6 -0.000000915 -0.000001117 0.000000129 30 6 -0.000000577 -0.000000754 0.000000081 31 6 -0.000000709 -0.000001801 -0.000000092 32 1 0.000001052 0.000001443 -0.000000098 33 1 -0.000000705 0.000002378 0.000000050 34 1 0.000000609 -0.000000588 -0.000000046 35 1 -0.000001655 -0.000001334 0.000000127 36 1 -0.000000411 0.000000905 0.000000018 37 1 0.000001647 -0.000001059 -0.000000141 38 1 0.000001247 -0.000001288 -0.000000111 39 1 0.000000705 -0.000001780 -0.000000071 40 1 -0.000001501 -0.000001032 0.000000127 41 1 -0.000000949 -0.000000533 0.000000086 42 1 -0.000000303 0.000001903 0.000000025 43 1 0.000000665 0.000002052 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000023 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 67 DE= -1.91D-11 DEPred=-3.80D-11 R= 5.02D-01 Trust test= 5.02D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00218 0.00271 0.00961 0.01073 Eigenvalues --- 0.01208 0.01454 0.01502 0.01572 0.01798 Eigenvalues --- 0.01881 0.01891 0.01970 0.02028 0.02096 Eigenvalues --- 0.02099 0.02135 0.02151 0.02159 0.02189 Eigenvalues --- 0.02197 0.02212 0.02223 0.02249 0.02372 Eigenvalues --- 0.02457 0.02482 0.02536 0.02554 0.02663 Eigenvalues --- 0.02830 0.03404 0.04599 0.05290 0.05360 Eigenvalues --- 0.05527 0.05825 0.06568 0.06779 0.07148 Eigenvalues --- 0.07574 0.08347 0.09084 0.10051 0.12187 Eigenvalues --- 0.12986 0.14968 0.15817 0.15922 0.15962 Eigenvalues --- 0.15996 0.15999 0.16006 0.16028 0.16128 Eigenvalues --- 0.16655 0.17652 0.18670 0.20344 0.21030 Eigenvalues --- 0.22008 0.22378 0.22827 0.22982 0.23888 Eigenvalues --- 0.23965 0.24264 0.24469 0.24623 0.24971 Eigenvalues --- 0.25009 0.25515 0.25884 0.26120 0.27674 Eigenvalues --- 0.28960 0.29924 0.30505 0.31147 0.32441 Eigenvalues --- 0.32602 0.33278 0.34328 0.34790 0.34991 Eigenvalues --- 0.35061 0.35160 0.35252 0.35367 0.35417 Eigenvalues --- 0.35455 0.35501 0.35626 0.35706 0.35796 Eigenvalues --- 0.35990 0.36060 0.36527 0.40332 0.41160 Eigenvalues --- 0.42057 0.42555 0.44194 0.45818 0.46395 Eigenvalues --- 0.46666 0.47863 0.48665 0.48756 0.49852 Eigenvalues --- 0.50555 0.51154 0.51971 0.52530 0.53596 Eigenvalues --- 0.55024 0.56671 0.57512 0.58108 0.61419 Eigenvalues --- 0.64416 0.67273 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-7.97351570D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55440124D-03 Skip linear search -- no minimum in search direction. 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 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 -0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 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 0.000019 0.000004 NO Predicted change in Energy=-3.824918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726266 5.241555 7.313089 2 9 0 -1.081849 8.017229 3.886860 3 9 0 3.941683 9.708341 4.064338 4 8 0 3.113900 5.632915 4.849576 5 1 0 3.282469 5.418424 3.910381 6 7 0 5.207430 7.486105 0.927558 7 7 0 4.350352 6.048697 2.434522 8 7 0 4.957702 7.084132 3.062211 9 7 0 2.066880 7.504835 8.473768 10 7 0 -0.539514 9.410691 15.374368 11 6 0 4.524214 6.338770 1.157617 12 6 0 5.457647 7.928337 2.149255 13 6 0 4.960712 7.154504 4.513443 14 6 0 3.562375 6.916837 5.053810 15 6 0 2.450017 8.030576 4.955224 16 6 0 1.092104 7.559633 4.616756 17 6 0 0.152608 8.435604 4.211277 18 6 0 0.395086 9.854221 4.354262 19 6 0 1.684765 10.264457 4.333361 20 6 0 2.693081 9.394720 4.472199 21 6 0 3.118966 7.538265 6.306812 22 6 0 2.337690 6.872025 7.368987 23 6 0 1.066165 5.465770 8.879138 24 6 0 1.345606 6.720376 9.345927 25 6 0 0.942363 7.281870 10.649957 26 6 0 0.409155 6.470515 11.659462 27 6 0 0.024283 7.012879 12.874904 28 6 0 0.175018 8.386308 13.099506 29 6 0 0.713243 9.206756 12.102085 30 6 0 1.092507 8.653112 10.889359 31 6 0 -0.220059 8.952813 14.357617 32 1 0 4.145220 5.699406 0.373718 33 1 0 5.983075 8.833389 2.414281 34 1 0 0.855987 6.507998 4.712376 35 1 0 -0.443543 10.491754 4.629378 36 1 0 3.764686 8.310620 6.711807 37 1 0 0.507946 4.673837 9.356468 38 1 0 0.300763 5.402559 11.506672 39 1 0 -0.386267 6.377451 13.651155 40 1 0 0.830639 10.269933 12.278238 41 1 0 1.509687 9.282279 10.112398 42 1 0 5.360190 8.120780 4.807205 43 1 0 5.603749 6.364721 4.909676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227707 0.000000 3 F 5.951020 5.303511 0.000000 4 O 2.854398 4.920984 4.232130 0.000000 5 H 3.745861 5.079529 4.343001 0.978013 0.000000 6 N 7.611275 6.970982 4.047201 4.816576 4.108286 7 N 5.598011 5.957618 4.026947 2.744845 1.927636 8 N 5.648649 6.166594 2.987144 2.949629 2.510056 9 N 2.566249 5.587197 5.273841 4.211307 5.162875 10 N 9.354126 11.584416 12.169080 11.763940 12.726695 11 C 6.849980 6.457084 4.488027 4.014695 3.157004 12 C 6.914274 6.766991 3.022268 4.248982 3.759338 13 C 4.686046 6.135914 2.786073 2.416388 2.488806 14 C 3.358900 4.913395 2.985871 1.375245 1.905524 15 C 3.723168 3.689940 2.415294 2.490117 2.933941 16 C 3.611905 2.338421 3.611401 2.802519 3.143476 17 C 4.722244 1.343193 3.999818 4.126953 4.357745 18 C 5.639449 2.402986 3.561416 5.045465 5.311338 19 C 5.840381 3.592151 2.339940 4.874433 5.120118 20 C 5.123882 4.060813 1.350450 3.804035 4.058811 21 C 2.868290 4.871593 3.227194 2.398734 3.203645 22 C 1.742240 5.012978 4.640925 2.912959 3.868788 23 C 1.714210 6.003894 7.032092 4.523110 5.440845 24 C 2.542487 6.113573 6.600207 4.952434 5.915376 25 C 3.988995 7.097723 7.632435 6.409294 7.373630 26 C 4.704900 8.064041 8.980434 7.375078 8.331332 27 C 6.080142 9.111377 10.011874 8.709531 9.670612 28 C 6.765979 9.305310 9.877743 9.180390 10.144191 29 C 6.299486 8.492777 8.676393 8.434120 9.383837 30 C 4.982980 7.359835 7.470758 7.048873 7.997830 31 C 8.196767 10.547737 11.128455 10.608480 11.571705 32 H 7.363141 6.710941 5.452859 4.593620 3.651202 33 H 7.417547 7.262764 2.766859 4.940228 4.603647 34 H 3.020756 2.591228 4.492624 2.425442 2.778162 35 H 6.282911 2.661210 4.490347 6.025961 6.335519 36 H 3.733076 5.617411 2.999008 3.325888 4.055283 37 H 2.445814 6.604720 8.071148 5.293667 6.157293 38 H 4.432169 8.173718 9.337259 7.230749 8.160543 39 H 6.776735 9.925430 11.033270 9.501226 10.452848 40 H 7.123162 8.896489 8.801258 9.049875 9.978459 41 H 4.920415 6.861030 6.532623 6.602170 7.519119 42 H 5.270180 6.508273 2.254854 3.352176 3.524762 43 H 4.698167 6.962338 3.828427 2.595862 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149699 0.000000 10 N 15.666580 14.235639 13.682890 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401106 12 C 1.323149 2.200119 1.340192 7.188610 14.596812 13 C 3.609627 2.432542 1.452941 4.917435 12.381541 14 C 4.478418 2.869712 2.437497 3.778672 11.382386 15 C 4.911402 3.727339 3.281423 3.578177 10.927057 16 C 5.527341 4.202530 4.193514 3.978660 11.036974 17 C 6.102097 5.145409 5.122085 4.764410 11.226951 18 C 6.364662 5.814770 5.491835 5.028404 11.068556 19 C 5.632753 5.337001 4.737342 4.990441 11.295139 20 C 4.746498 4.253768 3.529219 4.469490 11.371333 21 C 5.770682 4.327789 3.756943 2.409087 9.955452 22 C 7.078454 5.392367 5.045569 1.301664 8.877458 23 C 9.190182 7.256636 7.183300 2.307281 7.767150 24 C 9.293490 7.566186 7.257041 1.377053 6.865390 25 C 10.618736 8.979337 8.586964 2.459685 5.389610 26 C 11.799518 10.040443 9.745693 3.737180 4.831680 27 C 13.031809 11.342227 10.983290 4.876907 3.509229 28 C 13.201964 11.689300 11.194509 5.074799 2.595171 29 C 12.166693 10.801096 10.209814 4.230077 3.509818 30 C 10.841217 9.427662 8.869368 2.846581 4.832465 31 C 14.559374 13.095142 12.565324 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147442 33 H 2.151080 3.228111 2.128638 7.336144 14.520375 34 H 5.849496 4.196447 4.458592 4.075293 11.137823 35 H 7.393977 6.894895 6.575815 5.477522 10.799663 36 H 6.018212 4.873856 4.030771 2.576109 9.735310 37 H 10.051892 8.035401 8.076356 3.350222 7.729817 38 H 11.846274 9.955932 9.788958 4.091118 5.632962 39 H 13.943044 12.180168 11.882051 5.839029 3.491919 40 H 12.479741 11.274128 10.588538 4.862926 3.493084 41 H 10.062844 8.802000 8.150202 2.480902 5.648366 42 H 3.934185 3.308009 2.069213 4.966786 12.171085 43 H 4.155940 2.792358 2.085199 5.148986 12.511091 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646108 4.114578 2.695601 1.577172 0.000000 16 C 5.023498 5.028168 3.891135 2.589680 1.476576 17 C 5.729964 5.714253 4.985016 3.826620 2.448590 18 C 6.294969 5.848128 5.306482 4.375992 2.812398 19 C 5.793000 4.945949 4.520628 3.905256 2.441834 20 C 4.866039 3.897328 3.187855 2.689581 1.467407 21 C 5.470624 4.786111 2.599129 1.467242 1.586395 22 C 6.606540 6.172157 3.887694 2.619524 2.679758 23 C 8.505417 8.404800 6.089221 4.792681 4.887778 24 C 8.791905 8.376164 6.050649 4.834762 4.713238 25 C 10.189388 9.647157 7.336222 6.189877 5.938313 26 C 11.280063 10.865383 8.500006 7.333256 7.179534 27 C 12.569751 12.058153 9.710943 8.584686 8.345132 28 C 12.873098 12.166507 9.906598 8.852500 8.463539 29 C 11.938603 11.099664 8.935335 7.939739 7.448316 30 C 10.575425 9.796385 7.606651 6.570276 6.119178 31 C 14.268194 13.502962 11.268632 10.247577 9.817577 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151286 1.079551 2.875824 4.062027 4.425313 34 H 5.110856 5.455477 4.160086 2.758308 2.217690 35 H 7.347041 6.895372 6.352689 5.385866 3.812646 36 H 5.942567 4.881510 2.756789 2.175434 2.211868 37 H 9.280279 9.329267 7.031054 5.733538 5.866028 38 H 11.216817 10.978809 8.584270 7.387190 7.378837 39 H 13.423964 12.994240 10.615638 9.476130 9.294974 40 H 12.359804 11.379304 9.330350 8.420094 7.827109 41 H 9.896450 8.990616 6.912691 5.949635 5.389566 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904359 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639112 3.741091 4.073773 3.658355 2.644542 22 C 3.098235 4.146142 4.664308 4.598906 3.857677 23 C 4.748982 5.607444 6.339034 6.638837 6.124101 24 C 4.809747 5.543454 5.970025 6.148281 5.720229 25 C 6.041447 6.588734 6.822923 7.024697 6.759722 26 C 7.159071 7.707324 8.050815 8.348230 8.088513 27 C 8.344830 8.780607 8.989553 9.289129 9.132420 28 C 8.572134 8.888394 8.870316 9.091319 9.043670 29 C 7.673767 7.948198 7.781337 7.900359 7.884811 30 C 6.367201 6.747407 6.681060 6.777043 6.655206 31 C 9.927089 10.166347 10.062706 10.287588 10.315190 32 H 5.548454 6.176940 6.868095 6.524746 5.706278 33 H 5.513161 6.114063 6.002602 4.919989 3.920991 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394926 4.392599 3.714910 2.709142 37 H 5.579778 6.383584 7.202165 7.607335 7.135659 38 H 7.262929 7.902158 8.425151 8.775529 8.434711 39 H 9.230574 9.676656 9.956438 10.306274 10.140982 40 H 8.130953 8.300624 7.946818 7.990659 8.072728 41 H 5.774423 6.114062 5.892842 5.864520 5.764105 42 H 4.309027 5.251015 5.278469 4.281195 2.974663 43 H 4.676383 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028429 2.508350 1.400610 27 C 7.279624 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492808 5.521958 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295729 7.319562 9.048610 9.454139 10.879503 33 H 5.003224 6.456383 8.792680 8.603409 9.779690 34 H 2.953769 3.063583 4.300269 4.664185 5.988423 35 H 4.922230 5.323829 6.752792 6.298427 6.962145 36 H 1.085130 2.130201 4.480236 3.914002 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288248 4.840335 2.737476 2.738094 2.162735 39 H 8.220312 6.865142 5.070786 4.653168 3.404471 40 H 6.953875 6.157737 5.889766 4.632817 3.404746 41 H 4.484846 3.744491 4.035268 2.679132 2.147664 42 H 2.758845 4.154229 6.486013 6.219165 7.372836 43 H 3.082749 4.119794 6.095442 6.159431 7.451208 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228265 13.598810 12.713559 11.341171 33 H 11.051023 12.175635 12.169940 11.034676 9.786577 34 H 6.961542 8.220310 8.621816 7.868384 6.543132 35 H 8.143681 8.961592 8.749777 7.670119 6.702792 36 H 6.254987 7.325197 7.327629 6.258551 4.970893 37 H 2.922600 4.252580 5.282387 5.303576 4.304195 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613336 9.735867 9.783597 8.717152 7.449100 43 H 8.517900 9.746559 10.031513 9.150134 7.832282 31 32 33 34 35 31 C 0.000000 32 H 15.006324 0.000000 33 H 13.458692 4.166948 0.000000 34 H 10.008279 5.504257 6.080766 0.000000 35 H 9.851747 7.882512 6.997017 4.191179 0.000000 36 H 8.645751 6.865466 4.864490 3.963294 5.177166 37 H 6.622017 9.745325 9.771021 5.005284 7.556379 38 H 4.582952 11.781793 11.257479 6.905992 8.587845 39 H 2.675669 14.045798 13.147907 9.025630 9.915807 40 H 2.676301 13.175499 11.220913 8.449560 7.757436 41 H 4.595917 10.706302 8.914802 6.106078 5.944867 42 H 11.092422 5.195673 2.573301 4.785176 6.271879 43 H 11.396427 4.810911 3.530609 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591381 2.279767 0.000000 39 H 8.313970 4.705980 2.453819 0.000000 40 H 6.590348 6.321167 4.956552 4.303159 0.000000 41 H 4.194420 4.776259 4.296245 4.955347 2.475365 42 H 2.491823 7.491427 8.824363 10.690014 8.997334 43 H 3.227437 6.971388 8.518672 10.596882 9.608796 41 42 43 41 H 0.000000 42 H 6.657366 0.000000 43 H 7.234763 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258421 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529549066 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8188074921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000004 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1701 218. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001289 -0.000000315 -0.000000112 2 9 -0.000000188 -0.000001658 0.000000068 3 9 -0.000001157 0.000001148 0.000000043 4 8 0.000001104 0.000000644 -0.000000128 5 1 0.000001219 0.000000800 -0.000000098 6 7 0.000000097 0.000002015 -0.000000036 7 7 0.000000793 0.000001518 -0.000000105 8 7 0.000000260 0.000001746 -0.000000076 9 7 0.000000015 -0.000000139 0.000000078 10 7 -0.000001006 -0.000001996 -0.000000011 11 6 0.000000641 0.000001587 -0.000000030 12 6 -0.000000134 0.000002093 0.000000076 13 6 0.000000241 0.000001699 -0.000000011 14 6 0.000000330 0.000000834 -0.000000082 15 6 -0.000000080 0.000000205 0.000000138 16 6 -0.000000041 -0.000000497 -0.000000040 17 6 -0.000000592 -0.000000993 -0.000000028 18 6 -0.000001148 -0.000000719 0.000000146 19 6 -0.000001637 -0.000000329 0.000000167 20 6 -0.000001091 0.000000600 0.000000035 21 6 0.000000034 0.000000617 -0.000000046 22 6 0.000000430 0.000000068 -0.000000027 23 6 0.000001259 -0.000000682 -0.000000070 24 6 0.000000454 -0.000000587 -0.000000057 25 6 0.000000196 -0.000000881 -0.000000006 26 6 0.000000709 -0.000001215 -0.000000116 27 6 0.000000348 -0.000001676 -0.000000060 28 6 -0.000000422 -0.000001498 -0.000000076 29 6 -0.000000862 -0.000000977 -0.000000063 30 6 -0.000000619 -0.000000884 0.000000011 31 6 -0.000000855 -0.000001548 0.000000451 32 1 0.000001045 0.000001457 -0.000000109 33 1 -0.000000690 0.000002376 0.000000055 34 1 0.000000599 -0.000000684 -0.000000059 35 1 -0.000001619 -0.000001380 0.000000189 36 1 -0.000000396 0.000000926 0.000000062 37 1 0.000001644 -0.000001046 -0.000000156 38 1 0.000001252 -0.000001271 -0.000000093 39 1 0.000000687 -0.000001782 -0.000000021 40 1 -0.000001532 -0.000000996 0.000000154 41 1 -0.000000971 -0.000000527 0.000000093 42 1 -0.000000302 0.000001910 0.000000025 43 1 0.000000698 0.000002037 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000058 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 68 DE= -3.64D-12 DEPred=-3.82D-12 R= 9.51D-01 Trust test= 9.51D-01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00260 0.00312 0.00949 0.01074 Eigenvalues --- 0.01211 0.01467 0.01495 0.01577 0.01798 Eigenvalues --- 0.01880 0.01894 0.01967 0.02027 0.02098 Eigenvalues --- 0.02101 0.02127 0.02151 0.02159 0.02189 Eigenvalues --- 0.02197 0.02212 0.02224 0.02249 0.02359 Eigenvalues --- 0.02457 0.02481 0.02532 0.02552 0.02664 Eigenvalues --- 0.02829 0.03407 0.04484 0.05290 0.05328 Eigenvalues --- 0.05521 0.05825 0.06559 0.06772 0.07143 Eigenvalues --- 0.07553 0.08329 0.09059 0.10115 0.12173 Eigenvalues --- 0.13007 0.14899 0.15785 0.15891 0.15961 Eigenvalues --- 0.15994 0.16000 0.16006 0.16029 0.16128 Eigenvalues --- 0.16642 0.17653 0.18673 0.20316 0.21032 Eigenvalues --- 0.22000 0.22259 0.22823 0.22981 0.23891 Eigenvalues --- 0.23972 0.24267 0.24480 0.24631 0.24968 Eigenvalues --- 0.25008 0.25524 0.25850 0.26113 0.27750 Eigenvalues --- 0.28958 0.29825 0.30537 0.31096 0.32430 Eigenvalues --- 0.32505 0.33279 0.34307 0.34783 0.34990 Eigenvalues --- 0.35049 0.35161 0.35242 0.35365 0.35414 Eigenvalues --- 0.35442 0.35476 0.35613 0.35698 0.35796 Eigenvalues --- 0.35990 0.36049 0.36417 0.40274 0.40808 Eigenvalues --- 0.42022 0.42554 0.44149 0.45815 0.46375 Eigenvalues --- 0.46662 0.47856 0.48602 0.48667 0.49859 Eigenvalues --- 0.50378 0.51161 0.51967 0.52536 0.53566 Eigenvalues --- 0.55117 0.56683 0.57506 0.58102 0.61450 Eigenvalues --- 0.64406 0.66931 1.28339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-7.71144219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54537176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.812090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726319 5.241529 7.313106 2 9 0 -1.081853 8.017284 3.886953 3 9 0 3.941703 9.708328 4.064325 4 8 0 3.113890 5.632908 4.849561 5 1 0 3.282439 5.418427 3.910360 6 7 0 5.207425 7.486099 0.927537 7 7 0 4.350303 6.048711 2.434493 8 7 0 4.957689 7.084120 3.062188 9 7 0 2.066899 7.504825 8.473767 10 7 0 -0.539606 9.410717 15.374316 11 6 0 4.524170 6.338786 1.157589 12 6 0 5.457661 7.928314 2.149237 13 6 0 4.960715 7.154478 4.513421 14 6 0 3.562381 6.916823 5.053801 15 6 0 2.450037 8.030576 4.955241 16 6 0 1.092110 7.559653 4.616796 17 6 0 0.152616 8.435640 4.211347 18 6 0 0.395116 9.854253 4.354343 19 6 0 1.684799 10.264470 4.333414 20 6 0 2.693109 9.394721 4.472220 21 6 0 3.118997 7.538247 6.306815 22 6 0 2.337723 6.872008 7.368993 23 6 0 1.066211 5.465748 8.879151 24 6 0 1.345631 6.720363 9.345928 25 6 0 0.942368 7.281866 10.649949 26 6 0 0.409210 6.470505 11.659476 27 6 0 0.024315 7.012877 12.874907 28 6 0 0.174975 8.386319 13.099476 29 6 0 0.713150 9.206774 12.102033 30 6 0 1.092439 8.653121 10.889318 31 6 0 -0.220129 8.952833 14.357575 32 1 0 4.145152 5.699441 0.373687 33 1 0 5.983121 8.833346 2.414268 34 1 0 0.855982 6.508020 4.712410 35 1 0 -0.443498 10.491793 4.629490 36 1 0 3.764732 8.310589 6.711809 37 1 0 0.507997 4.673815 9.356485 38 1 0 0.300879 5.402539 11.506712 39 1 0 -0.386196 6.377444 13.651175 40 1 0 0.830487 10.269961 12.278160 41 1 0 1.509580 9.282292 10.112339 42 1 0 5.360206 8.120748 4.807187 43 1 0 5.603747 6.364686 4.909640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227731 0.000000 3 F 5.951033 5.303509 0.000000 4 O 2.854397 4.920988 4.232130 0.000000 5 H 3.745862 5.079533 4.342992 0.978013 0.000000 6 N 7.611286 6.971034 4.047195 4.816584 4.108293 7 N 5.598008 5.957620 4.026922 2.744843 1.927634 8 N 5.648646 6.166612 2.987135 2.949630 2.510058 9 N 2.566250 5.587138 5.273850 4.211309 5.162874 10 N 9.354125 11.584265 12.169084 11.763942 12.726692 11 C 6.849987 6.457110 4.488005 4.014699 3.157008 12 C 6.914280 6.767039 3.022274 4.248989 3.759346 13 C 4.686035 6.135921 2.786076 2.416388 2.488808 14 C 3.358897 4.913396 2.985874 1.375245 1.905523 15 C 3.723181 3.689941 2.415295 2.490117 2.933938 16 C 3.611926 2.338421 3.611399 2.802521 3.143476 17 C 4.722266 1.343193 3.999816 4.126956 4.357747 18 C 5.639468 2.402987 3.561416 5.045466 5.311338 19 C 5.840396 3.592149 2.339940 4.874432 5.120114 20 C 5.123897 4.060813 1.350450 3.804035 4.058806 21 C 2.868290 4.871586 3.227206 2.398735 3.203645 22 C 1.742240 5.012959 4.640936 2.912960 3.868788 23 C 1.714210 6.003878 7.032104 4.523110 5.440844 24 C 2.542487 6.113517 6.600216 4.952435 5.915375 25 C 3.988995 7.097635 7.632442 6.409295 7.373628 26 C 4.704901 8.063988 8.980441 7.375079 8.331333 27 C 6.080142 9.111298 10.011880 8.709533 9.670612 28 C 6.765978 9.305180 9.877748 9.180391 10.144189 29 C 6.299484 8.492611 8.676396 8.434122 9.383832 30 C 4.982977 7.359684 7.470763 7.048873 7.997825 31 C 8.196767 10.547594 11.128459 10.608483 11.571703 32 H 7.363150 6.710963 5.452832 4.593624 3.651205 33 H 7.417555 7.262824 2.766888 4.940237 4.603655 34 H 3.020779 2.591228 4.492622 2.425444 2.778163 35 H 6.282928 2.661213 4.490347 6.025961 6.335519 36 H 3.733071 5.617404 2.999027 3.325890 4.055283 37 H 2.445814 6.604710 8.071160 5.293666 6.157293 38 H 4.432171 8.173712 9.337266 7.230750 8.160546 39 H 6.776736 9.925374 11.033277 9.501228 10.452850 40 H 7.123160 8.896288 8.801260 9.049876 9.978452 41 H 4.920412 6.860845 6.532626 6.602170 7.519111 42 H 5.270168 6.508277 2.254863 3.352176 3.524763 43 H 4.698146 6.962343 3.828432 2.595862 2.698599 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173667 6.618688 6.149703 0.000000 10 N 15.666587 14.235635 13.682902 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401101 12 C 1.323149 2.200119 1.340192 7.188622 14.596830 13 C 3.609627 2.432543 1.452941 4.917443 12.381566 14 C 4.478426 2.869707 2.437498 3.778673 11.382391 15 C 4.911420 3.727328 3.281425 3.578160 10.927025 16 C 5.527373 4.202524 4.193523 3.978624 11.036901 17 C 6.102141 5.145407 5.122099 4.764359 11.226835 18 C 6.364705 5.814764 5.491847 5.028352 11.068434 19 C 5.632782 5.336988 4.737347 4.990407 11.295061 20 C 4.746514 4.253752 3.529220 4.469477 11.371298 21 C 5.770692 4.327783 3.756944 2.409088 9.955456 22 C 7.078463 5.392363 5.045570 1.301664 8.877459 23 C 9.190192 7.256633 7.183299 2.307281 7.767148 24 C 9.293498 7.566182 7.257043 1.377053 6.865390 25 C 10.618744 8.979332 8.586968 2.459685 5.389610 26 C 11.799525 10.040440 9.745694 3.737177 4.831680 27 C 13.031816 11.342224 10.983293 4.876905 3.509229 28 C 13.201971 11.689296 11.194518 5.074800 2.595171 29 C 12.166699 10.801091 10.209827 4.230080 3.509819 30 C 10.841223 9.427656 8.869379 2.846585 4.832466 31 C 14.559381 13.095138 12.565335 6.476606 1.159951 32 H 2.151121 2.100238 3.131388 8.555106 16.147427 33 H 2.151080 3.228110 2.128638 7.336162 14.520405 34 H 5.849526 4.196444 4.458601 4.075260 11.137754 35 H 7.394023 6.894891 6.575827 5.477457 10.799503 36 H 6.018218 4.873851 4.030770 2.576119 9.735330 37 H 10.051902 8.035399 8.076355 3.350222 7.729812 38 H 11.846280 9.955929 9.788952 4.091111 5.632962 39 H 13.943051 12.180166 11.882052 5.839026 3.491918 40 H 12.479747 11.274122 10.588556 4.862931 3.493085 41 H 10.062850 8.801993 8.150218 2.480910 5.648368 42 H 3.934184 3.308008 2.069212 4.966794 12.171115 43 H 4.155934 2.792368 2.085200 5.149001 12.511137 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481025 2.536758 0.000000 14 C 4.054582 3.612713 1.517837 0.000000 15 C 4.646110 4.114599 2.695599 1.577171 0.000000 16 C 5.023510 5.028200 3.891138 2.589680 1.476577 17 C 5.729983 5.714296 4.985021 3.826621 2.448591 18 C 6.294985 5.848171 5.306485 4.375992 2.812397 19 C 5.793003 4.945983 4.520628 3.905254 2.441832 20 C 4.866035 3.897351 3.187855 2.689581 1.467408 21 C 5.470625 4.786121 2.599127 1.467242 1.586395 22 C 6.606542 6.172167 3.887694 2.619524 2.679755 23 C 8.505421 8.404808 6.089217 4.792680 4.887779 24 C 8.791905 8.376175 6.050654 4.834763 4.713226 25 C 10.189386 9.647169 7.336233 6.189878 5.938293 26 C 11.280065 10.865390 8.500006 7.333254 7.179523 27 C 12.569750 12.058162 9.710950 8.584686 8.345115 28 C 12.873093 12.166522 9.906618 8.852503 8.463511 29 C 11.938595 11.099684 8.935365 7.939745 7.448278 30 C 10.575418 9.796403 7.606678 6.570281 6.119142 31 C 14.268189 13.502979 11.268655 10.247581 9.817546 32 H 1.080240 3.137377 4.463147 4.870843 5.412785 33 H 3.151287 1.079552 2.875822 4.062041 4.425344 34 H 5.110869 5.455505 4.160088 2.758308 2.217691 35 H 7.347059 6.895416 6.352689 5.385862 3.812643 36 H 5.942567 4.881517 2.756787 2.175435 2.211868 37 H 9.280284 9.329275 7.031050 5.733536 5.866030 38 H 11.216821 10.978810 8.584257 7.387185 7.378836 39 H 13.423966 12.994246 10.615639 9.476129 9.294962 40 H 12.359794 11.379328 9.330390 8.420102 7.827063 41 H 9.896440 8.990639 6.912728 5.949642 5.389519 42 H 4.146554 2.666688 1.086080 2.177712 2.915328 43 H 3.904362 3.175862 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728002 2.346452 1.338813 0.000000 21 C 2.639109 3.741085 4.073766 3.658351 2.644545 22 C 3.098225 4.146126 4.664292 4.598897 3.857677 23 C 4.748977 5.607433 6.339024 6.638833 6.124105 24 C 4.809717 5.543409 5.969981 6.148254 5.720220 25 C 6.041401 6.588664 6.822852 7.024653 6.759703 26 C 7.159046 7.707283 8.050771 8.348202 8.088503 27 C 8.344792 8.780546 8.989490 9.289089 9.132404 28 C 8.572069 8.888294 8.870210 9.091252 9.043640 29 C 7.673681 7.948067 7.781199 7.900270 7.884770 30 C 6.367119 6.747285 6.680933 6.776962 6.655168 31 C 9.927019 10.166237 10.062591 10.287514 10.315157 32 H 5.548462 6.176954 6.868104 6.524743 5.706268 33 H 5.513203 6.114119 6.002661 4.920042 3.921031 34 H 1.082050 2.112228 3.396747 3.865423 3.430126 35 H 3.309939 2.181276 1.088777 2.160783 3.326650 36 H 3.477916 4.394921 4.392592 3.714908 2.709147 37 H 5.579777 6.383578 7.202160 7.607335 7.135665 38 H 7.262929 7.902153 8.425142 8.775524 8.434711 39 H 9.230548 9.676613 9.956392 10.306244 10.140971 40 H 8.130849 8.300464 7.946649 7.990548 8.072676 41 H 5.774319 6.113909 5.892681 5.864414 5.764055 42 H 4.309028 5.251017 5.278469 4.281194 2.974663 43 H 4.676385 5.872929 6.294067 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588826 2.539556 1.475932 0.000000 26 C 6.093767 4.721082 3.028431 2.508349 1.400610 27 C 7.279623 5.973843 4.409674 3.779568 2.421903 28 C 7.451626 6.309442 5.209144 4.270242 2.794439 29 C 6.492814 5.521959 4.950443 3.765419 2.422056 30 C 5.133149 4.137123 3.768396 2.486305 1.400057 31 C 8.829810 7.727401 6.620238 5.705447 4.229659 32 H 6.295730 7.319564 9.048614 9.454138 10.879497 33 H 5.003240 6.456397 8.792691 8.603425 9.779709 34 H 2.953766 3.063572 4.300262 4.664155 5.988378 35 H 4.922218 5.323806 6.752775 6.298370 6.962054 36 H 1.085130 2.130202 4.480235 3.914007 4.953076 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288240 4.840330 2.737481 2.738093 2.162735 39 H 8.220308 6.865140 5.070788 4.653168 3.404471 40 H 6.953883 6.157740 5.889761 4.632817 3.404746 41 H 4.484856 3.744495 4.035262 2.679131 2.147663 42 H 2.758842 4.154228 6.486009 6.219169 7.372848 43 H 3.082746 4.119794 6.095436 6.159441 7.451229 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435221 2.454173 3.720412 32 H 11.913053 13.228262 13.598799 12.713540 11.341154 33 H 11.051034 12.175650 12.169965 11.034710 9.786609 34 H 6.961518 8.220275 8.621755 7.868303 6.543055 35 H 8.143622 8.961508 8.749639 7.669942 6.702631 36 H 6.254985 7.325200 7.327645 6.258579 4.970921 37 H 2.922605 4.252582 5.282383 5.303568 4.304187 38 H 1.084262 2.131111 3.384626 3.872541 3.402062 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871439 3.392186 2.144501 1.083309 42 H 8.613334 9.735873 9.783620 8.717188 7.449133 43 H 8.517904 9.746574 10.031549 9.150186 7.832329 31 32 33 34 35 31 C 0.000000 32 H 15.006311 0.000000 33 H 13.458720 4.166949 0.000000 34 H 10.008213 5.504267 6.080801 0.000000 35 H 9.851595 7.882525 6.997077 4.191178 0.000000 36 H 8.645770 6.865465 4.864502 3.963292 5.177153 37 H 6.622013 9.745331 9.771032 5.005281 7.556368 38 H 4.582953 11.781801 11.257479 6.905995 8.587828 39 H 2.675669 14.045800 13.147917 9.025607 9.915743 40 H 2.676301 13.175474 11.220956 8.449463 7.757216 41 H 4.595918 10.706279 8.914842 6.105982 5.944665 42 H 11.092449 5.195672 2.573301 4.785176 6.271875 43 H 11.396469 4.810917 3.530593 4.754021 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591368 2.279783 0.000000 39 H 8.313968 4.705985 2.453821 0.000000 40 H 6.590386 6.321157 4.956552 4.303159 0.000000 41 H 4.194463 4.776248 4.296245 4.955347 2.475365 42 H 2.491819 7.491422 8.824346 10.690013 8.997383 43 H 3.227433 6.971381 8.518655 10.596887 9.608863 41 42 43 41 H 0.000000 42 H 6.657413 0.000000 43 H 7.234826 1.775828 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258437 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8539311992 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8197837601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000005 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3070 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2252 2161. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001437 -0.000000187 -0.000000068 2 9 -0.000000263 -0.000001635 0.000000011 3 9 -0.000001206 0.000001051 0.000000133 4 8 0.000000994 0.000000561 -0.000000133 5 1 0.000001183 0.000000792 -0.000000083 6 7 0.000000038 0.000002086 -0.000000008 7 7 0.000000810 0.000001334 0.000000077 8 7 0.000000360 0.000001666 -0.000000111 9 7 0.000000120 -0.000000036 -0.000000020 10 7 -0.000001027 -0.000001876 0.000000232 11 6 0.000000857 0.000001786 -0.000000058 12 6 -0.000000346 0.000002173 -0.000000179 13 6 0.000000294 0.000001688 -0.000000065 14 6 0.000000661 0.000001129 0.000000101 15 6 -0.000000444 0.000000148 -0.000000066 16 6 0.000000097 -0.000000539 0.000000010 17 6 -0.000000506 -0.000000970 0.000000086 18 6 -0.000001464 -0.000000871 0.000000030 19 6 -0.000001375 -0.000000086 0.000000202 20 6 -0.000000895 0.000000304 0.000000165 21 6 0.000000003 0.000000602 -0.000000078 22 6 0.000000300 0.000000073 -0.000000135 23 6 0.000000931 -0.000000804 -0.000000096 24 6 0.000000621 -0.000000675 -0.000000033 25 6 0.000000138 -0.000000962 -0.000000038 26 6 0.000000557 -0.000001331 0.000000111 27 6 0.000000278 -0.000001588 -0.000000042 28 6 -0.000000441 -0.000001275 0.000000180 29 6 -0.000000870 -0.000001094 0.000000094 30 6 -0.000000596 -0.000000543 0.000000133 31 6 -0.000000661 -0.000001956 -0.000000349 32 1 0.000001063 0.000001449 -0.000000025 33 1 -0.000000720 0.000002330 0.000000047 34 1 0.000000634 -0.000000565 -0.000000032 35 1 -0.000001665 -0.000001377 0.000000128 36 1 -0.000000406 0.000000842 -0.000000005 37 1 0.000001670 -0.000001028 -0.000000146 38 1 0.000001218 -0.000001240 -0.000000111 39 1 0.000000694 -0.000001776 -0.000000113 40 1 -0.000001447 -0.000001050 0.000000123 41 1 -0.000000921 -0.000000547 0.000000145 42 1 -0.000000286 0.000001896 0.000000023 43 1 0.000000578 0.000002103 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002330 RMS 0.000000890 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 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 69 DE= 5.68D-11 DEPred=-3.81D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00193 0.00275 0.00982 0.01075 Eigenvalues --- 0.01209 0.01472 0.01505 0.01580 0.01800 Eigenvalues --- 0.01877 0.01892 0.01970 0.02033 0.02098 Eigenvalues --- 0.02100 0.02147 0.02152 0.02159 0.02189 Eigenvalues --- 0.02200 0.02212 0.02226 0.02252 0.02382 Eigenvalues --- 0.02453 0.02469 0.02536 0.02559 0.02669 Eigenvalues --- 0.02819 0.03409 0.04878 0.05286 0.05328 Eigenvalues --- 0.05531 0.05847 0.06566 0.06817 0.07173 Eigenvalues --- 0.07628 0.08347 0.09112 0.10097 0.12171 Eigenvalues --- 0.12993 0.15133 0.15833 0.15943 0.15962 Eigenvalues --- 0.15996 0.16000 0.16007 0.16030 0.16127 Eigenvalues --- 0.16658 0.17695 0.18699 0.20260 0.21022 Eigenvalues --- 0.22008 0.22425 0.22852 0.22994 0.23897 Eigenvalues --- 0.23973 0.24269 0.24537 0.24653 0.24986 Eigenvalues --- 0.25011 0.25530 0.25925 0.26165 0.27786 Eigenvalues --- 0.28815 0.30072 0.30615 0.31035 0.32401 Eigenvalues --- 0.32482 0.33286 0.34381 0.34787 0.34989 Eigenvalues --- 0.35088 0.35161 0.35256 0.35364 0.35417 Eigenvalues --- 0.35452 0.35510 0.35613 0.35700 0.35797 Eigenvalues --- 0.35990 0.36062 0.36446 0.40447 0.41328 Eigenvalues --- 0.42089 0.42554 0.44166 0.45821 0.46562 Eigenvalues --- 0.46674 0.47870 0.48658 0.48881 0.49859 Eigenvalues --- 0.50858 0.51205 0.51954 0.52557 0.53613 Eigenvalues --- 0.55097 0.56685 0.57493 0.58147 0.61404 Eigenvalues --- 0.64422 0.67251 1.28472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.45873321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48200 0.51800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 0.00000 -0.00000 2.77269 R23 2.79033 -0.00000 -0.00000 0.00000 -0.00000 2.79033 R24 2.77300 -0.00000 -0.00000 0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 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D90 0.02182 -0.00000 -0.00000 0.00000 -0.00000 0.02181 D91 0.00899 0.00000 -0.00000 0.00000 -0.00000 0.00899 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 0.00000 -0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 -0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 -0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 D105 0.00337 0.00000 -0.00000 0.00000 0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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 0.000029 0.000004 NO Predicted change in Energy=-3.386611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726292 5.241543 7.313096 2 9 0 -1.081854 8.017255 3.886914 3 9 0 3.941688 9.708334 4.064322 4 8 0 3.113897 5.632911 4.849569 5 1 0 3.282455 5.418426 3.910370 6 7 0 5.207431 7.486101 0.927547 7 7 0 4.350328 6.048705 2.434507 8 7 0 4.957697 7.084127 3.062198 9 7 0 2.066891 7.504830 8.473767 10 7 0 -0.539563 9.410705 15.374340 11 6 0 4.524193 6.338778 1.157603 12 6 0 5.457658 7.928325 2.149245 13 6 0 4.960714 7.154493 4.513432 14 6 0 3.562379 6.916831 5.053805 15 6 0 2.450027 8.030574 4.955232 16 6 0 1.092106 7.559641 4.616776 17 6 0 0.152609 8.435619 4.211317 18 6 0 0.395098 9.854235 4.354310 19 6 0 1.684778 10.264462 4.333391 20 6 0 2.693093 9.394719 4.472208 21 6 0 3.118982 7.538257 6.306813 22 6 0 2.337707 6.872017 7.368989 23 6 0 1.066187 5.465760 8.879143 24 6 0 1.345620 6.720370 9.345927 25 6 0 0.942367 7.281869 10.649953 26 6 0 0.409179 6.470511 11.659467 27 6 0 0.024294 7.012879 12.874903 28 6 0 0.174996 8.386314 13.099490 29 6 0 0.713201 9.206764 12.102060 30 6 0 1.092478 8.653116 10.889340 31 6 0 -0.220095 8.952824 14.357595 32 1 0 4.145187 5.699424 0.373702 33 1 0 5.983103 8.833366 2.414273 34 1 0 0.855985 6.508006 4.712391 35 1 0 -0.443523 10.491770 4.629447 36 1 0 3.764709 8.310606 6.711807 37 1 0 0.507970 4.673827 9.356475 38 1 0 0.300814 5.402551 11.506689 39 1 0 -0.386240 6.377449 13.651161 40 1 0 0.830572 10.269946 12.278201 41 1 0 1.509643 9.282284 10.112371 42 1 0 5.360197 8.120767 4.807194 43 1 0 5.603749 6.364707 4.909659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227713 0.000000 3 F 5.951028 5.303508 0.000000 4 O 2.854398 4.920988 4.232129 0.000000 5 H 3.745861 5.079533 4.342994 0.978013 0.000000 6 N 7.611282 6.971018 4.047195 4.816581 4.108290 7 N 5.598009 5.957623 4.026930 2.744844 1.927635 8 N 5.648648 6.166608 2.987137 2.949630 2.510058 9 N 2.566249 5.587164 5.273851 4.211308 5.162874 10 N 9.354126 11.584332 12.169088 11.763941 12.726693 11 C 6.849984 6.457104 4.488010 4.014698 3.157007 12 C 6.914278 6.767024 3.022270 4.248986 3.759343 13 C 4.686042 6.135920 2.786075 2.416388 2.488808 14 C 3.358899 4.913396 2.985873 1.375245 1.905523 15 C 3.723173 3.689941 2.415295 2.490116 2.933938 16 C 3.611913 2.338421 3.611399 2.802520 3.143476 17 C 4.722249 1.343193 3.999816 4.126956 4.357747 18 C 5.639453 2.402986 3.561416 5.045466 5.311339 19 C 5.840383 3.592149 2.339940 4.874431 5.120115 20 C 5.123888 4.060813 1.350450 3.804035 4.058808 21 C 2.868290 4.871588 3.227204 2.398735 3.203645 22 C 1.742240 5.012965 4.640934 2.912960 3.868788 23 C 1.714210 6.003879 7.032101 4.523110 5.440844 24 C 2.542487 6.113539 6.600216 4.952435 5.915375 25 C 3.988995 7.097673 7.632444 6.409295 7.373629 26 C 4.704900 8.064005 8.980442 7.375079 8.331332 27 C 6.080142 9.111327 10.011883 8.709532 9.670612 28 C 6.765978 9.305237 9.877751 9.180390 10.144190 29 C 6.299485 8.492690 8.676401 8.434121 9.383835 30 C 4.982978 7.359756 7.470766 7.048873 7.997827 31 C 8.196767 10.547657 11.128464 10.608482 11.571704 32 H 7.363145 6.710958 5.452838 4.593622 3.651204 33 H 7.417553 7.262804 2.766876 4.940234 4.603653 34 H 3.020766 2.591229 4.492622 2.425443 2.778161 35 H 6.282910 2.661212 4.490347 6.025961 6.335520 36 H 3.733074 5.617406 2.999024 3.325889 4.055283 37 H 2.445814 6.604706 8.071156 5.293666 6.157293 38 H 4.432170 8.173702 9.337267 7.230750 8.160545 39 H 6.776735 9.925390 11.033278 9.501227 10.452849 40 H 7.123161 8.896386 8.801265 9.049876 9.978456 41 H 4.920414 6.860938 6.532631 6.602170 7.519115 42 H 5.270175 6.508276 2.254860 3.352177 3.524763 43 H 4.698158 6.962343 3.828430 2.595862 2.698598 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173664 6.618689 6.149701 0.000000 10 N 15.666585 14.235636 13.682897 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401103 12 C 1.323149 2.200119 1.340192 7.188618 14.596823 13 C 3.609627 2.432543 1.452941 4.917439 12.381554 14 C 4.478423 2.869708 2.437498 3.778673 11.382389 15 C 4.911413 3.727331 3.281424 3.578169 10.927041 16 C 5.527361 4.202527 4.193521 3.978642 11.036936 17 C 6.102127 5.145410 5.122096 4.764381 11.226887 18 C 6.364694 5.814770 5.491845 5.028372 11.068485 19 C 5.632775 5.336995 4.737347 4.990420 11.295094 20 C 4.746509 4.253758 3.529220 4.469484 11.371315 21 C 5.770688 4.327785 3.756944 2.409088 9.955454 22 C 7.078460 5.392364 5.045570 1.301664 8.877458 23 C 9.190189 7.256634 7.183300 2.307281 7.767149 24 C 9.293496 7.566183 7.257042 1.377053 6.865390 25 C 10.618741 8.979334 8.586966 2.459685 5.389610 26 C 11.799524 10.040441 9.745694 3.737179 4.831680 27 C 13.031814 11.342225 10.983292 4.876906 3.509229 28 C 13.201969 11.689297 11.194514 5.074800 2.595171 29 C 12.166698 10.801093 10.209820 4.230078 3.509819 30 C 10.841222 9.427658 8.869373 2.846583 4.832466 31 C 14.559379 13.095140 12.565331 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555107 16.147434 33 H 2.151080 3.228111 2.128638 7.336156 14.520393 34 H 5.849513 4.196444 4.458597 4.075279 11.137790 35 H 7.394011 6.894896 6.575825 5.477480 10.799567 36 H 6.018216 4.873852 4.030771 2.576114 9.735320 37 H 10.051898 8.035399 8.076356 3.350222 7.729814 38 H 11.846279 9.955930 9.788956 4.091115 5.632962 39 H 13.943049 12.180167 11.882053 5.839028 3.491918 40 H 12.479746 11.274124 10.588546 4.862928 3.493084 41 H 10.062849 8.801995 8.150209 2.480906 5.648367 42 H 3.934184 3.308009 2.069213 4.966790 12.171100 43 H 4.155936 2.792364 2.085200 5.148992 12.511113 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612709 1.517837 0.000000 15 C 4.646109 4.114591 2.695599 1.577171 0.000000 16 C 5.023506 5.028188 3.891138 2.589680 1.476577 17 C 5.729979 5.714282 4.985020 3.826621 2.448591 18 C 6.294983 5.848158 5.306485 4.375992 2.812398 19 C 5.793005 4.945973 4.520628 3.905254 2.441832 20 C 4.866037 3.897343 3.187855 2.689580 1.467407 21 C 5.470624 4.786118 2.599128 1.467242 1.586395 22 C 6.606541 6.172163 3.887694 2.619524 2.679757 23 C 8.505419 8.404806 6.089220 4.792681 4.887777 24 C 8.791905 8.376171 6.050652 4.834763 4.713232 25 C 10.189387 9.647165 7.336227 6.189878 5.938304 26 C 11.280064 10.865389 8.500007 7.333256 7.179528 27 C 12.569751 12.058160 9.710947 8.584687 8.345123 28 C 12.873096 12.166517 9.906608 8.852502 8.463525 29 C 11.938599 11.099675 8.935349 7.939742 7.448298 30 C 10.575421 9.796396 7.606663 6.570279 6.119162 31 C 14.268192 13.502973 11.268643 10.247579 9.817562 32 H 1.080240 3.137377 4.463146 4.870842 5.412785 33 H 3.151286 1.079552 2.875823 4.062036 4.425332 34 H 5.110862 5.455494 4.160088 2.758308 2.217691 35 H 7.347058 6.895403 6.352689 5.385863 3.812644 36 H 5.942568 4.881515 2.756788 2.175435 2.211869 37 H 9.280281 9.329273 7.031053 5.733537 5.866028 38 H 11.216819 10.978812 8.584266 7.387189 7.378836 39 H 13.423965 12.994245 10.615640 9.476131 9.294967 40 H 12.359799 11.379317 9.330368 8.420098 7.827088 41 H 9.896445 8.990629 6.912707 5.949638 5.389545 42 H 4.146554 2.666688 1.086080 2.177712 2.915329 43 H 3.904361 3.175866 1.092818 2.119626 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728002 2.346452 1.338813 0.000000 21 C 2.639111 3.741087 4.073766 3.658350 2.644543 22 C 3.098229 4.146131 4.664295 4.598897 3.857677 23 C 4.748977 5.607432 6.339021 6.638829 6.124102 24 C 4.809731 5.543427 5.969995 6.148262 5.720225 25 C 6.041424 6.588694 6.822880 7.024670 6.759713 26 C 7.159056 7.707296 8.050782 8.348209 8.088507 27 C 8.344809 8.780569 8.989511 9.289102 9.132412 28 C 8.572101 8.888338 8.870254 9.091280 9.043655 29 C 7.673725 7.948129 7.781262 7.900310 7.884792 30 C 6.367161 6.747344 6.680991 6.776999 6.655188 31 C 9.927053 10.166286 10.062639 10.287545 10.315174 32 H 5.548458 6.176952 6.868105 6.524747 5.706272 33 H 5.513188 6.114100 6.002642 4.920025 3.921017 34 H 1.082050 2.112228 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477917 4.394922 4.392592 3.714906 2.709145 37 H 5.579775 6.383574 7.202154 7.607328 7.135661 38 H 7.262925 7.902147 8.425135 8.775519 8.434710 39 H 9.230558 9.676625 9.956403 10.306251 10.140976 40 H 8.130903 8.300543 7.946729 7.990601 8.072704 41 H 5.774375 6.113986 5.892759 5.864465 5.764082 42 H 4.309028 5.251016 5.278469 4.281194 2.974662 43 H 4.676384 5.872928 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721083 3.028429 2.508349 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209144 4.270242 2.794439 29 C 6.492811 5.521958 4.950445 3.765419 2.422056 30 C 5.133146 4.137122 3.768398 2.486305 1.400057 31 C 8.829809 7.727400 6.620239 5.705447 4.229659 32 H 6.295729 7.319563 9.048611 9.454138 10.879500 33 H 5.003235 6.456392 8.792688 8.603419 9.779702 34 H 2.953769 3.063579 4.300265 4.664171 5.988402 35 H 4.922219 5.323809 6.752771 6.298387 6.962086 36 H 1.085130 2.130202 4.480236 3.914004 4.953070 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288245 4.840333 2.737478 2.738094 2.162735 39 H 8.220311 6.865141 5.070786 4.653168 3.404471 40 H 6.953879 6.157738 5.889763 4.632817 3.404746 41 H 4.484850 3.744493 4.035265 2.679132 2.147664 42 H 2.758844 4.154229 6.486012 6.219167 7.372842 43 H 3.082747 4.119794 6.095440 6.159435 7.451218 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913052 13.228263 13.598804 12.713549 11.341162 33 H 11.051032 12.175645 12.169955 11.034695 9.786595 34 H 6.961530 8.220292 8.621787 7.868347 6.543097 35 H 8.143635 8.961533 8.749694 7.670019 6.702701 36 H 6.254987 7.325199 7.327637 6.258564 4.970906 37 H 2.922602 4.252580 5.282385 5.303572 4.304192 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613336 9.735872 9.783608 8.717168 7.449115 43 H 8.517903 9.746567 10.031530 9.150158 7.832303 31 32 33 34 35 31 C 0.000000 32 H 15.006317 0.000000 33 H 13.458709 4.166948 0.000000 34 H 10.008248 5.504260 6.080787 0.000000 35 H 9.851656 7.882526 6.997058 4.191179 0.000000 36 H 8.645760 6.865465 4.864498 3.963294 5.177153 37 H 6.622015 9.745327 9.771029 5.005281 7.556361 38 H 4.582952 11.781796 11.257482 6.905992 8.587819 39 H 2.675669 14.045799 13.147916 9.025617 9.915757 40 H 2.676301 13.175487 11.220936 8.449516 7.757317 41 H 4.595917 10.706291 8.914824 6.106036 5.944760 42 H 11.092436 5.195672 2.573301 4.785176 6.271875 43 H 11.396447 4.810915 3.530599 4.754021 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591376 2.279774 0.000000 39 H 8.313970 4.705982 2.453820 0.000000 40 H 6.590366 6.321163 4.956552 4.303159 0.000000 41 H 4.194439 4.776254 4.296245 4.955347 2.475365 42 H 2.491821 7.491426 8.824357 10.690016 8.997356 43 H 3.227434 6.971386 8.518666 10.596886 9.608826 41 42 43 41 H 0.000000 42 H 6.657387 0.000000 43 H 7.234790 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258430 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8535199235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8193724948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000001 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2028 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3230 3104. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001359 -0.000000264 -0.000000125 2 9 -0.000000228 -0.000001658 0.000000017 3 9 -0.000001336 0.000001100 0.000000175 4 8 0.000001105 0.000000585 -0.000000128 5 1 0.000001202 0.000000805 -0.000000064 6 7 0.000000065 0.000002038 0.000000015 7 7 0.000000884 0.000001502 -0.000000033 8 7 0.000000309 0.000001766 -0.000000071 9 7 0.000000025 -0.000000138 -0.000000013 10 7 -0.000001011 -0.000001956 0.000000084 11 6 0.000000691 0.000001598 -0.000000103 12 6 -0.000000262 0.000002095 0.000000053 13 6 0.000000281 0.000001697 -0.000000093 14 6 0.000000381 0.000000873 -0.000000029 15 6 -0.000000280 0.000000419 -0.000000047 16 6 -0.000000008 -0.000000472 -0.000000004 17 6 -0.000000500 -0.000001089 0.000000078 18 6 -0.000001287 -0.000000886 0.000000114 19 6 -0.000001310 -0.000000174 0.000000146 20 6 -0.000000995 0.000000441 0.000000036 21 6 0.000000052 0.000000576 0.000000021 22 6 0.000000369 0.000000058 -0.000000035 23 6 0.000001185 -0.000000707 -0.000000094 24 6 0.000000494 -0.000000575 -0.000000035 25 6 0.000000181 -0.000000865 -0.000000033 26 6 0.000000640 -0.000001219 -0.000000064 27 6 0.000000328 -0.000001572 -0.000000010 28 6 -0.000000426 -0.000001473 0.000000002 29 6 -0.000000887 -0.000001043 0.000000005 30 6 -0.000000596 -0.000000820 0.000000057 31 6 -0.000000784 -0.000001689 0.000000165 32 1 0.000001043 0.000001442 -0.000000102 33 1 -0.000000699 0.000002361 0.000000052 34 1 0.000000606 -0.000000619 -0.000000046 35 1 -0.000001689 -0.000001321 0.000000149 36 1 -0.000000409 0.000000896 0.000000031 37 1 0.000001656 -0.000001056 -0.000000142 38 1 0.000001267 -0.000001290 -0.000000094 39 1 0.000000717 -0.000001776 -0.000000047 40 1 -0.000001525 -0.000001011 0.000000142 41 1 -0.000000972 -0.000000534 0.000000097 42 1 -0.000000301 0.000001905 0.000000030 43 1 0.000000666 0.000002045 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000888 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 0.000000036 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 70 DE= -5.64D-11 DEPred=-3.39D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00260 0.00289 0.00958 0.01073 Eigenvalues --- 0.01202 0.01449 0.01504 0.01573 0.01799 Eigenvalues --- 0.01881 0.01892 0.01967 0.02030 0.02097 Eigenvalues --- 0.02098 0.02126 0.02151 0.02159 0.02189 Eigenvalues --- 0.02197 0.02212 0.02224 0.02250 0.02367 Eigenvalues --- 0.02457 0.02487 0.02542 0.02554 0.02666 Eigenvalues --- 0.02828 0.03409 0.04506 0.05296 0.05346 Eigenvalues --- 0.05522 0.05815 0.06563 0.06759 0.07166 Eigenvalues --- 0.07552 0.08355 0.09066 0.10068 0.12171 Eigenvalues --- 0.13008 0.14879 0.15804 0.15896 0.15962 Eigenvalues --- 0.15994 0.15999 0.16006 0.16030 0.16126 Eigenvalues --- 0.16638 0.17649 0.18679 0.20265 0.21033 Eigenvalues --- 0.22004 0.22298 0.22839 0.22990 0.23893 Eigenvalues --- 0.23966 0.24269 0.24451 0.24625 0.24971 Eigenvalues --- 0.25010 0.25534 0.25903 0.26136 0.27677 Eigenvalues --- 0.28921 0.29849 0.30498 0.31126 0.32424 Eigenvalues --- 0.32620 0.33277 0.34308 0.34776 0.34989 Eigenvalues --- 0.35053 0.35164 0.35244 0.35365 0.35417 Eigenvalues --- 0.35454 0.35484 0.35620 0.35707 0.35795 Eigenvalues --- 0.35991 0.36052 0.36532 0.40307 0.40958 Eigenvalues --- 0.42040 0.42555 0.44193 0.45820 0.46364 Eigenvalues --- 0.46664 0.47854 0.48584 0.48749 0.49869 Eigenvalues --- 0.50473 0.51134 0.51918 0.52515 0.53575 Eigenvalues --- 0.55002 0.56681 0.57494 0.58088 0.61422 Eigenvalues --- 0.64425 0.67314 1.28407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.47845350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58827820D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79033 0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 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3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000030 0.000004 NO Predicted change in Energy=-1.120435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726315 5.241531 7.313106 2 9 0 -1.081846 8.017288 3.886932 3 9 0 3.941713 9.708329 4.064342 4 8 0 3.113886 5.632909 4.849563 5 1 0 3.282440 5.418426 3.910364 6 7 0 5.207410 7.486101 0.927540 7 7 0 4.350311 6.048701 2.434499 8 7 0 4.957688 7.084117 3.062191 9 7 0 2.066894 7.504827 8.473767 10 7 0 -0.539597 9.410709 15.374324 11 6 0 4.524169 6.338779 1.157594 12 6 0 5.457646 7.928318 2.149239 13 6 0 4.960715 7.154476 4.513424 14 6 0 3.562380 6.916824 5.053804 15 6 0 2.450037 8.030580 4.955242 16 6 0 1.092112 7.559658 4.616792 17 6 0 0.152622 8.435644 4.211332 18 6 0 0.395123 9.854257 4.354320 19 6 0 1.684807 10.264475 4.333401 20 6 0 2.693113 9.394723 4.472221 21 6 0 3.118996 7.538248 6.306816 22 6 0 2.337718 6.872010 7.368993 23 6 0 1.066206 5.465750 8.879151 24 6 0 1.345627 6.720365 9.345929 25 6 0 0.942366 7.281866 10.649951 26 6 0 0.409217 6.470502 11.659480 27 6 0 0.024324 7.012872 12.874913 28 6 0 0.174978 8.386315 13.099480 29 6 0 0.713144 9.206773 12.102035 30 6 0 1.092431 8.653122 10.889319 31 6 0 -0.220122 8.952827 14.357582 32 1 0 4.145156 5.699430 0.373693 33 1 0 5.983097 8.833355 2.414268 34 1 0 0.855981 6.508026 4.712412 35 1 0 -0.443493 10.491800 4.629453 36 1 0 3.764732 8.310589 6.711811 37 1 0 0.507992 4.673817 9.356485 38 1 0 0.300892 5.402536 11.506717 39 1 0 -0.386179 6.377437 13.651183 40 1 0 0.830477 10.269960 12.278162 41 1 0 1.509566 9.282295 10.112338 42 1 0 5.360208 8.120745 4.807190 43 1 0 5.603745 6.364683 4.909644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227740 0.000000 3 F 5.951028 5.303512 0.000000 4 O 2.854395 4.920984 4.232129 0.000000 5 H 3.745861 5.079530 4.342996 0.978013 0.000000 6 N 7.611279 6.971005 4.047199 4.816579 4.108288 7 N 5.598007 5.957619 4.026936 2.744844 1.927634 8 N 5.648644 6.166602 2.987139 2.949629 2.510056 9 N 2.566250 5.587149 5.273841 4.211309 5.162874 10 N 9.354125 11.584293 12.169076 11.763941 12.726692 11 C 6.849983 6.457095 4.488017 4.014696 3.157005 12 C 6.914274 6.767012 3.022269 4.248984 3.759340 13 C 4.686034 6.135917 2.786073 2.416388 2.488807 14 C 3.358896 4.913394 2.985872 1.375244 1.905523 15 C 3.723182 3.689940 2.415294 2.490118 2.933942 16 C 3.611929 2.338421 3.611401 2.802519 3.143478 17 C 4.722274 1.343193 3.999818 4.126953 4.357746 18 C 5.639480 2.402986 3.561416 5.045465 5.311337 19 C 5.840405 3.592151 2.339939 4.874432 5.120116 20 C 5.123898 4.060813 1.350450 3.804035 4.058809 21 C 2.868290 4.871590 3.227198 2.398735 3.203646 22 C 1.742240 5.012966 4.640929 2.912960 3.868788 23 C 1.714210 6.003892 7.032098 4.523109 5.440844 24 C 2.542487 6.113532 6.600208 4.952434 5.915375 25 C 3.988995 7.097655 7.632434 6.409294 7.373628 26 C 4.704900 8.064013 8.980433 7.375077 8.331331 27 C 6.080142 9.111326 10.011872 8.709531 9.670611 28 C 6.765977 9.305205 9.877740 9.180390 10.144188 29 C 6.299484 8.492631 8.676389 8.434122 9.383834 30 C 4.982977 7.359700 7.470755 7.048873 7.997826 31 C 8.196766 10.547621 11.128452 10.608482 11.571702 32 H 7.363145 6.710950 5.452847 4.593621 3.651202 33 H 7.417547 7.262790 2.766870 4.940231 4.603650 34 H 3.020778 2.591228 4.492625 2.425443 2.778167 35 H 6.282944 2.661210 4.490347 6.025962 6.335519 36 H 3.733070 5.617409 2.999016 3.325889 4.055283 37 H 2.445815 6.604726 8.071154 5.293665 6.157292 38 H 4.432170 8.173739 9.337258 7.230747 8.160543 39 H 6.776735 9.925405 11.033269 9.501226 10.452848 40 H 7.123160 8.896305 8.801253 9.049877 9.978454 41 H 4.920412 6.860855 6.532619 6.602171 7.519113 42 H 5.270167 6.508274 2.254855 3.352176 3.524762 43 H 4.698145 6.962339 3.828427 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618690 6.149702 0.000000 10 N 15.666582 14.235638 13.682902 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401100 12 C 1.323149 2.200119 1.340192 7.188616 14.596825 13 C 3.609627 2.432543 1.452941 4.917444 12.381565 14 C 4.478422 2.869710 2.437498 3.778673 11.382391 15 C 4.911411 3.727336 3.281425 3.578160 10.927028 16 C 5.527357 4.202530 4.193520 3.978625 11.036909 17 C 6.102115 5.145408 5.122090 4.764369 11.226857 18 C 6.364676 5.814764 5.491837 5.028368 11.068466 19 C 5.632760 5.336992 4.737341 4.990418 11.295082 20 C 4.746503 4.253760 3.529218 4.469477 11.371303 21 C 5.770686 4.327786 3.756943 2.409088 9.955456 22 C 7.078457 5.392365 5.045570 1.301664 8.877459 23 C 9.190185 7.256633 7.183298 2.307281 7.767148 24 C 9.293492 7.566183 7.257042 1.377053 6.865390 25 C 10.618738 8.979334 8.586968 2.459685 5.389610 26 C 11.799519 10.040439 9.745691 3.737177 4.831680 27 C 13.031810 11.342224 10.983290 4.876905 3.509229 28 C 13.201966 11.689298 11.194517 5.074800 2.595171 29 C 12.166696 10.801095 10.209828 4.230081 3.509819 30 C 10.841219 9.427660 8.869381 2.846586 4.832466 31 C 14.559376 13.095141 12.565335 6.476606 1.159951 32 H 2.151121 2.100238 3.131388 8.555105 16.147428 33 H 2.151080 3.228110 2.128638 7.336154 14.520397 34 H 5.849515 4.196452 4.458600 4.075256 11.137755 35 H 7.393991 6.894890 6.575817 5.477482 10.799549 36 H 6.018214 4.873853 4.030770 2.576119 9.735329 37 H 10.051895 8.035398 8.076353 3.350222 7.729811 38 H 11.846272 9.955926 9.788947 4.091110 5.632962 39 H 13.943044 12.180165 11.882048 5.839025 3.491918 40 H 12.479745 11.274128 10.588559 4.862932 3.493085 41 H 10.062847 8.801999 8.150222 2.480912 5.648367 42 H 3.934185 3.308009 2.069213 4.966795 12.171115 43 H 4.155937 2.792362 2.085199 5.149002 12.511134 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612708 1.517837 0.000000 15 C 4.646111 4.114587 2.695601 1.577173 0.000000 16 C 5.023506 5.028183 3.891137 2.589680 1.476576 17 C 5.729972 5.714271 4.985018 3.826620 2.448591 18 C 6.294971 5.848142 5.306483 4.375993 2.812398 19 C 5.792997 4.945959 4.520627 3.905257 2.441834 20 C 4.866036 3.897336 3.187855 2.689581 1.467407 21 C 5.470624 4.786115 2.599128 1.467242 1.586395 22 C 6.606540 6.172161 3.887694 2.619523 2.679756 23 C 8.505417 8.404802 6.089217 4.792679 4.887780 24 C 8.791903 8.376169 6.050654 4.834762 4.713227 25 C 10.189385 9.647163 7.336233 6.189878 5.938295 26 C 11.280061 10.865383 8.500003 7.333252 7.179525 27 C 12.569748 12.058156 9.710947 8.584684 8.345118 28 C 12.873093 12.166517 9.906617 8.852503 8.463513 29 C 11.938596 11.099680 8.935367 7.939746 7.448280 30 C 10.575418 9.796400 7.606680 6.570282 6.119143 31 C 14.268189 13.502974 11.268654 10.247580 9.817549 32 H 1.080240 3.137377 4.463146 4.870843 5.412788 33 H 3.151287 1.079551 2.875823 4.062033 4.425326 34 H 5.110869 5.455494 4.160088 2.758307 2.217691 35 H 7.347044 6.895386 6.352689 5.385866 3.812645 36 H 5.942567 4.881512 2.756787 2.175434 2.211868 37 H 9.280280 9.329269 7.031049 5.733535 5.866032 38 H 11.216816 10.978802 8.584252 7.387182 7.378838 39 H 13.423963 12.994239 10.615634 9.476127 9.294966 40 H 12.359796 11.379326 9.330393 8.420104 7.827065 41 H 9.896442 8.990637 6.912733 5.949644 5.389519 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904360 3.175868 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728002 2.346451 1.338813 0.000000 21 C 2.639109 3.741089 4.073773 3.658357 2.644545 22 C 3.098226 4.146133 4.664303 4.598905 3.857677 23 C 4.748981 5.607445 6.339041 6.638845 6.124107 24 C 4.809721 5.543422 5.970000 6.148267 5.720222 25 C 6.041406 6.588681 6.822876 7.024669 6.759706 26 C 7.159054 7.707304 8.050798 8.348220 8.088507 27 C 8.344801 8.780568 8.989520 9.289109 9.132408 28 C 8.572076 8.888314 8.870239 9.091271 9.043644 29 C 7.673686 7.948083 7.781225 7.900287 7.884774 30 C 6.367123 6.747299 6.680956 6.776977 6.655171 31 C 9.927026 10.166258 10.062621 10.287535 10.315162 32 H 5.548461 6.176946 6.868095 6.524740 5.706272 33 H 5.513180 6.114086 6.002624 4.920007 3.921007 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326650 36 H 3.477916 4.394926 4.392601 3.714915 2.709147 37 H 5.579782 6.383591 7.202177 7.607347 7.135667 38 H 7.262938 7.902175 8.425170 8.775542 8.434715 39 H 9.230558 9.676638 9.956424 10.306265 10.140976 40 H 8.130853 8.300479 7.946673 7.990565 8.072680 41 H 5.774320 6.113918 5.892699 5.864427 5.764057 42 H 4.309027 5.251015 5.278468 4.281194 2.974662 43 H 4.676384 5.872926 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588826 2.539556 1.475932 0.000000 26 C 6.093766 4.721081 3.028431 2.508349 1.400610 27 C 7.279622 5.973842 4.409673 3.779568 2.421903 28 C 7.451627 6.309442 5.209143 4.270241 2.794439 29 C 6.492815 5.521960 4.950443 3.765419 2.422056 30 C 5.133151 4.137124 3.768395 2.486305 1.400057 31 C 8.829811 7.727401 6.620238 5.705447 4.229659 32 H 6.295729 7.319562 9.048610 9.454135 10.879496 33 H 5.003230 6.456389 8.792683 8.603416 9.779701 34 H 2.953763 3.063568 4.300261 4.664153 5.988377 35 H 4.922230 5.323824 6.752800 6.298398 6.962089 36 H 1.085130 2.130203 4.480235 3.914007 4.953076 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288238 4.840328 2.737482 2.738093 2.162735 39 H 8.220307 6.865139 5.070788 4.653167 3.404471 40 H 6.953886 6.157741 5.889760 4.632817 3.404746 41 H 4.484859 3.744497 4.035261 2.679132 2.147663 42 H 2.758843 4.154229 6.486009 6.219170 7.372849 43 H 3.082747 4.119795 6.095435 6.159440 7.451229 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913050 13.228261 13.598799 12.713542 11.341155 33 H 11.051025 12.175640 12.169957 11.034703 9.786602 34 H 6.961520 8.220277 8.621755 7.868301 6.543052 35 H 8.143662 8.961552 8.749683 7.669980 6.702665 36 H 6.254984 7.325199 7.327645 6.258581 4.970924 37 H 2.922605 4.252581 5.282382 5.303567 4.304186 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871439 3.392185 2.144501 1.083309 42 H 8.613332 9.735871 9.783620 8.717191 7.449136 43 H 8.517899 9.746569 10.031547 9.150188 7.832332 31 32 33 34 35 31 C 0.000000 32 H 15.006311 0.000000 33 H 13.458712 4.166948 0.000000 34 H 10.008214 5.504269 6.080784 0.000000 35 H 9.851641 7.882512 6.997038 4.191178 0.000000 36 H 8.645770 6.865465 4.864494 3.963289 5.177167 37 H 6.622012 9.745327 9.771024 5.005281 7.556394 38 H 4.582952 11.781796 11.257469 6.905998 8.587869 39 H 2.675669 14.045797 13.147907 9.025611 9.915790 40 H 2.676301 13.175477 11.220950 8.449460 7.757252 41 H 4.595918 10.706281 8.914836 6.105976 5.944693 42 H 11.092449 5.195672 2.573301 4.785176 6.271877 43 H 11.396467 4.810913 3.530602 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591364 2.279784 0.000000 39 H 8.313965 4.705985 2.453821 0.000000 40 H 6.590390 6.321156 4.956553 4.303159 0.000000 41 H 4.194469 4.776247 4.296245 4.955348 2.475365 42 H 2.491820 7.491422 8.824341 10.690009 8.997388 43 H 3.227434 6.971379 8.518648 10.596880 9.608868 41 42 43 41 H 0.000000 42 H 6.657420 0.000000 43 H 7.234832 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258436 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8538471763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8196997381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000013 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1773 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2073 702. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001339 -0.000000176 -0.000000100 2 9 -0.000000339 -0.000001683 0.000000010 3 9 -0.000001031 0.000001187 0.000000051 4 8 0.000001011 0.000000589 -0.000000011 5 1 0.000001224 0.000000770 -0.000000199 6 7 -0.000000014 0.000001990 0.000000002 7 7 0.000000773 0.000001336 -0.000000048 8 7 0.000000295 0.000001708 -0.000000019 9 7 0.000000156 -0.000000148 -0.000000035 10 7 -0.000000993 -0.000001959 0.000000088 11 6 0.000000840 0.000001762 -0.000000086 12 6 -0.000000182 0.000002150 -0.000000110 13 6 0.000000178 0.000001616 0.000000056 14 6 0.000000589 0.000001383 -0.000000018 15 6 -0.000000483 -0.000000282 0.000000072 16 6 0.000000102 -0.000000515 -0.000000017 17 6 -0.000000277 -0.000000879 0.000000047 18 6 -0.000001370 -0.000000836 0.000000107 19 6 -0.000001827 -0.000000042 0.000000168 20 6 -0.000000857 0.000000346 0.000000151 21 6 -0.000000134 0.000000545 -0.000000006 22 6 0.000000470 0.000000118 -0.000000073 23 6 0.000001070 -0.000000809 -0.000000075 24 6 0.000000548 -0.000000586 -0.000000079 25 6 0.000000149 -0.000000958 0.000000026 26 6 0.000000588 -0.000001267 0.000000037 27 6 0.000000326 -0.000001541 -0.000000120 28 6 -0.000000431 -0.000001328 0.000000094 29 6 -0.000000878 -0.000001139 0.000000140 30 6 -0.000000591 -0.000000654 0.000000093 31 6 -0.000000743 -0.000001763 -0.000000025 32 1 0.000001071 0.000001457 -0.000000062 33 1 -0.000000716 0.000002383 0.000000034 34 1 0.000000622 -0.000000556 -0.000000055 35 1 -0.000001568 -0.000001396 0.000000139 36 1 -0.000000408 0.000000910 0.000000002 37 1 0.000001629 -0.000001063 -0.000000138 38 1 0.000001189 -0.000001263 -0.000000136 39 1 0.000000647 -0.000001785 -0.000000074 40 1 -0.000001448 -0.000001037 0.000000143 41 1 -0.000000900 -0.000000535 0.000000097 42 1 -0.000000285 0.000001900 0.000000013 43 1 0.000000662 0.000002050 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000075 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 71 DE= 2.91D-11 DEPred=-1.12D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00194 0.00282 0.00983 0.01074 Eigenvalues --- 0.01220 0.01476 0.01495 0.01581 0.01799 Eigenvalues --- 0.01880 0.01893 0.01976 0.02033 0.02098 Eigenvalues --- 0.02100 0.02150 0.02156 0.02164 0.02189 Eigenvalues --- 0.02202 0.02212 0.02229 0.02255 0.02376 Eigenvalues --- 0.02454 0.02482 0.02544 0.02559 0.02674 Eigenvalues --- 0.02815 0.03407 0.04994 0.05297 0.05363 Eigenvalues --- 0.05540 0.05868 0.06569 0.06824 0.07207 Eigenvalues --- 0.07624 0.08365 0.09118 0.10065 0.12158 Eigenvalues --- 0.13006 0.15155 0.15833 0.15958 0.15972 Eigenvalues --- 0.15997 0.16002 0.16011 0.16030 0.16126 Eigenvalues --- 0.16657 0.17695 0.18716 0.20226 0.21020 Eigenvalues --- 0.22013 0.22431 0.22841 0.22984 0.23895 Eigenvalues --- 0.23982 0.24267 0.24569 0.24652 0.24988 Eigenvalues --- 0.25012 0.25536 0.25937 0.26180 0.27777 Eigenvalues --- 0.28882 0.30147 0.30636 0.31101 0.32453 Eigenvalues --- 0.32511 0.33282 0.34397 0.34793 0.34991 Eigenvalues --- 0.35092 0.35165 0.35254 0.35364 0.35418 Eigenvalues --- 0.35454 0.35514 0.35624 0.35697 0.35795 Eigenvalues --- 0.35990 0.36061 0.36504 0.40460 0.41256 Eigenvalues --- 0.42071 0.42553 0.44220 0.45822 0.46618 Eigenvalues --- 0.46692 0.47875 0.48646 0.48955 0.49869 Eigenvalues --- 0.50971 0.51265 0.51978 0.52523 0.53577 Eigenvalues --- 0.55056 0.56734 0.57508 0.58308 0.61433 Eigenvalues --- 0.64423 0.67362 1.28470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.29946382D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27847 0.72153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 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0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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 0.000024 0.000004 NO Predicted change in Energy=-3.744863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726294 5.241541 7.313098 2 9 0 -1.081849 8.017263 3.886906 3 9 0 3.941697 9.708333 4.064333 4 8 0 3.113893 5.632911 4.849568 5 1 0 3.282452 5.418425 3.910370 6 7 0 5.207423 7.486101 0.927547 7 7 0 4.350327 6.048701 2.434508 8 7 0 4.957695 7.084124 3.062199 9 7 0 2.066889 7.504831 8.473767 10 7 0 -0.539564 9.410702 15.374342 11 6 0 4.524189 6.338776 1.157603 12 6 0 5.457651 7.928325 2.149245 13 6 0 4.960714 7.154489 4.513432 14 6 0 3.562378 6.916830 5.053806 15 6 0 2.450028 8.030577 4.955234 16 6 0 1.092108 7.559646 4.616777 17 6 0 0.152614 8.435626 4.211312 18 6 0 0.395105 9.854241 4.354302 19 6 0 1.684787 10.264466 4.333387 20 6 0 2.693099 9.394721 4.472210 21 6 0 3.118983 7.538256 6.306814 22 6 0 2.337707 6.872017 7.368990 23 6 0 1.066188 5.465759 8.879145 24 6 0 1.345619 6.720370 9.345928 25 6 0 0.942365 7.281868 10.649953 26 6 0 0.409189 6.470508 11.659471 27 6 0 0.024305 7.012875 12.874908 28 6 0 0.174995 8.386313 13.099491 29 6 0 0.713188 9.206766 12.102056 30 6 0 1.092465 8.653118 10.889336 31 6 0 -0.220097 8.952821 14.357596 32 1 0 4.145183 5.699421 0.373703 33 1 0 5.983094 8.833367 2.414274 34 1 0 0.855984 6.508012 4.712395 35 1 0 -0.443516 10.491779 4.629432 36 1 0 3.764712 8.310603 6.711809 37 1 0 0.507972 4.673826 9.356477 38 1 0 0.300835 5.402546 11.506696 39 1 0 -0.386220 6.377444 13.651169 40 1 0 0.830549 10.269949 12.278194 41 1 0 1.509621 9.282288 10.112364 42 1 0 5.360200 8.120761 4.807196 43 1 0 5.603747 6.364701 4.909657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227723 0.000000 3 F 5.951026 5.303510 0.000000 4 O 2.854396 4.920986 4.232129 0.000000 5 H 3.745861 5.079531 4.342997 0.978013 0.000000 6 N 7.611279 6.971003 4.047197 4.816579 4.108288 7 N 5.598009 5.957620 4.026936 2.744844 1.927635 8 N 5.648646 6.166602 2.987139 2.949629 2.510057 9 N 2.566249 5.587167 5.273845 4.211308 5.162874 10 N 9.354125 11.584339 12.169083 11.763941 12.726693 11 C 6.849982 6.457095 4.488017 4.014696 3.157005 12 C 6.914275 6.767011 3.022269 4.248984 3.759341 13 C 4.686040 6.135917 2.786074 2.416388 2.488807 14 C 3.358898 4.913395 2.985872 1.375245 1.905523 15 C 3.723175 3.689940 2.415294 2.490117 2.933940 16 C 3.611918 2.338421 3.611400 2.802519 3.143477 17 C 4.722258 1.343193 3.999817 4.126954 4.357746 18 C 5.639463 2.402986 3.561416 5.045465 5.311338 19 C 5.840391 3.592150 2.339940 4.874432 5.120116 20 C 5.123890 4.060813 1.350450 3.804034 4.058809 21 C 2.868290 4.871590 3.227199 2.398734 3.203645 22 C 1.742240 5.012969 4.640930 2.912959 3.868788 23 C 1.714210 6.003889 7.032098 4.523109 5.440844 24 C 2.542487 6.113546 6.600211 4.952434 5.915375 25 C 3.988995 7.097679 7.632438 6.409294 7.373629 26 C 4.704900 8.064019 8.980437 7.375077 8.331331 27 C 6.080142 9.111341 10.011877 8.709531 9.670612 28 C 6.765978 9.305244 9.877746 9.180390 10.144189 29 C 6.299485 8.492689 8.676395 8.434121 9.383835 30 C 4.982978 7.359754 7.470761 7.048873 7.997827 31 C 8.196767 10.547664 11.128458 10.608481 11.571703 32 H 7.363144 6.710951 5.452847 4.593621 3.651203 33 H 7.417549 7.262788 2.766869 4.940232 4.603650 34 H 3.020769 2.591228 4.492623 2.425443 2.778164 35 H 6.282924 2.661211 4.490347 6.025961 6.335519 36 H 3.733073 5.617408 2.999017 3.325889 4.055283 37 H 2.445814 6.604719 8.071154 5.293666 6.157292 38 H 4.432169 8.173724 9.337262 7.230748 8.160543 39 H 6.776735 9.925409 11.033273 9.501226 10.452848 40 H 7.123161 8.896380 8.801260 9.049876 9.978456 41 H 4.920414 6.860928 6.532625 6.602171 7.519115 42 H 5.270173 6.508275 2.254857 3.352176 3.524762 43 H 4.698154 6.962340 3.828428 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173662 6.618690 6.149701 0.000000 10 N 15.666583 14.235638 13.682897 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401103 12 C 1.323149 2.200119 1.340192 7.188615 14.596821 13 C 3.609627 2.432543 1.452941 4.917440 12.381555 14 C 4.478421 2.869710 2.437498 3.778673 11.382389 15 C 4.911409 3.727335 3.281424 3.578168 10.927041 16 C 5.527354 4.202529 4.193519 3.978640 11.036936 17 C 6.102114 5.145409 5.122091 4.764384 11.226893 18 C 6.364679 5.814768 5.491840 5.028378 11.068496 19 C 5.632764 5.336996 4.737344 4.990424 11.295101 20 C 4.746504 4.253762 3.529219 4.469483 11.371316 21 C 5.770686 4.327787 3.756943 2.409088 9.955455 22 C 7.078457 5.392365 5.045570 1.301664 8.877458 23 C 9.190186 7.256634 7.183299 2.307281 7.767149 24 C 9.293493 7.566184 7.257042 1.377053 6.865390 25 C 10.618739 8.979335 8.586966 2.459685 5.389610 26 C 11.799520 10.040440 9.745692 3.737178 4.831680 27 C 13.031811 11.342225 10.983291 4.876906 3.509229 28 C 13.201967 11.689298 11.194514 5.074800 2.595171 29 C 12.166696 10.801095 10.209822 4.230079 3.509819 30 C 10.841220 9.427660 8.869375 2.846584 4.832466 31 C 14.559377 13.095141 12.565331 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555107 16.147434 33 H 2.151080 3.228110 2.128638 7.336152 14.520390 34 H 5.849509 4.196448 4.458597 4.075275 11.137786 35 H 7.393995 6.894894 6.575820 5.477491 10.799585 36 H 6.018214 4.873853 4.030771 2.576115 9.735321 37 H 10.051895 8.035399 8.076355 3.350222 7.729814 38 H 11.846274 9.955929 9.788952 4.091113 5.632962 39 H 13.943046 12.180166 11.882050 5.839027 3.491918 40 H 12.479745 11.274127 10.588550 4.862929 3.493084 41 H 10.062848 8.801999 8.150213 2.480908 5.648367 42 H 3.934185 3.308009 2.069213 4.966791 12.171102 43 H 4.155938 2.792361 2.085199 5.148994 12.511115 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612707 1.517837 0.000000 15 C 4.646109 4.114586 2.695600 1.577172 0.000000 16 C 5.023504 5.028181 3.891137 2.589680 1.476576 17 C 5.729972 5.714270 4.985019 3.826621 2.448591 18 C 6.294975 5.848145 5.306484 4.375992 2.812398 19 C 5.793001 4.945961 4.520627 3.905255 2.441833 20 C 4.866037 3.897337 3.187855 2.689581 1.467407 21 C 5.470624 4.786115 2.599128 1.467242 1.586395 22 C 6.606540 6.172161 3.887694 2.619524 2.679757 23 C 8.505418 8.404803 6.089219 4.792680 4.887779 24 C 8.791904 8.376168 6.050652 4.834762 4.713232 25 C 10.189386 9.647162 7.336228 6.189878 5.938303 26 C 11.280063 10.865385 8.500005 7.333254 7.179529 27 C 12.569749 12.058156 9.710946 8.584685 8.345124 28 C 12.873095 12.166515 9.906609 8.852502 8.463525 29 C 11.938599 11.099675 8.935353 7.939743 7.448296 30 C 10.575421 9.796395 7.606667 6.570280 6.119159 31 C 14.268191 13.502971 11.268645 10.247579 9.817561 32 H 1.080240 3.137377 4.463146 4.870843 5.412787 33 H 3.151287 1.079551 2.875823 4.062033 4.425325 34 H 5.110862 5.455489 4.160087 2.758308 2.217691 35 H 7.347049 6.895389 6.352689 5.385865 3.812645 36 H 5.942567 4.881512 2.756788 2.175434 2.211869 37 H 9.280280 9.329269 7.031051 5.733537 5.866030 38 H 11.216817 10.978807 8.584260 7.387186 7.378838 39 H 13.423964 12.994241 10.615637 9.476129 9.294969 40 H 12.359800 11.379318 9.330374 8.420100 7.827085 41 H 9.896446 8.990630 6.912714 5.949640 5.389540 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904360 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639111 3.741089 4.073770 3.658354 2.644543 22 C 3.098230 4.146135 4.664302 4.598902 3.857677 23 C 4.748981 5.607441 6.339033 6.638837 6.124104 24 C 4.809732 5.543432 5.970005 6.148269 5.720225 25 C 6.041424 6.588700 6.822890 7.024677 6.759713 26 C 7.159060 7.707308 8.050798 8.348220 8.088509 27 C 8.344812 8.780580 8.989526 9.289113 9.132413 28 C 8.572101 8.888344 8.870265 9.091287 9.043655 29 C 7.673721 7.948128 7.781266 7.900313 7.884790 30 C 6.367156 6.747342 6.680994 6.777002 6.655186 31 C 9.927052 10.166291 10.062650 10.287553 10.315174 32 H 5.548458 6.176946 6.868099 6.524744 5.706273 33 H 5.513178 6.114085 6.002625 4.920009 3.921006 34 H 1.082050 2.112228 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477917 4.394925 4.392597 3.714910 2.709145 37 H 5.579779 6.383584 7.202167 7.607337 7.135663 38 H 7.262932 7.902163 8.425155 8.775531 8.434713 39 H 9.230564 9.676640 9.956422 10.306264 10.140979 40 H 8.130896 8.300538 7.946729 7.990601 8.072701 41 H 5.774365 6.113978 5.892755 5.864463 5.764078 42 H 4.309028 5.251016 5.278469 4.281195 2.974663 43 H 4.676384 5.872927 6.294066 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093768 4.721082 3.028430 2.508349 1.400610 27 C 7.279623 5.973843 4.409673 3.779568 2.421903 28 C 7.451626 6.309442 5.209144 4.270242 2.794439 29 C 6.492812 5.521959 4.950444 3.765419 2.422056 30 C 5.133147 4.137123 3.768397 2.486305 1.400057 31 C 8.829809 7.727400 6.620239 5.705447 4.229659 32 H 6.295729 7.319562 9.048610 9.454137 10.879499 33 H 5.003230 6.456389 8.792684 8.603415 9.779699 34 H 2.953767 3.063576 4.300265 4.664168 5.988398 35 H 4.922226 5.323819 6.752788 6.298401 6.962102 36 H 1.085130 2.130202 4.480235 3.914005 4.953071 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288242 4.840331 2.737479 2.738093 2.162735 39 H 8.220309 6.865141 5.070787 4.653168 3.404471 40 H 6.953881 6.157740 5.889763 4.632817 3.404746 41 H 4.484853 3.744494 4.035264 2.679132 2.147664 42 H 2.758844 4.154229 6.486011 6.219168 7.372843 43 H 3.082747 4.119794 6.095438 6.159436 7.451219 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913051 13.228263 13.598804 12.713549 11.341162 33 H 11.051027 12.175641 12.169952 11.034694 9.786594 34 H 6.961530 8.220292 8.621783 7.868339 6.543088 35 H 8.143659 8.961557 8.749711 7.670028 6.702709 36 H 6.254985 7.325198 7.327638 6.258568 4.970911 37 H 2.922603 4.252580 5.282384 5.303570 4.304190 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613334 9.735870 9.783610 8.717174 7.449120 43 H 8.517899 9.746565 10.031532 9.150164 7.832310 31 32 33 34 35 31 C 0.000000 32 H 15.006317 0.000000 33 H 13.458707 4.166948 0.000000 34 H 10.008244 5.504262 6.080780 0.000000 35 H 9.851674 7.882517 6.997040 4.191178 0.000000 36 H 8.645762 6.865465 4.864495 3.963292 5.177161 37 H 6.622014 9.745326 9.771025 5.005283 7.556379 38 H 4.582952 11.781795 11.257475 6.905996 8.587847 39 H 2.675669 14.045798 13.147910 9.025620 9.915784 40 H 2.676301 13.175486 11.220937 8.449505 7.757320 41 H 4.595918 10.706290 8.914824 6.106023 5.944759 42 H 11.092438 5.195672 2.573301 4.785176 6.271877 43 H 11.396449 4.810913 3.530603 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591372 2.279777 0.000000 39 H 8.313968 4.705983 2.453820 0.000000 40 H 6.590372 6.321161 4.956552 4.303159 0.000000 41 H 4.194447 4.776252 4.296245 4.955348 2.475365 42 H 2.491821 7.491424 8.824352 10.690012 8.997365 43 H 3.227435 6.971383 8.518658 10.596881 9.608836 41 42 43 41 H 0.000000 42 H 6.657396 0.000000 43 H 7.234801 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258430 0.0643666 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8534861036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8193386748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000005 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2028 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1701 218. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001351 -0.000000256 -0.000000089 2 9 -0.000000216 -0.000001654 0.000000054 3 9 -0.000001271 0.000001126 0.000000125 4 8 0.000001074 0.000000576 -0.000000115 5 1 0.000001206 0.000000803 -0.000000095 6 7 0.000000018 0.000002036 -0.000000047 7 7 0.000000860 0.000001482 -0.000000058 8 7 0.000000277 0.000001717 -0.000000047 9 7 0.000000016 -0.000000083 0.000000008 10 7 -0.000001075 -0.000001892 0.000000217 11 6 0.000000687 0.000001642 -0.000000059 12 6 -0.000000176 0.000002079 0.000000062 13 6 0.000000290 0.000001692 -0.000000064 14 6 0.000000434 0.000000938 -0.000000059 15 6 -0.000000268 0.000000276 -0.000000010 16 6 0.000000046 -0.000000526 0.000000014 17 6 -0.000000578 -0.000000995 0.000000033 18 6 -0.000001274 -0.000000893 0.000000123 19 6 -0.000001428 -0.000000112 0.000000154 20 6 -0.000000973 0.000000448 0.000000036 21 6 -0.000000013 0.000000578 0.000000037 22 6 0.000000430 0.000000023 -0.000000067 23 6 0.000001214 -0.000000728 -0.000000095 24 6 0.000000485 -0.000000632 -0.000000060 25 6 0.000000195 -0.000000888 -0.000000021 26 6 0.000000672 -0.000001261 0.000000018 27 6 0.000000404 -0.000001306 0.000000039 28 6 -0.000000508 -0.000001348 0.000000219 29 6 -0.000001053 -0.000001188 0.000000223 30 6 -0.000000646 -0.000000732 0.000000074 31 6 -0.000000592 -0.000001938 -0.000000404 32 1 0.000001043 0.000001457 -0.000000103 33 1 -0.000000699 0.000002387 0.000000046 34 1 0.000000600 -0.000000641 -0.000000037 35 1 -0.000001662 -0.000001336 0.000000134 36 1 -0.000000398 0.000000924 0.000000034 37 1 0.000001648 -0.000001054 -0.000000145 38 1 0.000001298 -0.000001308 -0.000000100 39 1 0.000000755 -0.000001794 -0.000000074 40 1 -0.000001558 -0.000001038 0.000000084 41 1 -0.000000989 -0.000000518 0.000000049 42 1 -0.000000303 0.000001904 0.000000027 43 1 0.000000675 0.000002037 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000086 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 72 DE= -2.05D-11 DEPred=-3.74D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00255 0.00413 0.00915 0.01073 Eigenvalues --- 0.01201 0.01400 0.01506 0.01575 0.01800 Eigenvalues --- 0.01880 0.01893 0.01948 0.02025 0.02087 Eigenvalues --- 0.02098 0.02109 0.02151 0.02160 0.02190 Eigenvalues --- 0.02198 0.02212 0.02224 0.02251 0.02360 Eigenvalues --- 0.02460 0.02494 0.02542 0.02559 0.02672 Eigenvalues --- 0.02824 0.03419 0.04354 0.05322 0.05347 Eigenvalues --- 0.05525 0.05803 0.06558 0.06729 0.07169 Eigenvalues --- 0.07502 0.08349 0.09052 0.10089 0.12181 Eigenvalues --- 0.12984 0.14781 0.15774 0.15883 0.15961 Eigenvalues --- 0.15995 0.15999 0.16005 0.16030 0.16123 Eigenvalues --- 0.16644 0.17630 0.18655 0.20242 0.21033 Eigenvalues --- 0.21994 0.22214 0.22830 0.22983 0.23884 Eigenvalues --- 0.23953 0.24280 0.24361 0.24635 0.24958 Eigenvalues --- 0.25009 0.25532 0.25907 0.26136 0.27517 Eigenvalues --- 0.28948 0.29679 0.30451 0.31170 0.32419 Eigenvalues --- 0.32630 0.33270 0.34261 0.34751 0.34993 Eigenvalues --- 0.35032 0.35169 0.35240 0.35363 0.35420 Eigenvalues --- 0.35462 0.35473 0.35621 0.35699 0.35792 Eigenvalues --- 0.35992 0.36048 0.36547 0.40361 0.40859 Eigenvalues --- 0.42068 0.42554 0.43999 0.45800 0.46156 Eigenvalues --- 0.46662 0.47839 0.48404 0.48785 0.49843 Eigenvalues --- 0.50291 0.51097 0.51924 0.52481 0.53558 Eigenvalues --- 0.55005 0.56667 0.57478 0.58150 0.61420 Eigenvalues --- 0.64419 0.67295 1.28389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.91617499D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43848 0.56152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 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0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.679165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726306 5.241535 7.313102 2 9 0 -1.081846 8.017278 3.886923 3 9 0 3.941707 9.708331 4.064340 4 8 0 3.113890 5.632910 4.849565 5 1 0 3.282446 5.418425 3.910366 6 7 0 5.207412 7.486103 0.927542 7 7 0 4.350319 6.048701 2.434502 8 7 0 4.957691 7.084120 3.062194 9 7 0 2.066895 7.504827 8.473768 10 7 0 -0.539586 9.410708 15.374329 11 6 0 4.524176 6.338779 1.157597 12 6 0 5.457646 7.928322 2.149241 13 6 0 4.960715 7.154481 4.513427 14 6 0 3.562380 6.916826 5.053805 15 6 0 2.450034 8.030578 4.955239 16 6 0 1.092111 7.559652 4.616786 17 6 0 0.152620 8.435636 4.211324 18 6 0 0.395116 9.854250 4.354315 19 6 0 1.684799 10.264471 4.333398 20 6 0 2.693108 9.394722 4.472218 21 6 0 3.118991 7.538250 6.306816 22 6 0 2.337715 6.872012 7.368992 23 6 0 1.066198 5.465754 8.879148 24 6 0 1.345625 6.720366 9.345929 25 6 0 0.942366 7.281867 10.649952 26 6 0 0.409205 6.470505 11.659476 27 6 0 0.024315 7.012874 12.874910 28 6 0 0.174984 8.386315 13.099484 29 6 0 0.713162 9.206770 12.102043 30 6 0 1.092446 8.653121 10.889326 31 6 0 -0.220113 8.952826 14.357586 32 1 0 4.145166 5.699427 0.373697 33 1 0 5.983091 8.833363 2.414270 34 1 0 0.855983 6.508019 4.712404 35 1 0 -0.443502 10.491790 4.629447 36 1 0 3.764724 8.310594 6.711810 37 1 0 0.507982 4.673821 9.356481 38 1 0 0.300868 5.402540 11.506708 39 1 0 -0.386198 6.377441 13.651177 40 1 0 0.830507 10.269956 12.278174 41 1 0 1.509590 9.282292 10.112349 42 1 0 5.360206 8.120751 4.807192 43 1 0 5.603747 6.364689 4.909648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227731 0.000000 3 F 5.951027 5.303511 0.000000 4 O 2.854396 4.920985 4.232129 0.000000 5 H 3.745861 5.079531 4.342997 0.978013 0.000000 6 N 7.611279 6.971001 4.047198 4.816578 4.108287 7 N 5.598009 5.957620 4.026938 2.744844 1.927634 8 N 5.648645 6.166601 2.987140 2.949629 2.510056 9 N 2.566250 5.587157 5.273841 4.211308 5.162874 10 N 9.354125 11.584309 12.169077 11.763941 12.726692 11 C 6.849983 6.457094 4.488018 4.014696 3.157005 12 C 6.914274 6.767009 3.022268 4.248984 3.759340 13 C 4.686037 6.135917 2.786074 2.416388 2.488806 14 C 3.358898 4.913395 2.985872 1.375245 1.905523 15 C 3.723179 3.689940 2.415294 2.490117 2.933941 16 C 3.611924 2.338421 3.611401 2.802519 3.143478 17 C 4.722266 1.343193 3.999818 4.126953 4.357746 18 C 5.639471 2.402986 3.561416 5.045465 5.311338 19 C 5.840398 3.592150 2.339940 4.874432 5.120116 20 C 5.123894 4.060813 1.350450 3.804034 4.058809 21 C 2.868290 4.871590 3.227198 2.398735 3.203646 22 C 1.742240 5.012967 4.640929 2.912959 3.868788 23 C 1.714210 6.003889 7.032097 4.523109 5.440844 24 C 2.542487 6.113537 6.600209 4.952434 5.915375 25 C 3.988995 7.097664 7.632435 6.409295 7.373629 26 C 4.704900 8.064015 8.980433 7.375078 8.331332 27 C 6.080142 9.111330 10.011873 8.709531 9.670612 28 C 6.765977 9.305219 9.877740 9.180390 10.144189 29 C 6.299484 8.492653 8.676390 8.434121 9.383834 30 C 4.982978 7.359721 7.470756 7.048873 7.997826 31 C 8.196766 10.547636 11.128452 10.608481 11.571703 32 H 7.363145 6.710949 5.452848 4.593621 3.651202 33 H 7.417547 7.262785 2.766867 4.940231 4.603649 34 H 3.020774 2.591228 4.492624 2.425443 2.778165 35 H 6.282934 2.661210 4.490347 6.025961 6.335519 36 H 3.733072 5.617408 2.999015 3.325889 4.055283 37 H 2.445815 6.604720 8.071153 5.293666 6.157293 38 H 4.432170 8.173731 9.337258 7.230748 8.160544 39 H 6.776735 9.925404 11.033269 9.501226 10.452849 40 H 7.123160 8.896334 8.801253 9.049876 9.978455 41 H 4.920413 6.860884 6.532619 6.602171 7.519114 42 H 5.270171 6.508275 2.254857 3.352176 3.524762 43 H 4.698150 6.962339 3.828428 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618690 6.149702 0.000000 10 N 15.666581 14.235638 13.682900 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401101 12 C 1.323149 2.200119 1.340192 7.188615 14.596822 13 C 3.609627 2.432543 1.452941 4.917442 12.381562 14 C 4.478421 2.869710 2.437498 3.778673 11.382390 15 C 4.911408 3.727336 3.281424 3.578163 10.927032 16 C 5.527353 4.202530 4.193518 3.978632 11.036919 17 C 6.102111 5.145409 5.122090 4.764376 11.226869 18 C 6.364675 5.814767 5.491838 5.028372 11.068474 19 C 5.632760 5.336995 4.737342 4.990420 11.295086 20 C 4.746502 4.253762 3.529219 4.469479 11.371306 21 C 5.770685 4.327787 3.756943 2.409088 9.955455 22 C 7.078457 5.392366 5.045570 1.301664 8.877458 23 C 9.190185 7.256634 7.183299 2.307281 7.767148 24 C 9.293492 7.566184 7.257042 1.377053 6.865389 25 C 10.618737 8.979335 8.586967 2.459685 5.389609 26 C 11.799519 10.040441 9.745692 3.737177 4.831680 27 C 13.031809 11.342225 10.983291 4.876905 3.509229 28 C 13.201965 11.689299 11.194516 5.074800 2.595171 29 C 12.166694 10.801095 10.209826 4.230080 3.509818 30 C 10.841218 9.427661 8.869379 2.846585 4.832466 31 C 14.559374 13.095141 12.565333 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555106 16.147429 33 H 2.151080 3.228110 2.128638 7.336152 14.520392 34 H 5.849509 4.196450 4.458598 4.075265 11.137767 35 H 7.393990 6.894893 6.575818 5.477485 10.799559 36 H 6.018214 4.873854 4.030770 2.576117 9.735326 37 H 10.051895 8.035399 8.076355 3.350222 7.729812 38 H 11.846273 9.955928 9.788950 4.091111 5.632962 39 H 13.943044 12.180166 11.882050 5.839026 3.491918 40 H 12.479743 11.274128 10.588555 4.862931 3.493084 41 H 10.062846 8.801999 8.150218 2.480910 5.648367 42 H 3.934185 3.308009 2.069213 4.966794 12.171110 43 H 4.155938 2.792361 2.085199 5.148999 12.511128 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612707 1.517837 0.000000 15 C 4.646109 4.114585 2.695600 1.577172 0.000000 16 C 5.023504 5.028179 3.891137 2.589680 1.476576 17 C 5.729971 5.714268 4.985018 3.826620 2.448590 18 C 6.294972 5.848141 5.306483 4.375992 2.812398 19 C 5.792998 4.945958 4.520628 3.905256 2.441833 20 C 4.866036 3.897335 3.187855 2.689581 1.467407 21 C 5.470624 4.786114 2.599128 1.467242 1.586395 22 C 6.606540 6.172160 3.887695 2.619524 2.679756 23 C 8.505418 8.404802 6.089218 4.792680 4.887779 24 C 8.791903 8.376168 6.050653 4.834762 4.713229 25 C 10.189385 9.647162 7.336231 6.189878 5.938298 26 C 11.280062 10.865383 8.500005 7.333254 7.179527 27 C 12.569748 12.058155 9.710948 8.584685 8.345120 28 C 12.873093 12.166515 9.906614 8.852502 8.463517 29 C 11.938597 11.099677 8.935362 7.939745 7.448286 30 C 10.575419 9.796396 7.606675 6.570281 6.119149 31 C 14.268189 13.502971 11.268651 10.247580 9.817553 32 H 1.080240 3.137377 4.463146 4.870843 5.412787 33 H 3.151286 1.079551 2.875823 4.062032 4.425323 34 H 5.110864 5.455489 4.160087 2.758308 2.217690 35 H 7.347045 6.895385 6.352689 5.385865 3.812645 36 H 5.942567 4.881512 2.756788 2.175434 2.211868 37 H 9.280280 9.329269 7.031051 5.733536 5.866030 38 H 11.216817 10.978804 8.584257 7.387184 7.378838 39 H 13.423963 12.994240 10.615636 9.476128 9.294966 40 H 12.359797 11.379321 9.330386 8.420102 7.827072 41 H 9.896442 8.990632 6.912725 5.949642 5.389527 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904360 3.175869 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639110 3.741089 4.073771 3.658355 2.644544 22 C 3.098228 4.146134 4.664302 4.598903 3.857677 23 C 4.748980 5.607442 6.339035 6.638840 6.124104 24 C 4.809725 5.543426 5.970000 6.148266 5.720222 25 C 6.041414 6.588688 6.822879 7.024670 6.759708 26 C 7.159056 7.707304 8.050796 8.348218 8.088506 27 C 8.344805 8.780571 8.989519 9.289108 9.132409 28 C 8.572086 8.888324 8.870246 9.091274 9.043647 29 C 7.673700 7.948100 7.781239 7.900295 7.884779 30 C 6.367136 6.747316 6.680969 6.776984 6.655175 31 C 9.927036 10.166269 10.062629 10.287538 10.315165 32 H 5.548458 6.176945 6.868096 6.524742 5.706273 33 H 5.513176 6.114082 6.002621 4.920004 3.921003 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477916 4.394925 4.392598 3.714912 2.709146 37 H 5.579780 6.383586 7.202170 7.607340 7.135664 38 H 7.262935 7.902169 8.425161 8.775535 8.434713 39 H 9.230560 9.676637 9.956420 10.306261 10.140976 40 H 8.130870 8.300501 7.946693 7.990576 8.072686 41 H 5.774338 6.113942 5.892720 5.864439 5.764064 42 H 4.309028 5.251016 5.278469 4.281195 2.974663 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475933 0.000000 26 C 6.093767 4.721082 3.028430 2.508349 1.400610 27 C 7.279623 5.973843 4.409673 3.779568 2.421903 28 C 7.451626 6.309442 5.209143 4.270241 2.794439 29 C 6.492814 5.521960 4.950443 3.765419 2.422056 30 C 5.133149 4.137124 3.768396 2.486305 1.400057 31 C 8.829810 7.727400 6.620238 5.705446 4.229659 32 H 6.295729 7.319562 9.048610 9.454136 10.879497 33 H 5.003229 6.456388 8.792683 8.603415 9.779699 34 H 2.953765 3.063573 4.300263 4.664160 5.988387 35 H 4.922228 5.323821 6.752792 6.298398 6.962092 36 H 1.085130 2.130202 4.480235 3.914006 4.953074 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288240 4.840330 2.737481 2.738093 2.162735 39 H 8.220308 6.865140 5.070787 4.653167 3.404470 40 H 6.953884 6.157741 5.889761 4.632817 3.404746 41 H 4.484856 3.744496 4.035262 2.679132 2.147664 42 H 2.758844 4.154229 6.486011 6.219169 7.372847 43 H 3.082748 4.119795 6.095438 6.159439 7.451226 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913051 13.228261 13.598800 12.713544 11.341158 33 H 11.051025 12.175640 12.169953 11.034697 9.786597 34 H 6.961525 8.220283 8.621767 7.868317 6.543067 35 H 8.143657 8.961550 8.749690 7.669996 6.702680 36 H 6.254985 7.325199 7.327642 6.258576 4.970918 37 H 2.922604 4.252581 5.282383 5.303568 4.304188 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613334 9.735872 9.783617 8.717184 7.449130 43 H 8.517901 9.746569 10.031543 9.150180 7.832324 31 32 33 34 35 31 C 0.000000 32 H 15.006312 0.000000 33 H 13.458708 4.166948 0.000000 34 H 10.008226 5.504264 6.080780 0.000000 35 H 9.851649 7.882514 6.997035 4.191178 0.000000 36 H 8.645766 6.865465 4.864494 3.963291 5.177164 37 H 6.622012 9.745327 9.771024 5.005281 7.556384 38 H 4.582952 11.781796 11.257471 6.905998 8.587856 39 H 2.675669 14.045798 13.147908 9.025615 9.915783 40 H 2.676301 13.175480 11.220942 8.449479 7.757276 41 H 4.595917 10.706284 8.914829 6.105996 5.944718 42 H 11.092445 5.195672 2.573301 4.785176 6.271878 43 H 11.396461 4.810913 3.530604 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591368 2.279782 0.000000 39 H 8.313966 4.705984 2.453820 0.000000 40 H 6.590382 6.321158 4.956552 4.303159 0.000000 41 H 4.194460 4.776249 4.296245 4.955347 2.475365 42 H 2.491821 7.491424 8.824347 10.690012 8.997379 43 H 3.227435 6.971383 8.518654 10.596883 9.608855 41 42 43 41 H 0.000000 42 H 6.657410 0.000000 43 H 7.234820 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258434 0.0643666 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8537915012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8196440637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1284. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2522 1771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1799 1307. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001339 -0.000000224 -0.000000149 2 9 -0.000000300 -0.000001690 -0.000000003 3 9 -0.000001170 0.000001160 0.000000103 4 8 0.000001086 0.000000585 -0.000000056 5 1 0.000001212 0.000000774 -0.000000149 6 7 0.000000023 0.000001981 0.000000059 7 7 0.000000816 0.000001407 -0.000000087 8 7 0.000000301 0.000001766 -0.000000006 9 7 0.000000095 -0.000000148 -0.000000020 10 7 -0.000000996 -0.000001955 0.000000108 11 6 0.000000764 0.000001661 -0.000000121 12 6 -0.000000212 0.000002161 -0.000000063 13 6 0.000000220 0.000001656 0.000000019 14 6 0.000000472 0.000001114 -0.000000001 15 6 -0.000000373 0.000000082 0.000000045 16 6 0.000000021 -0.000000472 -0.000000026 17 6 -0.000000358 -0.000000946 0.000000097 18 6 -0.000001321 -0.000000903 0.000000117 19 6 -0.000001563 -0.000000082 0.000000141 20 6 -0.000000976 0.000000374 0.000000114 21 6 -0.000000001 0.000000534 -0.000000022 22 6 0.000000390 0.000000083 -0.000000045 23 6 0.000001140 -0.000000746 -0.000000101 24 6 0.000000526 -0.000000556 -0.000000055 25 6 0.000000162 -0.000000897 -0.000000007 26 6 0.000000586 -0.000001246 -0.000000025 27 6 0.000000310 -0.000001542 -0.000000070 28 6 -0.000000438 -0.000001399 0.000000089 29 6 -0.000000858 -0.000001102 0.000000073 30 6 -0.000000562 -0.000000744 0.000000066 31 6 -0.000000767 -0.000001730 0.000000052 32 1 0.000001060 0.000001441 -0.000000084 33 1 -0.000000714 0.000002374 0.000000054 34 1 0.000000607 -0.000000593 -0.000000053 35 1 -0.000001626 -0.000001361 0.000000131 36 1 -0.000000419 0.000000911 0.000000015 37 1 0.000001646 -0.000001059 -0.000000136 38 1 0.000001214 -0.000001275 -0.000000127 39 1 0.000000667 -0.000001779 -0.000000068 40 1 -0.000001462 -0.000001026 0.000000146 41 1 -0.000000923 -0.000000546 0.000000101 42 1 -0.000000291 0.000001914 0.000000018 43 1 0.000000675 0.000002046 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000886 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 0.000000049 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 73 DE= 9.09D-12 DEPred=-2.68D-11 R=-3.39D-01 Trust test=-3.39D-01 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00196 0.00282 0.00990 0.01072 Eigenvalues --- 0.01215 0.01474 0.01500 0.01581 0.01800 Eigenvalues --- 0.01879 0.01893 0.01978 0.02034 0.02098 Eigenvalues --- 0.02100 0.02151 0.02158 0.02165 0.02189 Eigenvalues --- 0.02202 0.02212 0.02229 0.02257 0.02384 Eigenvalues --- 0.02454 0.02477 0.02541 0.02567 0.02674 Eigenvalues --- 0.02821 0.03412 0.04974 0.05314 0.05342 Eigenvalues --- 0.05549 0.05889 0.06566 0.06844 0.07215 Eigenvalues --- 0.07639 0.08353 0.09126 0.10091 0.12168 Eigenvalues --- 0.13017 0.15221 0.15824 0.15943 0.15962 Eigenvalues --- 0.15998 0.16002 0.16011 0.16031 0.16124 Eigenvalues --- 0.16650 0.17696 0.18728 0.20250 0.21026 Eigenvalues --- 0.22006 0.22417 0.22838 0.22987 0.23897 Eigenvalues --- 0.23993 0.24267 0.24573 0.24654 0.24995 Eigenvalues --- 0.25016 0.25540 0.25938 0.26169 0.27812 Eigenvalues --- 0.28776 0.30152 0.30712 0.31021 0.32304 Eigenvalues --- 0.32495 0.33293 0.34400 0.34798 0.34989 Eigenvalues --- 0.35094 0.35167 0.35253 0.35363 0.35415 Eigenvalues --- 0.35451 0.35501 0.35616 0.35686 0.35793 Eigenvalues --- 0.35990 0.36058 0.36393 0.40450 0.41092 Eigenvalues --- 0.42068 0.42552 0.44229 0.45823 0.46594 Eigenvalues --- 0.46692 0.47868 0.48610 0.48944 0.49881 Eigenvalues --- 0.50897 0.51180 0.51963 0.52548 0.53565 Eigenvalues --- 0.55072 0.56726 0.57496 0.58217 0.61401 Eigenvalues --- 0.64434 0.66992 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.22393357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62060 0.37940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 -0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 -0.00000 0.00000 -0.00000 1.55422 A2 1.86623 0.00000 -0.00000 0.00000 0.00000 1.86623 A3 1.79424 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-0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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 0.000007 0.000004 NO Predicted change in Energy=-7.734592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726299 5.241538 7.313100 2 9 0 -1.081845 8.017271 3.886909 3 9 0 3.941705 9.708332 4.064342 4 8 0 3.113891 5.632911 4.849567 5 1 0 3.282449 5.418425 3.910369 6 7 0 5.207413 7.486103 0.927545 7 7 0 4.350324 6.048700 2.434506 8 7 0 4.957692 7.084121 3.062197 9 7 0 2.066891 7.504829 8.473768 10 7 0 -0.539573 9.410704 15.374337 11 6 0 4.524181 6.338777 1.157601 12 6 0 5.457645 7.928325 2.149244 13 6 0 4.960715 7.154484 4.513430 14 6 0 3.562379 6.916828 5.053806 15 6 0 2.450032 8.030578 4.955237 16 6 0 1.092110 7.559650 4.616781 17 6 0 0.152619 8.435632 4.211314 18 6 0 0.395113 9.854246 4.354302 19 6 0 1.684795 10.264469 4.333390 20 6 0 2.693105 9.394722 4.472215 21 6 0 3.118987 7.538253 6.306815 22 6 0 2.337710 6.872014 7.368991 23 6 0 1.066193 5.465757 8.879147 24 6 0 1.345621 6.720368 9.345928 25 6 0 0.942366 7.281867 10.649953 26 6 0 0.409199 6.470506 11.659475 27 6 0 0.024312 7.012874 12.874911 28 6 0 0.174990 8.386313 13.099488 29 6 0 0.713173 9.206768 12.102050 30 6 0 1.092453 8.653120 10.889331 31 6 0 -0.220104 8.952823 14.357592 32 1 0 4.145174 5.699424 0.373701 33 1 0 5.983087 8.833367 2.414272 34 1 0 0.855983 6.508017 4.712400 35 1 0 -0.443508 10.491786 4.629430 36 1 0 3.764718 8.310598 6.711810 37 1 0 0.507977 4.673824 9.356480 38 1 0 0.300855 5.402542 11.506704 39 1 0 -0.386204 6.377441 13.651175 40 1 0 0.830524 10.269952 12.278184 41 1 0 1.509601 9.282290 10.112356 42 1 0 5.360204 8.120754 4.807195 43 1 0 5.603746 6.364693 4.909653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227729 0.000000 3 F 5.951025 5.303511 0.000000 4 O 2.854396 4.920984 4.232129 0.000000 5 H 3.745861 5.079530 4.342998 0.978013 0.000000 6 N 7.611277 6.970993 4.047198 4.816578 4.108287 7 N 5.598009 5.957618 4.026940 2.744844 1.927635 8 N 5.648645 6.166598 2.987140 2.949629 2.510056 9 N 2.566250 5.587165 5.273840 4.211308 5.162874 10 N 9.354125 11.584330 12.169076 11.763940 12.726692 11 C 6.849982 6.457089 4.488020 4.014696 3.157005 12 C 6.914273 6.767002 3.022267 4.248983 3.759340 13 C 4.686038 6.135916 2.786073 2.416388 2.488806 14 C 3.358898 4.913395 2.985871 1.375245 1.905523 15 C 3.723177 3.689940 2.415294 2.490117 2.933941 16 C 3.611922 2.338421 3.611401 2.802519 3.143477 17 C 4.722264 1.343193 3.999818 4.126953 4.357745 18 C 5.639470 2.402986 3.561416 5.045465 5.311337 19 C 5.840397 3.592151 2.339940 4.874432 5.120116 20 C 5.123892 4.060813 1.350450 3.804034 4.058809 21 C 2.868290 4.871591 3.227196 2.398734 3.203646 22 C 1.742240 5.012970 4.640927 2.912959 3.868788 23 C 1.714210 6.003893 7.032095 4.523109 5.440844 24 C 2.542487 6.113546 6.600207 4.952434 5.915375 25 C 3.988995 7.097676 7.632434 6.409294 7.373629 26 C 4.704900 8.064024 8.980432 7.375077 8.331331 27 C 6.080142 9.111343 10.011872 8.709531 9.670611 28 C 6.765978 9.305237 9.877740 9.180390 10.144189 29 C 6.299484 8.492675 8.676389 8.434121 9.383835 30 C 4.982978 7.359741 7.470755 7.048873 7.997827 31 C 8.196766 10.547656 11.128452 10.608481 11.571703 32 H 7.363143 6.710944 5.452851 4.593621 3.651202 33 H 7.417546 7.262778 2.766864 4.940230 4.603649 34 H 3.020771 2.591228 4.492625 2.425443 2.778165 35 H 6.282933 2.661210 4.490347 6.025962 6.335519 36 H 3.733072 5.617409 2.999012 3.325888 4.055283 37 H 2.445814 6.604724 8.071152 5.293665 6.157292 38 H 4.432169 8.173735 9.337257 7.230747 8.160543 39 H 6.776735 9.925414 11.033268 9.501226 10.452848 40 H 7.123160 8.896360 8.801253 9.049876 9.978456 41 H 4.920413 6.860908 6.532619 6.602171 7.519115 42 H 5.270172 6.508275 2.254855 3.352176 3.524762 43 H 4.698152 6.962338 3.828427 2.595861 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618691 6.149701 0.000000 10 N 15.666580 14.235638 13.682898 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401101 12 C 1.323149 2.200119 1.340192 7.188613 14.596820 13 C 3.609627 2.432542 1.452941 4.917441 12.381558 14 C 4.478420 2.869711 2.437498 3.778673 11.382389 15 C 4.911406 3.727337 3.281424 3.578165 10.927036 16 C 5.527349 4.202529 4.193517 3.978637 11.036929 17 C 6.102105 5.145408 5.122088 4.764383 11.226886 18 C 6.364668 5.814766 5.491836 5.028379 11.068492 19 C 5.632755 5.336995 4.737341 4.990425 11.295098 20 C 4.746499 4.253763 3.529218 4.469481 11.371311 21 C 5.770684 4.327787 3.756943 2.409088 9.955455 22 C 7.078455 5.392366 5.045570 1.301664 8.877458 23 C 9.190184 7.256634 7.183299 2.307281 7.767148 24 C 9.293491 7.566184 7.257042 1.377053 6.865389 25 C 10.618736 8.979335 8.586967 2.459685 5.389609 26 C 11.799518 10.040440 9.745692 3.737178 4.831680 27 C 13.031808 11.342225 10.983290 4.876905 3.509229 28 C 13.201964 11.689299 11.194515 5.074800 2.595171 29 C 12.166694 10.801096 10.209824 4.230080 3.509818 30 C 10.841218 9.427661 8.869377 2.846585 4.832465 31 C 14.559374 13.095141 12.565332 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555106 16.147431 33 H 2.151080 3.228111 2.128638 7.336150 14.520389 34 H 5.849506 4.196450 4.458597 4.075269 11.137776 35 H 7.393983 6.894891 6.575816 5.477495 10.799583 36 H 6.018213 4.873854 4.030770 2.576116 9.735323 37 H 10.051893 8.035399 8.076354 3.350222 7.729812 38 H 11.846272 9.955928 9.788950 4.091112 5.632962 39 H 13.943043 12.180166 11.882049 5.839026 3.491918 40 H 12.479743 11.274128 10.588553 4.862930 3.493084 41 H 10.062845 8.802000 8.150216 2.480910 5.648367 42 H 3.934185 3.308009 2.069213 4.966793 12.171106 43 H 4.155938 2.792360 2.085199 5.148997 12.511122 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612706 1.517837 0.000000 15 C 4.646109 4.114583 2.695601 1.577172 0.000000 16 C 5.023502 5.028176 3.891136 2.589680 1.476576 17 C 5.729967 5.714262 4.985017 3.826620 2.448590 18 C 6.294969 5.848135 5.306483 4.375992 2.812398 19 C 5.792996 4.945954 4.520627 3.905256 2.441834 20 C 4.866036 3.897332 3.187855 2.689581 1.467407 21 C 5.470623 4.786113 2.599129 1.467242 1.586395 22 C 6.606540 6.172159 3.887695 2.619524 2.679757 23 C 8.505417 8.404801 6.089218 4.792680 4.887779 24 C 8.791903 8.376166 6.050652 4.834762 4.713231 25 C 10.189385 9.647161 7.336230 6.189877 5.938301 26 C 11.280061 10.865382 8.500004 7.333253 7.179528 27 C 12.569748 12.058154 9.710946 8.584685 8.345122 28 C 12.873094 12.166513 9.906612 8.852502 8.463521 29 C 11.938598 11.099675 8.935358 7.939744 7.448291 30 C 10.575420 9.796394 7.606672 6.570281 6.119154 31 C 14.268189 13.502969 11.268648 10.247579 9.817557 32 H 1.080240 3.137377 4.463145 4.870843 5.412787 33 H 3.151287 1.079551 2.875823 4.062031 4.425320 34 H 5.110862 5.455486 4.160087 2.758308 2.217690 35 H 7.347041 6.895379 6.352689 5.385866 3.812646 36 H 5.942567 4.881511 2.756789 2.175434 2.211868 37 H 9.280279 9.329268 7.031051 5.733536 5.866030 38 H 11.216816 10.978803 8.584257 7.387184 7.378838 39 H 13.423963 12.994238 10.615636 9.476128 9.294968 40 H 12.359798 11.379319 9.330381 8.420101 7.827078 41 H 9.896444 8.990630 6.912721 5.949642 5.389533 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904360 3.175870 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639111 3.741090 4.073773 3.658356 2.644543 22 C 3.098229 4.146136 4.664305 4.598905 3.857677 23 C 4.748981 5.607444 6.339038 6.638842 6.124104 24 C 4.809730 5.543433 5.970007 6.148271 5.720224 25 C 6.041420 6.588698 6.822891 7.024677 6.759711 26 C 7.159060 7.707311 8.050804 8.348223 8.088508 27 C 8.344811 8.780581 8.989530 9.289115 9.132412 28 C 8.572095 8.888339 8.870262 9.091285 9.043651 29 C 7.673711 7.948118 7.781258 7.900308 7.884785 30 C 6.367147 6.747332 6.680987 6.776996 6.655181 31 C 9.927045 10.166285 10.062646 10.287550 10.315170 32 H 5.548456 6.176941 6.868093 6.524741 5.706273 33 H 5.513171 6.114075 6.002614 4.919998 3.920999 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477917 4.394926 4.392600 3.714913 2.709145 37 H 5.579781 6.383589 7.202173 7.607342 7.135664 38 H 7.262936 7.902172 8.425165 8.775538 8.434714 39 H 9.230564 9.676644 9.956429 10.306268 10.140978 40 H 8.130883 8.300523 7.946716 7.990592 8.072694 41 H 5.774351 6.113961 5.892741 5.864454 5.764071 42 H 4.309028 5.251016 5.278469 4.281196 2.974664 43 H 4.676383 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093767 4.721082 3.028430 2.508349 1.400610 27 C 7.279623 5.973843 4.409673 3.779568 2.421903 28 C 7.451626 6.309442 5.209144 4.270242 2.794439 29 C 6.492813 5.521960 4.950444 3.765419 2.422056 30 C 5.133149 4.137124 3.768397 2.486305 1.400057 31 C 8.829809 7.727400 6.620238 5.705446 4.229658 32 H 6.295729 7.319562 9.048609 9.454136 10.879498 33 H 5.003227 6.456386 8.792682 8.603413 9.779697 34 H 2.953766 3.063574 4.300264 4.664163 5.988392 35 H 4.922230 5.323826 6.752797 6.298408 6.962106 36 H 1.085130 2.130202 4.480235 3.914005 4.953073 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288241 4.840330 2.737480 2.738093 2.162735 39 H 8.220308 6.865140 5.070787 4.653167 3.404470 40 H 6.953883 6.157740 5.889762 4.632817 3.404746 41 H 4.484855 3.744495 4.035263 2.679132 2.147664 42 H 2.758845 4.154229 6.486011 6.219169 7.372846 43 H 3.082748 4.119795 6.095438 6.159438 7.451223 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913051 13.228261 13.598801 12.713546 11.341159 33 H 11.051023 12.175638 12.169951 11.034694 9.786593 34 H 6.961528 8.220288 8.621774 7.868327 6.543077 35 H 8.143669 8.961565 8.749711 7.670022 6.702704 36 H 6.254985 7.325198 7.327640 6.258572 4.970915 37 H 2.922604 4.252581 5.282383 5.303569 4.304189 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613333 9.735871 9.783614 8.717180 7.449127 43 H 8.517900 9.746566 10.031538 9.150173 7.832318 31 32 33 34 35 31 C 0.000000 32 H 15.006314 0.000000 33 H 13.458705 4.166948 0.000000 34 H 10.008234 5.504263 6.080776 0.000000 35 H 9.851673 7.882510 6.997028 4.191178 0.000000 36 H 8.645764 6.865465 4.864492 3.963291 5.177167 37 H 6.622013 9.745326 9.771023 5.005282 7.556389 38 H 4.582952 11.781795 11.257471 6.905998 8.587863 39 H 2.675669 14.045797 13.147906 9.025618 9.915796 40 H 2.676301 13.175483 11.220938 8.449490 7.757307 41 H 4.595917 10.706287 8.914825 6.106008 5.944745 42 H 11.092441 5.195672 2.573301 4.785176 6.271879 43 H 11.396455 4.810912 3.530606 4.754020 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591369 2.279780 0.000000 39 H 8.313966 4.705984 2.453820 0.000000 40 H 6.590378 6.321159 4.956552 4.303159 0.000000 41 H 4.194455 4.776250 4.296245 4.955347 2.475365 42 H 2.491822 7.491424 8.824348 10.690011 8.997373 43 H 3.227436 6.971383 8.518655 10.596881 9.608847 41 42 43 41 H 0.000000 42 H 6.657405 0.000000 43 H 7.234813 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258432 0.0643666 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8536584831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8195110489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2152 1826. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001352 -0.000000225 -0.000000128 2 9 -0.000000359 -0.000001695 0.000000022 3 9 -0.000001140 0.000001184 0.000000049 4 8 0.000001091 0.000000620 -0.000000062 5 1 0.000001215 0.000000778 -0.000000162 6 7 0.000000034 0.000001979 0.000000040 7 7 0.000000757 0.000001403 -0.000000100 8 7 0.000000310 0.000001769 0.000000003 9 7 0.000000084 -0.000000168 -0.000000093 10 7 -0.000001042 -0.000001939 0.000000088 11 6 0.000000736 0.000001711 -0.000000094 12 6 -0.000000150 0.000002107 -0.000000097 13 6 0.000000204 0.000001650 0.000000053 14 6 0.000000404 0.000001105 -0.000000017 15 6 -0.000000374 0.000000004 0.000000027 16 6 0.000000038 -0.000000443 -0.000000048 17 6 -0.000000247 -0.000000987 0.000000101 18 6 -0.000001382 -0.000000886 0.000000152 19 6 -0.000001634 0.000000022 0.000000144 20 6 -0.000000933 0.000000288 0.000000124 21 6 -0.000000019 0.000000542 -0.000000010 22 6 0.000000443 0.000000116 -0.000000012 23 6 0.000001174 -0.000000785 -0.000000096 24 6 0.000000520 -0.000000530 -0.000000054 25 6 0.000000175 -0.000000896 0.000000019 26 6 0.000000647 -0.000001262 -0.000000010 27 6 0.000000356 -0.000001487 -0.000000037 28 6 -0.000000454 -0.000001400 0.000000070 29 6 -0.000000942 -0.000001106 0.000000100 30 6 -0.000000603 -0.000000748 0.000000060 31 6 -0.000000726 -0.000001755 0.000000033 32 1 0.000001047 0.000001458 -0.000000079 33 1 -0.000000698 0.000002368 0.000000062 34 1 0.000000614 -0.000000564 -0.000000062 35 1 -0.000001597 -0.000001374 0.000000167 36 1 -0.000000417 0.000000901 0.000000021 37 1 0.000001630 -0.000001071 -0.000000130 38 1 0.000001261 -0.000001285 -0.000000109 39 1 0.000000701 -0.000001788 -0.000000057 40 1 -0.000001520 -0.000001026 0.000000120 41 1 -0.000000955 -0.000000534 0.000000073 42 1 -0.000000297 0.000001908 0.000000013 43 1 0.000000694 0.000002039 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000046 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 74 DE= 2.77D-11 DEPred=-7.73D-12 R=-3.59D+00 Trust test=-3.59D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00252 0.00347 0.00940 0.01072 Eigenvalues --- 0.01191 0.01441 0.01489 0.01576 0.01801 Eigenvalues --- 0.01880 0.01897 0.01959 0.02027 0.02095 Eigenvalues --- 0.02101 0.02109 0.02152 0.02159 0.02189 Eigenvalues --- 0.02199 0.02212 0.02224 0.02254 0.02352 Eigenvalues --- 0.02455 0.02489 0.02542 0.02553 0.02675 Eigenvalues --- 0.02813 0.03419 0.04471 0.05300 0.05358 Eigenvalues --- 0.05539 0.05813 0.06560 0.06750 0.07209 Eigenvalues --- 0.07524 0.08371 0.09051 0.10070 0.12173 Eigenvalues --- 0.13010 0.14851 0.15781 0.15892 0.15961 Eigenvalues --- 0.15996 0.15999 0.16006 0.16031 0.16123 Eigenvalues --- 0.16643 0.17642 0.18682 0.20175 0.21010 Eigenvalues --- 0.21997 0.22207 0.22835 0.22986 0.23891 Eigenvalues --- 0.23969 0.24276 0.24438 0.24626 0.24967 Eigenvalues --- 0.25010 0.25540 0.25922 0.26155 0.27610 Eigenvalues --- 0.28912 0.29835 0.30488 0.31140 0.32366 Eigenvalues --- 0.32593 0.33256 0.34287 0.34767 0.34993 Eigenvalues --- 0.35036 0.35162 0.35244 0.35362 0.35419 Eigenvalues --- 0.35456 0.35477 0.35627 0.35692 0.35790 Eigenvalues --- 0.35991 0.36049 0.36532 0.40402 0.40860 Eigenvalues --- 0.42061 0.42554 0.44171 0.45813 0.46279 Eigenvalues --- 0.46664 0.47865 0.48525 0.48799 0.49852 Eigenvalues --- 0.50362 0.51110 0.51931 0.52498 0.53537 Eigenvalues --- 0.55011 0.56679 0.57481 0.58147 0.61371 Eigenvalues --- 0.64428 0.67155 1.28404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.80728483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60078869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.941332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726338 5.241519 7.313112 2 9 0 -1.081849 8.017305 3.886980 3 9 0 3.941717 9.708324 4.064336 4 8 0 3.113887 5.632904 4.849557 5 1 0 3.282430 5.418427 3.910354 6 7 0 5.207407 7.486103 0.927529 7 7 0 4.350289 6.048710 2.434484 8 7 0 4.957683 7.084115 3.062179 9 7 0 2.066908 7.504820 8.473767 10 7 0 -0.539643 9.410727 15.374296 11 6 0 4.524149 6.338791 1.157581 12 6 0 5.457653 7.928311 2.149230 13 6 0 4.960718 7.154467 4.513413 14 6 0 3.562385 6.916817 5.053800 15 6 0 2.450046 8.030576 4.955249 16 6 0 1.092115 7.559661 4.616809 17 6 0 0.152624 8.435653 4.211368 18 6 0 0.395131 9.854265 4.354366 19 6 0 1.684816 10.264477 4.333433 20 6 0 2.693122 9.394721 4.472232 21 6 0 3.119011 7.538238 6.306818 22 6 0 2.337736 6.872000 7.368996 23 6 0 1.066226 5.465741 8.879156 24 6 0 1.345641 6.720358 9.345930 25 6 0 0.942371 7.281864 10.649947 26 6 0 0.409232 6.470501 11.659482 27 6 0 0.024327 7.012876 12.874909 28 6 0 0.174958 8.386324 13.099464 29 6 0 0.713115 9.206780 12.102013 30 6 0 1.092414 8.653125 10.889303 31 6 0 -0.220156 8.952840 14.357558 32 1 0 4.145124 5.699451 0.373678 33 1 0 5.983117 8.833340 2.414261 34 1 0 0.855983 6.508029 4.712423 35 1 0 -0.443478 10.491809 4.629517 36 1 0 3.764751 8.310576 6.711811 37 1 0 0.508012 4.673808 9.356491 38 1 0 0.300924 5.402531 11.506728 39 1 0 -0.386169 6.377442 13.651184 40 1 0 0.830430 10.269971 12.278130 41 1 0 1.509541 9.282297 10.112318 42 1 0 5.360216 8.120734 4.807180 43 1 0 5.603748 6.364670 4.909626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227742 0.000000 3 F 5.951034 5.303510 0.000000 4 O 2.854396 4.920988 4.232129 0.000000 5 H 3.745862 5.079533 4.342993 0.978013 0.000000 6 N 7.611286 6.971031 4.047196 4.816584 4.108293 7 N 5.598008 5.957620 4.026924 2.744843 1.927634 8 N 5.648644 6.166611 2.987135 2.949630 2.510058 9 N 2.566250 5.587122 5.273844 4.211310 5.162874 10 N 9.354124 11.584215 12.169073 11.763942 12.726690 11 C 6.849987 6.457109 4.488007 4.014699 3.157008 12 C 6.914279 6.767037 3.022274 4.248988 3.759345 13 C 4.686032 6.135921 2.786075 2.416388 2.488808 14 C 3.358897 4.913396 2.985874 1.375245 1.905523 15 C 3.723185 3.689940 2.415295 2.490117 2.933938 16 C 3.611934 2.338421 3.611400 2.802520 3.143476 17 C 4.722275 1.343193 3.999817 4.126956 4.357746 18 C 5.639478 2.402986 3.561416 5.045466 5.311337 19 C 5.840404 3.592150 2.339940 4.874432 5.120114 20 C 5.123901 4.060813 1.350450 3.804035 4.058806 21 C 2.868289 4.871586 3.227204 2.398735 3.203645 22 C 1.742240 5.012955 4.640934 2.912960 3.868788 23 C 1.714210 6.003876 7.032102 4.523110 5.440844 24 C 2.542487 6.113502 6.600211 4.952435 5.915375 25 C 3.988995 7.097609 7.632435 6.409296 7.373628 26 C 4.704901 8.063976 8.980434 7.375080 8.331333 27 C 6.080142 9.111277 10.011872 8.709533 9.670612 28 C 6.765977 9.305139 9.877738 9.180391 10.144187 29 C 6.299483 8.492556 8.676386 8.434122 9.383831 30 C 4.982976 7.359634 7.470753 7.048873 7.997823 31 C 8.196765 10.547547 11.128449 10.608483 11.571701 32 H 7.363150 6.710961 5.452833 4.593623 3.651205 33 H 7.417553 7.262821 2.766886 4.940237 4.603655 34 H 3.020786 2.591228 4.492623 2.425444 2.778164 35 H 6.282939 2.661211 4.490347 6.025962 6.335518 36 H 3.733069 5.617403 2.999024 3.325889 4.055283 37 H 2.445815 6.604709 8.071158 5.293666 6.157293 38 H 4.432171 8.173718 9.337260 7.230751 8.160547 39 H 6.776736 9.925361 11.033269 9.501229 10.452850 40 H 7.123158 8.896219 8.801249 9.049876 9.978450 41 H 4.920411 6.860783 6.532616 6.602170 7.519108 42 H 5.270165 6.508277 2.254861 3.352176 3.524763 43 H 4.698141 6.962343 3.828431 2.595862 2.698599 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173665 6.618687 6.149704 0.000000 10 N 15.666583 14.235635 13.682906 7.618654 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401096 12 C 1.323149 2.200119 1.340192 7.188621 14.596831 13 C 3.609627 2.432543 1.452941 4.917447 12.381576 14 C 4.478425 2.869707 2.437498 3.778674 11.382392 15 C 4.911417 3.727327 3.281424 3.578154 10.927012 16 C 5.527371 4.202524 4.193523 3.978612 11.036874 17 C 6.102137 5.145406 5.122098 4.764345 11.226796 18 C 6.364700 5.814763 5.491845 5.028339 11.068395 19 C 5.632778 5.336988 4.737346 4.990398 11.295033 20 C 4.746512 4.253752 3.529219 4.469469 11.371280 21 C 5.770690 4.327783 3.756943 2.409088 9.955456 22 C 7.078462 5.392363 5.045570 1.301664 8.877459 23 C 9.190191 7.256633 7.183299 2.307281 7.767147 24 C 9.293496 7.566182 7.257044 1.377053 6.865389 25 C 10.618741 8.979332 8.586970 2.459685 5.389609 26 C 11.799523 10.040439 9.745694 3.737176 4.831680 27 C 13.031813 11.342224 10.983294 4.876904 3.509228 28 C 13.201968 11.689296 11.194521 5.074800 2.595171 29 C 12.166696 10.801091 10.209832 4.230082 3.509819 30 C 10.841220 9.427656 8.869384 2.846587 4.832466 31 C 14.559377 13.095138 12.565339 6.476606 1.159951 32 H 2.151121 2.100238 3.131388 8.555103 16.147419 33 H 2.151080 3.228110 2.128638 7.336162 14.520409 34 H 5.849526 4.196446 4.458602 4.075247 11.137726 35 H 7.394017 6.894889 6.575825 5.477445 10.799456 36 H 6.018217 4.873850 4.030770 2.576122 9.735336 37 H 10.051901 8.035399 8.076355 3.350222 7.729809 38 H 11.846278 9.955929 9.788949 4.091108 5.632962 39 H 13.943049 12.180166 11.882052 5.839025 3.491917 40 H 12.479744 11.274122 10.588562 4.862933 3.493085 41 H 10.062847 8.801992 8.150224 2.480914 5.648367 42 H 3.934184 3.308008 2.069212 4.966798 12.171127 43 H 4.155934 2.792367 2.085200 5.149008 12.511156 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481025 2.536759 0.000000 14 C 4.054581 3.612712 1.517837 0.000000 15 C 4.646109 4.114596 2.695599 1.577171 0.000000 16 C 5.023509 5.028198 3.891138 2.589680 1.476576 17 C 5.729981 5.714293 4.985021 3.826621 2.448590 18 C 6.294981 5.848167 5.306485 4.375992 2.812397 19 C 5.793001 4.945979 4.520628 3.905255 2.441833 20 C 4.866033 3.897349 3.187855 2.689581 1.467407 21 C 5.470624 4.786120 2.599127 1.467242 1.586395 22 C 6.606541 6.172166 3.887695 2.619524 2.679754 23 C 8.505420 8.404808 6.089217 4.792680 4.887778 24 C 8.791904 8.376174 6.050657 4.834763 4.713222 25 C 10.189384 9.647169 7.336238 6.189879 5.938286 26 C 11.280063 10.865389 8.500008 7.333254 7.179519 27 C 12.569748 12.058161 9.710953 8.584686 8.345109 28 C 12.873090 12.166523 9.906626 8.852504 8.463500 29 C 11.938591 11.099686 8.935377 7.939747 7.448263 30 C 10.575414 9.796405 7.606689 6.570283 6.119128 31 C 14.268185 13.502980 11.268664 10.247582 9.817534 32 H 1.080240 3.137377 4.463146 4.870843 5.412784 33 H 3.151287 1.079552 2.875822 4.062040 4.425341 34 H 5.110870 5.455505 4.160089 2.758308 2.217691 35 H 7.347055 6.895411 6.352689 5.385863 3.812644 36 H 5.942567 4.881515 2.756787 2.175435 2.211868 37 H 9.280283 9.329274 7.031050 5.733536 5.866031 38 H 11.216820 10.978807 8.584253 7.387183 7.378836 39 H 13.423965 12.994245 10.615640 9.476129 9.294958 40 H 12.359788 11.379332 9.330406 8.420105 7.827045 41 H 9.896434 8.990642 6.912743 5.949645 5.389501 42 H 4.146553 2.666688 1.086080 2.177712 2.915329 43 H 3.904362 3.175863 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639108 3.741085 4.073766 3.658353 2.644545 22 C 3.098222 4.146124 4.664291 4.598896 3.857676 23 C 4.748975 5.607432 6.339024 6.638834 6.124104 24 C 4.809707 5.543397 5.969970 6.148247 5.720214 25 C 6.041386 6.588644 6.822833 7.024639 6.759694 26 C 7.159039 7.707274 8.050762 8.348195 8.088497 27 C 8.344780 8.780529 8.989474 9.289077 9.132395 28 C 8.572047 8.888261 8.870179 9.091229 9.043625 29 C 7.673651 7.948023 7.781156 7.900239 7.884752 30 C 6.367091 6.747245 6.680894 6.776934 6.655151 31 C 9.926993 10.166200 10.062554 10.287488 10.315141 32 H 5.548460 6.176951 6.868101 6.524740 5.706266 33 H 5.513200 6.114115 6.002656 4.920037 3.921028 34 H 1.082050 2.112228 3.396746 3.865424 3.430126 35 H 3.309939 2.181275 1.088777 2.160783 3.326650 36 H 3.477914 4.394920 4.392592 3.714908 2.709147 37 H 5.579777 6.383578 7.202162 7.607336 7.135665 38 H 7.262931 7.902158 8.425146 8.775525 8.434710 39 H 9.230541 9.676603 9.956382 10.306236 10.140965 40 H 8.130812 8.300410 7.946593 7.990509 8.072654 41 H 5.774282 6.113856 5.892628 5.864377 5.764033 42 H 4.309028 5.251017 5.278469 4.281195 2.974663 43 H 4.676384 5.872928 6.294066 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588826 2.539556 1.475933 0.000000 26 C 6.093765 4.721081 3.028432 2.508349 1.400610 27 C 7.279622 5.973842 4.409674 3.779568 2.421903 28 C 7.451627 6.309442 5.209143 4.270241 2.794439 29 C 6.492816 5.521961 4.950441 3.765419 2.422056 30 C 5.133151 4.137124 3.768394 2.486305 1.400057 31 C 8.829811 7.727400 6.620237 5.705446 4.229658 32 H 6.295729 7.319563 9.048613 9.454135 10.879493 33 H 5.003238 6.456396 8.792690 8.603424 9.779710 34 H 2.953764 3.063568 4.300259 4.664143 5.988362 35 H 4.922220 5.323806 6.752777 6.298360 6.962033 36 H 1.085130 2.130203 4.480235 3.914009 4.953079 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288237 4.840328 2.737484 2.738093 2.162735 39 H 8.220307 6.865139 5.070789 4.653167 3.404470 40 H 6.953887 6.157742 5.889759 4.632817 3.404746 41 H 4.484860 3.744497 4.035259 2.679131 2.147663 42 H 2.758843 4.154229 6.486009 6.219173 7.372854 43 H 3.082747 4.119796 6.095437 6.159447 7.451240 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913051 13.228259 13.598792 12.713532 11.341147 33 H 11.051032 12.175649 12.169967 11.034715 9.786613 34 H 6.961510 8.220261 8.621731 7.868272 6.543026 35 H 8.143613 8.961490 8.749602 7.669890 6.702585 36 H 6.254985 7.325202 7.327651 6.258590 4.970932 37 H 2.922607 4.252582 5.282381 5.303564 4.304184 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871439 3.392186 2.144501 1.083309 42 H 8.613335 9.735877 9.783630 8.717203 7.449147 43 H 8.517908 9.746582 10.031565 9.150209 7.832350 31 32 33 34 35 31 C 0.000000 32 H 15.006303 0.000000 33 H 13.458723 4.166948 0.000000 34 H 10.008187 5.504268 6.080800 0.000000 35 H 9.851553 7.882521 6.997071 4.191178 0.000000 36 H 8.645776 6.865464 4.864500 3.963290 5.177154 37 H 6.622010 9.745330 9.771031 5.005279 7.556372 38 H 4.582952 11.781801 11.257474 6.905997 8.587835 39 H 2.675668 14.045798 13.147915 9.025599 9.915733 40 H 2.676301 13.175464 11.220963 8.449425 7.757148 41 H 4.595918 10.706269 8.914849 6.105945 5.944603 42 H 11.092460 5.195672 2.573301 4.785176 6.271876 43 H 11.396487 4.810917 3.530594 4.754021 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591362 2.279790 0.000000 39 H 8.313966 4.705987 2.453821 0.000000 40 H 6.590401 6.321153 4.956552 4.303159 0.000000 41 H 4.194480 4.776244 4.296245 4.955347 2.475366 42 H 2.491820 7.491422 8.824341 10.690014 8.997404 43 H 3.227434 6.971381 8.518651 10.596891 9.608892 41 42 43 41 H 0.000000 42 H 6.657433 0.000000 43 H 7.234852 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258444 0.0643668 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8545363908 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8203889351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000010 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2113 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2497 1745. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001417 -0.000000236 -0.000000092 2 9 -0.000000174 -0.000001620 0.000000019 3 9 -0.000001276 0.000001039 0.000000141 4 8 0.000000990 0.000000544 -0.000000146 5 1 0.000001195 0.000000810 -0.000000044 6 7 0.000000026 0.000002064 0.000000026 7 7 0.000000851 0.000001396 0.000000029 8 7 0.000000347 0.000001678 -0.000000052 9 7 0.000000071 -0.000000020 0.000000118 10 7 -0.000000981 -0.000001936 0.000000143 11 6 0.000000823 0.000001702 -0.000000099 12 6 -0.000000340 0.000002198 -0.000000114 13 6 0.000000327 0.000001710 -0.000000114 14 6 0.000000639 0.000001006 0.000000043 15 6 -0.000000343 0.000000260 -0.000000006 16 6 0.000000064 -0.000000586 0.000000013 17 6 -0.000000717 -0.000000989 0.000000042 18 6 -0.000001336 -0.000000801 0.000000013 19 6 -0.000001309 -0.000000265 0.000000214 20 6 -0.000000943 0.000000510 0.000000110 21 6 0.000000062 0.000000651 -0.000000095 22 6 0.000000239 -0.000000001 -0.000000138 23 6 0.000000983 -0.000000707 -0.000000080 24 6 0.000000570 -0.000000696 -0.000000035 25 6 0.000000147 -0.000000970 -0.000000059 26 6 0.000000565 -0.000001284 0.000000017 27 6 0.000000274 -0.000001747 -0.000000107 28 6 -0.000000415 -0.000001334 0.000000104 29 6 -0.000000791 -0.000001030 -0.000000053 30 6 -0.000000570 -0.000000624 0.000000100 31 6 -0.000000790 -0.000001763 0.000000024 32 1 0.000001059 0.000001432 -0.000000054 33 1 -0.000000709 0.000002348 0.000000047 34 1 0.000000612 -0.000000652 -0.000000035 35 1 -0.000001698 -0.000001361 0.000000130 36 1 -0.000000387 0.000000878 0.000000025 37 1 0.000001697 -0.000001010 -0.000000156 38 1 0.000001216 -0.000001231 -0.000000106 39 1 0.000000678 -0.000001778 -0.000000073 40 1 -0.000001443 -0.000001019 0.000000154 41 1 -0.000000924 -0.000000555 0.000000154 42 1 -0.000000279 0.000001895 0.000000026 43 1 0.000000575 0.000002092 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000888 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 0.000000076 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 75 DE= -3.41D-11 DEPred=-1.94D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00188 0.00284 0.01000 0.01078 Eigenvalues --- 0.01215 0.01468 0.01511 0.01578 0.01803 Eigenvalues --- 0.01879 0.01895 0.01979 0.02035 0.02098 Eigenvalues --- 0.02100 0.02150 0.02155 0.02160 0.02190 Eigenvalues --- 0.02204 0.02212 0.02231 0.02255 0.02397 Eigenvalues --- 0.02455 0.02479 0.02542 0.02574 0.02682 Eigenvalues --- 0.02831 0.03416 0.04938 0.05313 0.05336 Eigenvalues --- 0.05565 0.05861 0.06568 0.06837 0.07226 Eigenvalues --- 0.07635 0.08367 0.09096 0.10087 0.12170 Eigenvalues --- 0.13002 0.15067 0.15828 0.15927 0.15963 Eigenvalues --- 0.15997 0.16001 0.16008 0.16031 0.16122 Eigenvalues --- 0.16647 0.17709 0.18720 0.20104 0.21025 Eigenvalues --- 0.22005 0.22422 0.22828 0.22979 0.23890 Eigenvalues --- 0.23987 0.24275 0.24538 0.24661 0.24992 Eigenvalues --- 0.25018 0.25554 0.25950 0.26182 0.27776 Eigenvalues --- 0.28856 0.30076 0.30590 0.31055 0.32396 Eigenvalues --- 0.32511 0.33290 0.34407 0.34783 0.34990 Eigenvalues --- 0.35098 0.35172 0.35250 0.35365 0.35417 Eigenvalues --- 0.35452 0.35499 0.35615 0.35690 0.35791 Eigenvalues --- 0.35991 0.36060 0.36452 0.40440 0.41329 Eigenvalues --- 0.42067 0.42552 0.43983 0.45822 0.46605 Eigenvalues --- 0.46685 0.47861 0.48635 0.48805 0.49885 Eigenvalues --- 0.50911 0.51099 0.51932 0.52506 0.53608 Eigenvalues --- 0.55085 0.56682 0.57480 0.58157 0.61359 Eigenvalues --- 0.64440 0.67106 1.28474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.31952487D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33936 0.66064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 0.00000 -0.00000 2.77269 R23 2.79032 0.00000 -0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000024 0.000004 NO Predicted change in Energy=-3.630191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726315 5.241531 7.313104 2 9 0 -1.081850 8.017282 3.886946 3 9 0 3.941705 9.708328 4.064331 4 8 0 3.113892 5.632908 4.849563 5 1 0 3.282443 5.418426 3.910363 6 7 0 5.207414 7.486102 0.927537 7 7 0 4.350310 6.048705 2.434496 8 7 0 4.957690 7.084120 3.062189 9 7 0 2.066900 7.504825 8.473767 10 7 0 -0.539605 9.410715 15.374317 11 6 0 4.524170 6.338783 1.157592 12 6 0 5.457651 7.928319 2.149237 13 6 0 4.960717 7.154479 4.513422 14 6 0 3.562383 6.916824 5.053803 15 6 0 2.450037 8.030575 4.955240 16 6 0 1.092112 7.559652 4.616793 17 6 0 0.152618 8.435638 4.211342 18 6 0 0.395117 9.854252 4.354338 19 6 0 1.684800 10.264471 4.333413 20 6 0 2.693109 9.394720 4.472221 21 6 0 3.118997 7.538247 6.306816 22 6 0 2.337722 6.872009 7.368993 23 6 0 1.066206 5.465751 8.879149 24 6 0 1.345631 6.720364 9.345928 25 6 0 0.942369 7.281866 10.649950 26 6 0 0.409208 6.470505 11.659475 27 6 0 0.024312 7.012876 12.874907 28 6 0 0.174976 8.386318 13.099477 29 6 0 0.713155 9.206772 12.102036 30 6 0 1.092444 8.653121 10.889321 31 6 0 -0.220127 8.952831 14.357576 32 1 0 4.145154 5.699435 0.373691 33 1 0 5.983104 8.833355 2.414266 34 1 0 0.855984 6.508019 4.712407 35 1 0 -0.443499 10.491791 4.629480 36 1 0 3.764731 8.310590 6.711809 37 1 0 0.507990 4.673818 9.356483 38 1 0 0.300874 5.402540 11.506710 39 1 0 -0.386201 6.377444 13.651173 40 1 0 0.830496 10.269959 12.278164 41 1 0 1.509588 9.282292 10.112344 42 1 0 5.360208 8.120749 4.807187 43 1 0 5.603749 6.364687 4.909642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227728 0.000000 3 F 5.951030 5.303509 0.000000 4 O 2.854397 4.920988 4.232129 0.000000 5 H 3.745861 5.079533 4.342994 0.978013 0.000000 6 N 7.611282 6.971018 4.047194 4.816581 4.108290 7 N 5.598008 5.957623 4.026929 2.744844 1.927635 8 N 5.648646 6.166609 2.987137 2.949630 2.510058 9 N 2.566249 5.587143 5.273846 4.211309 5.162874 10 N 9.354124 11.584273 12.169080 11.763941 12.726691 11 C 6.849984 6.457104 4.488010 4.014697 3.157007 12 C 6.914277 6.767025 3.022269 4.248986 3.759343 13 C 4.686037 6.135920 2.786075 2.416388 2.488808 14 C 3.358898 4.913396 2.985873 1.375245 1.905523 15 C 3.723179 3.689940 2.415295 2.490116 2.933938 16 C 3.611924 2.338421 3.611399 2.802520 3.143476 17 C 4.722263 1.343193 3.999816 4.126956 4.357747 18 C 5.639466 2.402986 3.561416 5.045466 5.311339 19 C 5.840394 3.592150 2.339940 4.874432 5.120116 20 C 5.123894 4.060813 1.350450 3.804034 4.058807 21 C 2.868290 4.871587 3.227203 2.398735 3.203645 22 C 1.742240 5.012961 4.640933 2.912960 3.868788 23 C 1.714210 6.003878 7.032100 4.523110 5.440844 24 C 2.542487 6.113522 6.600212 4.952435 5.915375 25 C 3.988995 7.097642 7.632438 6.409295 7.373628 26 C 4.704900 8.063993 8.980437 7.375079 8.331332 27 C 6.080142 9.111304 10.011876 8.709532 9.670612 28 C 6.765977 9.305188 9.877744 9.180391 10.144188 29 C 6.299484 8.492622 8.676393 8.434121 9.383833 30 C 4.982977 7.359694 7.470759 7.048873 7.997825 31 C 8.196766 10.547602 11.128455 10.608481 11.571702 32 H 7.363146 6.710958 5.452838 4.593622 3.651203 33 H 7.417551 7.262805 2.766876 4.940234 4.603652 34 H 3.020776 2.591229 4.492623 2.425444 2.778163 35 H 6.282926 2.661211 4.490347 6.025961 6.335520 36 H 3.733071 5.617404 2.999022 3.325889 4.055283 37 H 2.445815 6.604708 8.071156 5.293666 6.157293 38 H 4.432170 8.173714 9.337262 7.230749 8.160545 39 H 6.776735 9.925378 11.033273 9.501227 10.452849 40 H 7.123159 8.896301 8.801256 9.049876 9.978453 41 H 4.920412 6.860858 6.532623 6.602170 7.519112 42 H 5.270170 6.508277 2.254860 3.352176 3.524763 43 H 4.698149 6.962343 3.828430 2.595862 2.698598 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173663 6.618689 6.149702 0.000000 10 N 15.666582 14.235636 13.682902 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401099 12 C 1.323149 2.200119 1.340192 7.188618 14.596826 13 C 3.609627 2.432543 1.452941 4.917443 12.381566 14 C 4.478423 2.869708 2.437498 3.778673 11.382390 15 C 4.911412 3.727331 3.281424 3.578161 10.927026 16 C 5.527361 4.202527 4.193521 3.978627 11.036905 17 C 6.102126 5.145410 5.122096 4.764364 11.226841 18 C 6.364691 5.814768 5.491844 5.028356 11.068441 19 C 5.632772 5.336994 4.737346 4.990409 11.295063 20 C 4.746507 4.253757 3.529220 4.469476 11.371297 21 C 5.770688 4.327785 3.756944 2.409088 9.955455 22 C 7.078459 5.392364 5.045570 1.301664 8.877458 23 C 9.190188 7.256633 7.183300 2.307281 7.767147 24 C 9.293494 7.566183 7.257043 1.377053 6.865389 25 C 10.618739 8.979333 8.586968 2.459685 5.389609 26 C 11.799521 10.040440 9.745694 3.737177 4.831680 27 C 13.031812 11.342224 10.983293 4.876905 3.509229 28 C 13.201967 11.689297 11.194518 5.074800 2.595171 29 C 12.166696 10.801093 10.209827 4.230081 3.509818 30 C 10.841220 9.427658 8.869379 2.846585 4.832465 31 C 14.559376 13.095139 12.565335 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555104 16.147426 33 H 2.151080 3.228111 2.128638 7.336157 14.520399 34 H 5.849515 4.196446 4.458599 4.075263 11.137757 35 H 7.394008 6.894894 6.575824 5.477464 10.799513 36 H 6.018215 4.873852 4.030771 2.576118 9.735329 37 H 10.051898 8.035399 8.076356 3.350222 7.729811 38 H 11.846276 9.955929 9.788952 4.091111 5.632962 39 H 13.943047 12.180166 11.882052 5.839026 3.491918 40 H 12.479744 11.274124 10.588556 4.862931 3.493084 41 H 10.062846 8.801995 8.150218 2.480911 5.648367 42 H 3.934184 3.308009 2.069213 4.966794 12.171115 43 H 4.155937 2.792364 2.085200 5.149000 12.511135 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612709 1.517837 0.000000 15 C 4.646108 4.114590 2.695600 1.577171 0.000000 16 C 5.023506 5.028188 3.891138 2.589680 1.476576 17 C 5.729978 5.714282 4.985020 3.826621 2.448590 18 C 6.294980 5.848157 5.306485 4.375992 2.812397 19 C 5.793003 4.945972 4.520628 3.905255 2.441833 20 C 4.866035 3.897343 3.187855 2.689580 1.467407 21 C 5.470624 4.786117 2.599128 1.467242 1.586395 22 C 6.606540 6.172163 3.887695 2.619524 2.679756 23 C 8.505418 8.404805 6.089219 4.792681 4.887778 24 C 8.791903 8.376171 6.050654 4.834763 4.713227 25 C 10.189385 9.647165 7.336233 6.189878 5.938295 26 C 11.280062 10.865387 8.500007 7.333254 7.179524 27 C 12.569748 12.058159 9.710950 8.584686 8.345116 28 C 12.873092 12.166519 9.906618 8.852503 8.463513 29 C 11.938595 11.099680 8.935364 7.939745 7.448281 30 C 10.575417 9.796400 7.606678 6.570281 6.119145 31 C 14.268187 13.502975 11.268654 10.247580 9.817548 32 H 1.080240 3.137377 4.463146 4.870842 5.412784 33 H 3.151286 1.079551 2.875823 4.062036 4.425332 34 H 5.110864 5.455496 4.160088 2.758308 2.217691 35 H 7.347055 6.895402 6.352689 5.385863 3.812644 36 H 5.942567 4.881514 2.756788 2.175435 2.211869 37 H 9.280281 9.329272 7.031052 5.733537 5.866029 38 H 11.216818 10.978807 8.584258 7.387185 7.378836 39 H 13.423964 12.994243 10.615639 9.476129 9.294963 40 H 12.359794 11.379324 9.330389 8.420102 7.827067 41 H 9.896440 8.990635 6.912727 5.949642 5.389522 42 H 4.146554 2.666688 1.086080 2.177712 2.915329 43 H 3.904362 3.175866 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639110 3.741086 4.073766 3.658351 2.644543 22 C 3.098226 4.146127 4.664293 4.598897 3.857676 23 C 4.748976 5.607432 6.339023 6.638832 6.124103 24 C 4.809720 5.543412 5.969984 6.148255 5.720219 25 C 6.041405 6.588670 6.822858 7.024655 6.759703 26 C 7.159048 7.707287 8.050774 8.348203 8.088502 27 C 8.344795 8.780550 8.989494 9.289090 9.132403 28 C 8.572074 8.888300 8.870217 9.091254 9.043640 29 C 7.673688 7.948075 7.781208 7.900274 7.884771 30 C 6.367125 6.747294 6.680942 6.776966 6.655169 31 C 9.927023 10.166243 10.062597 10.287516 10.315157 32 H 5.548458 6.176950 6.868102 6.524744 5.706270 33 H 5.513188 6.114100 6.002642 4.920024 3.921017 34 H 1.082050 2.112228 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477916 4.394921 4.392592 3.714907 2.709145 37 H 5.579776 6.383577 7.202158 7.607332 7.135662 38 H 7.262930 7.902155 8.425144 8.775523 8.434710 39 H 9.230550 9.676616 9.956395 10.306245 10.140970 40 H 8.130856 8.300475 7.946660 7.990553 8.072678 41 H 5.774327 6.113919 5.892692 5.864419 5.764057 42 H 4.309028 5.251017 5.278469 4.281195 2.974663 43 H 4.676384 5.872928 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475933 0.000000 26 C 6.093767 4.721082 3.028430 2.508349 1.400610 27 C 7.279623 5.973843 4.409673 3.779568 2.421903 28 C 7.451626 6.309442 5.209143 4.270241 2.794439 29 C 6.492814 5.521960 4.950443 3.765419 2.422056 30 C 5.133149 4.137124 3.768396 2.486305 1.400057 31 C 8.829810 7.727400 6.620237 5.705446 4.229658 32 H 6.295728 7.319562 9.048610 9.454135 10.879496 33 H 5.003234 6.456392 8.792688 8.603420 9.779704 34 H 2.953766 3.063573 4.300262 4.664157 5.988382 35 H 4.922220 5.323809 6.752775 6.298375 6.962062 36 H 1.085130 2.130202 4.480236 3.914007 4.953075 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288240 4.840330 2.737481 2.738093 2.162735 39 H 8.220308 6.865140 5.070787 4.653167 3.404470 40 H 6.953883 6.157740 5.889761 4.632817 3.404746 41 H 4.484856 3.744496 4.035262 2.679132 2.147664 42 H 2.758844 4.154229 6.486011 6.219170 7.372849 43 H 3.082747 4.119795 6.095439 6.159441 7.451229 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913050 13.228260 13.598797 12.713540 11.341154 33 H 11.051030 12.175645 12.169960 11.034704 9.786603 34 H 6.961520 8.220277 8.621759 7.868309 6.543060 35 H 8.143628 8.961515 8.749650 7.669955 6.702644 36 H 6.254986 7.325200 7.327644 6.258578 4.970920 37 H 2.922604 4.252581 5.282382 5.303567 4.304188 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613336 9.735875 9.783620 8.717188 7.449133 43 H 8.517905 9.746574 10.031549 9.150185 7.832328 31 32 33 34 35 31 C 0.000000 32 H 15.006309 0.000000 33 H 13.458715 4.166948 0.000000 34 H 10.008217 5.504263 6.080789 0.000000 35 H 9.851606 7.882522 6.997057 4.191178 0.000000 36 H 8.645769 6.865464 4.864498 3.963292 5.177154 37 H 6.622012 9.745327 9.771028 5.005280 7.556368 38 H 4.582952 11.781797 11.257476 6.905996 8.587832 39 H 2.675669 14.045797 13.147913 9.025609 9.915749 40 H 2.676301 13.175475 11.220949 8.449469 7.757232 41 H 4.595917 10.706280 8.914835 6.105989 5.944680 42 H 11.092449 5.195672 2.573301 4.785177 6.271876 43 H 11.396468 4.810915 3.530599 4.754021 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591368 2.279782 0.000000 39 H 8.313968 4.705984 2.453820 0.000000 40 H 6.590385 6.321157 4.956552 4.303159 0.000000 41 H 4.194462 4.776249 4.296245 4.955347 2.475365 42 H 2.491821 7.491425 8.824348 10.690015 8.997383 43 H 3.227435 6.971384 8.518657 10.596888 9.608861 41 42 43 41 H 0.000000 42 H 6.657413 0.000000 43 H 7.234824 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258438 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8541301797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8199827339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3450 1164. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2704 2503. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001336 -0.000000311 -0.000000130 2 9 -0.000000104 -0.000001652 0.000000049 3 9 -0.000001215 0.000001105 0.000000142 4 8 0.000001074 0.000000581 -0.000000102 5 1 0.000001214 0.000000796 -0.000000105 6 7 0.000000079 0.000002053 0.000000030 7 7 0.000000870 0.000001486 -0.000000066 8 7 0.000000307 0.000001759 -0.000000101 9 7 -0.000000021 -0.000000124 0.000000083 10 7 -0.000000984 -0.000001990 0.000000012 11 6 0.000000680 0.000001582 -0.000000047 12 6 -0.000000247 0.000002117 0.000000025 13 6 0.000000241 0.000001679 -0.000000071 14 6 0.000000446 0.000000919 -0.000000014 15 6 -0.000000095 0.000000351 0.000000010 16 6 -0.000000103 -0.000000490 -0.000000034 17 6 -0.000000700 -0.000000908 0.000000008 18 6 -0.000001129 -0.000000889 0.000000110 19 6 -0.000001400 -0.000000378 0.000000175 20 6 -0.000001229 0.000000660 0.000000033 21 6 0.000000094 0.000000564 -0.000000017 22 6 0.000000339 0.000000039 -0.000000034 23 6 0.000001197 -0.000000655 -0.000000086 24 6 0.000000498 -0.000000586 -0.000000042 25 6 0.000000192 -0.000000848 -0.000000054 26 6 0.000000651 -0.000001194 -0.000000099 27 6 0.000000315 -0.000001688 -0.000000037 28 6 -0.000000403 -0.000001541 -0.000000085 29 6 -0.000000827 -0.000000985 -0.000000105 30 6 -0.000000588 -0.000000877 0.000000025 31 6 -0.000000875 -0.000001560 0.000000445 32 1 0.000001042 0.000001442 -0.000000107 33 1 -0.000000698 0.000002360 0.000000052 34 1 0.000000593 -0.000000726 -0.000000038 35 1 -0.000001668 -0.000001349 0.000000148 36 1 -0.000000400 0.000000920 0.000000037 37 1 0.000001672 -0.000001046 -0.000000153 38 1 0.000001262 -0.000001286 -0.000000088 39 1 0.000000708 -0.000001771 -0.000000030 40 1 -0.000001523 -0.000000984 0.000000164 41 1 -0.000000975 -0.000000540 0.000000117 42 1 -0.000000288 0.000001919 0.000000032 43 1 0.000000666 0.000002043 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000891 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 0.000000046 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 76 DE= 4.00D-11 DEPred=-3.63D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00259 0.00317 0.00953 0.01074 Eigenvalues --- 0.01202 0.01443 0.01501 0.01575 0.01802 Eigenvalues --- 0.01882 0.01898 0.01969 0.02031 0.02098 Eigenvalues --- 0.02100 0.02127 0.02152 0.02159 0.02190 Eigenvalues --- 0.02199 0.02212 0.02225 0.02252 0.02367 Eigenvalues --- 0.02456 0.02494 0.02554 0.02560 0.02676 Eigenvalues --- 0.02814 0.03423 0.04511 0.05314 0.05356 Eigenvalues --- 0.05550 0.05819 0.06564 0.06757 0.07217 Eigenvalues --- 0.07539 0.08373 0.09056 0.10047 0.12164 Eigenvalues --- 0.13014 0.14867 0.15798 0.15887 0.15962 Eigenvalues --- 0.15995 0.15999 0.16006 0.16031 0.16120 Eigenvalues --- 0.16633 0.17646 0.18707 0.20119 0.21025 Eigenvalues --- 0.22002 0.22251 0.22853 0.22980 0.23905 Eigenvalues --- 0.23975 0.24275 0.24441 0.24619 0.24971 Eigenvalues --- 0.25013 0.25562 0.25924 0.26153 0.27606 Eigenvalues --- 0.28908 0.29830 0.30475 0.31091 0.32387 Eigenvalues --- 0.32673 0.33272 0.34296 0.34765 0.34990 Eigenvalues --- 0.35046 0.35166 0.35238 0.35362 0.35418 Eigenvalues --- 0.35458 0.35469 0.35613 0.35705 0.35791 Eigenvalues --- 0.35992 0.36050 0.36534 0.40312 0.40956 Eigenvalues --- 0.42042 0.42554 0.44306 0.45828 0.46366 Eigenvalues --- 0.46666 0.47863 0.48570 0.48802 0.49884 Eigenvalues --- 0.50369 0.51090 0.51873 0.52460 0.53581 Eigenvalues --- 0.54874 0.56702 0.57486 0.58116 0.61384 Eigenvalues --- 0.64464 0.67184 1.28385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.12669191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60050115D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.171831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726326 5.241525 7.313109 2 9 0 -1.081846 8.017302 3.886952 3 9 0 3.941719 9.708326 4.064341 4 8 0 3.113884 5.632907 4.849560 5 1 0 3.282434 5.418426 3.910359 6 7 0 5.207406 7.486101 0.927535 7 7 0 4.350301 6.048703 2.434492 8 7 0 4.957686 7.084114 3.062186 9 7 0 2.066899 7.504824 8.473766 10 7 0 -0.539618 9.410716 15.374312 11 6 0 4.524159 6.338783 1.157589 12 6 0 5.457647 7.928314 2.149234 13 6 0 4.960716 7.154470 4.513420 14 6 0 3.562382 6.916820 5.053802 15 6 0 2.450042 8.030579 4.955246 16 6 0 1.092114 7.559662 4.616800 17 6 0 0.152625 8.435652 4.211347 18 6 0 0.395131 9.854265 4.354340 19 6 0 1.684816 10.264478 4.333416 20 6 0 2.693121 9.394723 4.472227 21 6 0 3.119003 7.538243 6.306817 22 6 0 2.337725 6.872006 7.368994 23 6 0 1.066215 5.465746 8.879153 24 6 0 1.345632 6.720362 9.345929 25 6 0 0.942367 7.281865 10.649949 26 6 0 0.409231 6.470500 11.659483 27 6 0 0.024333 7.012871 12.874914 28 6 0 0.174968 8.386318 13.099473 29 6 0 0.713122 9.206777 12.102022 30 6 0 1.092414 8.653125 10.889309 31 6 0 -0.220139 8.952831 14.357572 32 1 0 4.145139 5.699438 0.373687 33 1 0 5.983104 8.833347 2.414265 34 1 0 0.855981 6.508030 4.712417 35 1 0 -0.443482 10.491809 4.629480 36 1 0 3.764742 8.310582 6.711812 37 1 0 0.508002 4.673813 9.356489 38 1 0 0.300921 5.402531 11.506727 39 1 0 -0.386160 6.377436 13.651189 40 1 0 0.830441 10.269967 12.278142 41 1 0 1.509539 9.282299 10.112324 42 1 0 5.360213 8.120737 4.807186 43 1 0 5.603745 6.364674 4.909636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227745 0.000000 3 F 5.951031 5.303511 0.000000 4 O 2.854395 4.920986 4.232129 0.000000 5 H 3.745861 5.079532 4.342995 0.978013 0.000000 6 N 7.611281 6.971012 4.047197 4.816580 4.108289 7 N 5.598007 5.957620 4.026933 2.744843 1.927634 8 N 5.648643 6.166605 2.987138 2.949629 2.510056 9 N 2.566250 5.587136 5.273841 4.211309 5.162874 10 N 9.354124 11.584259 12.169075 11.763941 12.726691 11 C 6.849984 6.457100 4.488014 4.014696 3.157005 12 C 6.914275 6.767019 3.022270 4.248985 3.759341 13 C 4.686032 6.135918 2.786074 2.416388 2.488807 14 C 3.358896 4.913395 2.985872 1.375245 1.905523 15 C 3.723185 3.689940 2.415294 2.490117 2.933940 16 C 3.611934 2.338421 3.611400 2.802520 3.143478 17 C 4.722278 1.343193 3.999818 4.126954 4.357746 18 C 5.639482 2.402986 3.561416 5.045466 5.311337 19 C 5.840407 3.592150 2.339940 4.874432 5.120115 20 C 5.123900 4.060813 1.350450 3.804035 4.058808 21 C 2.868290 4.871588 3.227200 2.398735 3.203646 22 C 1.742240 5.012962 4.640930 2.912960 3.868788 23 C 1.714210 6.003888 7.032099 4.523109 5.440844 24 C 2.542487 6.113520 6.600209 4.952434 5.915374 25 C 3.988995 7.097636 7.632434 6.409295 7.373628 26 C 4.704900 8.064003 8.980433 7.375077 8.331331 27 C 6.080141 9.111310 10.011872 8.709531 9.670611 28 C 6.765977 9.305176 9.877739 9.180390 10.144188 29 C 6.299483 8.492593 8.676388 8.434122 9.383832 30 C 4.982977 7.359665 7.470754 7.048874 7.997825 31 C 8.196766 10.547589 11.128451 10.608482 11.571702 32 H 7.363146 6.710954 5.452843 4.593621 3.651203 33 H 7.417548 7.262799 2.766874 4.940233 4.603651 34 H 3.020784 2.591228 4.492624 2.425444 2.778167 35 H 6.282946 2.661210 4.490347 6.025962 6.335519 36 H 3.733069 5.617407 2.999018 3.325889 4.055283 37 H 2.445815 6.604723 8.071156 5.293665 6.157292 38 H 4.432170 8.173741 9.337258 7.230747 8.160544 39 H 6.776735 9.925395 11.033268 9.501226 10.452848 40 H 7.123159 8.896259 8.801251 9.049877 9.978453 41 H 4.920411 6.860812 6.532617 6.602171 7.519111 42 H 5.270166 6.508276 2.254858 3.352176 3.524762 43 H 4.698141 6.962341 3.828429 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173662 6.618689 6.149703 0.000000 10 N 15.666582 14.235637 13.682904 7.618654 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401098 12 C 1.323149 2.200119 1.340192 7.188618 14.596828 13 C 3.609627 2.432543 1.452941 4.917446 12.381571 14 C 4.478422 2.869709 2.437498 3.778673 11.382392 15 C 4.911412 3.727333 3.281425 3.578157 10.927021 16 C 5.527361 4.202529 4.193521 3.978619 11.036894 17 C 6.102121 5.145408 5.122093 4.764358 11.226831 18 C 6.364683 5.814765 5.491840 5.028355 11.068436 19 C 5.632766 5.336992 4.737343 4.990408 11.295061 20 C 4.746505 4.253758 3.529219 4.469473 11.371293 21 C 5.770687 4.327785 3.756943 2.409089 9.955457 22 C 7.078458 5.392364 5.045570 1.301664 8.877459 23 C 9.190187 7.256632 7.183298 2.307281 7.767147 24 C 9.293493 7.566182 7.257043 1.377053 6.865390 25 C 10.618738 8.979333 8.586969 2.459685 5.389610 26 C 11.799519 10.040438 9.745691 3.737176 4.831680 27 C 13.031810 11.342223 10.983291 4.876904 3.509229 28 C 13.201966 11.689297 11.194519 5.074800 2.595171 29 C 12.166696 10.801094 10.209832 4.230082 3.509819 30 C 10.841220 9.427659 8.869384 2.846587 4.832466 31 C 14.559376 13.095140 12.565337 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555103 16.147424 33 H 2.151080 3.228110 2.128638 7.336157 14.520402 34 H 5.849517 4.196450 4.458601 4.075251 11.137742 35 H 7.393999 6.894891 6.575820 5.477466 10.799510 36 H 6.018215 4.873852 4.030770 2.576121 9.735333 37 H 10.051897 8.035398 8.076354 3.350222 7.729810 38 H 11.846272 9.955925 9.788945 4.091108 5.632963 39 H 13.943044 12.180164 11.882048 5.839024 3.491918 40 H 12.479745 11.274127 10.588563 4.862933 3.493085 41 H 10.062847 8.801998 8.150226 2.480914 5.648368 42 H 3.934184 3.308009 2.069213 4.966798 12.171122 43 H 4.155937 2.792363 2.085199 5.149005 12.511145 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612709 1.517837 0.000000 15 C 4.646109 4.114589 2.695600 1.577172 0.000000 16 C 5.023507 5.028187 3.891137 2.589680 1.476576 17 C 5.729975 5.714277 4.985019 3.826621 2.448591 18 C 6.294975 5.848150 5.306484 4.375992 2.812397 19 C 5.792998 4.945965 4.520628 3.905256 2.441833 20 C 4.866035 3.897340 3.187855 2.689581 1.467407 21 C 5.470624 4.786116 2.599128 1.467242 1.586395 22 C 6.606540 6.172162 3.887695 2.619524 2.679755 23 C 8.505417 8.404803 6.089216 4.792679 4.887780 24 C 8.791902 8.376170 6.050655 4.834762 4.713225 25 C 10.189384 9.647165 7.336235 6.189878 5.938291 26 C 11.280061 10.865384 8.500004 7.333252 7.179524 27 C 12.569747 12.058157 9.710949 8.584684 8.345115 28 C 12.873091 12.166520 9.906622 8.852503 8.463507 29 C 11.938594 11.099683 8.935374 7.939747 7.448271 30 C 10.575416 9.796403 7.606687 6.570284 6.119136 31 C 14.268187 13.502977 11.268659 10.247581 9.817543 32 H 1.080240 3.137377 4.463146 4.870843 5.412786 33 H 3.151287 1.079551 2.875823 4.062035 4.425330 34 H 5.110868 5.455496 4.160088 2.758308 2.217691 35 H 7.347048 6.895394 6.352689 5.385865 3.812645 36 H 5.942567 4.881513 2.756788 2.175435 2.211868 37 H 9.280280 9.329270 7.031048 5.733536 5.866033 38 H 11.216816 10.978801 8.584249 7.387180 7.378839 39 H 13.423962 12.994239 10.615634 9.476126 9.294964 40 H 12.359793 11.379330 9.330403 8.420106 7.827055 41 H 9.896439 8.990641 6.912742 5.949646 5.389509 42 H 4.146554 2.666688 1.086079 2.177713 2.915329 43 H 3.904361 3.175867 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728002 2.346451 1.338813 0.000000 21 C 2.639109 3.741088 4.073770 3.658355 2.644544 22 C 3.098224 4.146129 4.664298 4.598901 3.857676 23 C 4.748980 5.607442 6.339036 6.638842 6.124106 24 C 4.809715 5.543412 5.969988 6.148259 5.720218 25 C 6.041397 6.588665 6.822858 7.024656 6.759700 26 C 7.159050 7.707296 8.050788 8.348212 8.088503 27 C 8.344794 8.780556 8.989504 9.289098 9.132404 28 C 8.572063 8.888291 8.870214 9.091253 9.043636 29 C 7.673668 7.948053 7.781191 7.900263 7.884763 30 C 6.367105 6.747271 6.680924 6.776955 6.655161 31 C 9.927012 10.166233 10.062593 10.287515 10.315153 32 H 5.548460 6.176947 6.868097 6.524741 5.706270 33 H 5.513185 6.114094 6.002633 4.920016 3.921013 34 H 1.082050 2.112228 3.396746 3.865425 3.430127 35 H 3.309940 2.181275 1.088777 2.160783 3.326650 36 H 3.477916 4.394924 4.392597 3.714912 2.709147 37 H 5.579782 6.383589 7.202174 7.607344 7.135667 38 H 7.262940 7.902176 8.425167 8.775539 8.434714 39 H 9.230555 9.676629 9.956412 10.306257 10.140973 40 H 8.130830 8.300442 7.946631 7.990536 8.072666 41 H 5.774297 6.113882 5.892659 5.864399 5.764043 42 H 4.309028 5.251016 5.278469 4.281195 2.974663 43 H 4.676384 5.872927 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588826 2.539556 1.475932 0.000000 26 C 6.093765 4.721080 3.028431 2.508349 1.400610 27 C 7.279622 5.973842 4.409673 3.779568 2.421903 28 C 7.451627 6.309442 5.209142 4.270241 2.794439 29 C 6.492817 5.521961 4.950442 3.765419 2.422056 30 C 5.133152 4.137125 3.768394 2.486305 1.400057 31 C 8.829811 7.727401 6.620237 5.705446 4.229659 32 H 6.295729 7.319562 9.048610 9.454134 10.879494 33 H 5.003233 6.456391 8.792685 8.603419 9.779704 34 H 2.953764 3.063568 4.300261 4.664148 5.988370 35 H 4.922226 5.323817 6.752793 6.298383 6.962066 36 H 1.085130 2.130203 4.480235 3.914008 4.953078 37 H 4.931813 3.482826 1.080097 2.211357 2.943408 38 H 6.288236 4.840327 2.737483 2.738092 2.162735 39 H 8.220306 6.865138 5.070788 4.653167 3.404470 40 H 6.953888 6.157742 5.889759 4.632817 3.404746 41 H 4.484861 3.744498 4.035260 2.679131 2.147663 42 H 2.758844 4.154229 6.486009 6.219172 7.372852 43 H 3.082747 4.119795 6.095434 6.159443 7.451234 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913050 13.228259 13.598795 12.713537 11.341151 33 H 11.051026 12.175643 12.169961 11.034709 9.786608 34 H 6.961518 8.220272 8.621744 7.868285 6.543037 35 H 8.143648 8.961531 8.749649 7.669937 6.702626 36 H 6.254983 7.325199 7.327648 6.258587 4.970931 37 H 2.922606 4.252581 5.282380 5.303564 4.304184 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871440 3.392186 2.144501 1.083309 42 H 8.613332 9.735873 9.783626 8.717200 7.449145 43 H 8.517900 9.746572 10.031556 9.150201 7.832344 31 32 33 34 35 31 C 0.000000 32 H 15.006307 0.000000 33 H 13.458717 4.166948 0.000000 34 H 10.008202 5.504268 6.080789 0.000000 35 H 9.851604 7.882515 6.997048 4.191178 0.000000 36 H 8.645773 6.865465 4.864496 3.963290 5.177162 37 H 6.622010 9.745327 9.771026 5.005282 7.556389 38 H 4.582953 11.781797 11.257467 6.906003 8.587864 39 H 2.675669 14.045797 13.147908 9.025609 9.915774 40 H 2.676301 13.175471 11.220958 8.449440 7.757199 41 H 4.595918 10.706275 8.914844 6.105956 5.944643 42 H 11.092456 5.195672 2.573301 4.785177 6.271877 43 H 11.396477 4.810915 3.530600 4.754021 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591360 2.279789 0.000000 39 H 8.313964 4.705986 2.453821 0.000000 40 H 6.590398 6.321153 4.956553 4.303159 0.000000 41 H 4.194479 4.776244 4.296245 4.955348 2.475366 42 H 2.491821 7.491422 8.824337 10.690009 8.997401 43 H 3.227434 6.971378 8.518643 10.596881 9.608884 41 42 43 41 H 0.000000 42 H 6.657432 0.000000 43 H 7.234848 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258440 0.0643668 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8541431256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8199956781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000011 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3331 1226. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001334 -0.000000167 -0.000000091 2 9 -0.000000360 -0.000001683 -0.000000003 3 9 -0.000001186 0.000001155 0.000000107 4 8 0.000001048 0.000000588 -0.000000077 5 1 0.000001207 0.000000789 -0.000000111 6 7 -0.000000002 0.000001997 -0.000000041 7 7 0.000000834 0.000001404 -0.000000027 8 7 0.000000289 0.000001711 0.000000006 9 7 0.000000157 -0.000000134 -0.000000035 10 7 -0.000001002 -0.000001946 0.000000125 11 6 0.000000808 0.000001722 -0.000000105 12 6 -0.000000229 0.000002118 -0.000000041 13 6 0.000000235 0.000001666 -0.000000005 14 6 0.000000504 0.000001175 -0.000000039 15 6 -0.000000521 -0.000000029 0.000000010 16 6 0.000000156 -0.000000527 0.000000025 17 6 -0.000000306 -0.000001041 0.000000072 18 6 -0.000001414 -0.000000828 0.000000094 19 6 -0.000001595 0.000000020 0.000000152 20 6 -0.000000794 0.000000270 0.000000110 21 6 -0.000000109 0.000000584 0.000000005 22 6 0.000000483 0.000000082 -0.000000092 23 6 0.000001104 -0.000000791 -0.000000079 24 6 0.000000511 -0.000000624 -0.000000066 25 6 0.000000150 -0.000000956 0.000000030 26 6 0.000000595 -0.000001254 0.000000003 27 6 0.000000326 -0.000001495 -0.000000083 28 6 -0.000000429 -0.000001331 0.000000090 29 6 -0.000000894 -0.000001133 0.000000182 30 6 -0.000000596 -0.000000686 0.000000111 31 6 -0.000000714 -0.000001804 -0.000000116 32 1 0.000001070 0.000001453 -0.000000071 33 1 -0.000000714 0.000002392 0.000000043 34 1 0.000000629 -0.000000516 -0.000000058 35 1 -0.000001633 -0.000001354 0.000000146 36 1 -0.000000416 0.000000906 0.000000010 37 1 0.000001628 -0.000001059 -0.000000143 38 1 0.000001191 -0.000001260 -0.000000130 39 1 0.000000654 -0.000001782 -0.000000075 40 1 -0.000001458 -0.000001053 0.000000140 41 1 -0.000000908 -0.000000525 0.000000091 42 1 -0.000000300 0.000001894 0.000000015 43 1 0.000000665 0.000002052 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 RMS 0.000000888 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 0.000000065 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 77 DE= -5.46D-12 DEPred=-5.17D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00198 0.00284 0.00986 0.01074 Eigenvalues --- 0.01225 0.01470 0.01496 0.01581 0.01802 Eigenvalues --- 0.01881 0.01898 0.01979 0.02035 0.02099 Eigenvalues --- 0.02101 0.02151 0.02158 0.02165 0.02190 Eigenvalues --- 0.02203 0.02212 0.02230 0.02257 0.02386 Eigenvalues --- 0.02453 0.02487 0.02548 0.02570 0.02689 Eigenvalues --- 0.02821 0.03418 0.04975 0.05316 0.05360 Eigenvalues --- 0.05564 0.05875 0.06568 0.06847 0.07246 Eigenvalues --- 0.07608 0.08377 0.09111 0.10064 0.12171 Eigenvalues --- 0.13004 0.15111 0.15825 0.15937 0.15965 Eigenvalues --- 0.15998 0.16001 0.16009 0.16032 0.16121 Eigenvalues --- 0.16654 0.17693 0.18731 0.20093 0.21028 Eigenvalues --- 0.22011 0.22384 0.22843 0.22978 0.23893 Eigenvalues --- 0.23986 0.24278 0.24550 0.24652 0.24990 Eigenvalues --- 0.25015 0.25566 0.25952 0.26210 0.27757 Eigenvalues --- 0.28842 0.30143 0.30645 0.31053 0.32413 Eigenvalues --- 0.32512 0.33277 0.34394 0.34784 0.34990 Eigenvalues --- 0.35086 0.35166 0.35255 0.35362 0.35418 Eigenvalues --- 0.35454 0.35497 0.35619 0.35683 0.35793 Eigenvalues --- 0.35991 0.36055 0.36472 0.40526 0.41228 Eigenvalues --- 0.42096 0.42552 0.44079 0.45819 0.46566 Eigenvalues --- 0.46677 0.47884 0.48639 0.48876 0.49880 Eigenvalues --- 0.50943 0.51138 0.51948 0.52498 0.53566 Eigenvalues --- 0.54946 0.56730 0.57490 0.58237 0.61371 Eigenvalues --- 0.64442 0.67131 1.28468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.06155890D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21514 0.78486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 -0.00000 0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 0.00000 2.73307 R29 2.55777 0.00000 -0.00000 0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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=-2.278769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726312 5.241532 7.313104 2 9 0 -1.081847 8.017286 3.886934 3 9 0 3.941710 9.708329 4.064337 4 8 0 3.113889 5.632909 4.849564 5 1 0 3.282442 5.418426 3.910364 6 7 0 5.207412 7.486101 0.927540 7 7 0 4.350313 6.048702 2.434499 8 7 0 4.957690 7.084118 3.062191 9 7 0 2.066896 7.504827 8.473767 10 7 0 -0.539597 9.410711 15.374323 11 6 0 4.524171 6.338780 1.157595 12 6 0 5.457648 7.928318 2.149239 13 6 0 4.960716 7.154478 4.513425 14 6 0 3.562381 6.916824 5.053804 15 6 0 2.450037 8.030577 4.955240 16 6 0 1.092112 7.559655 4.616789 17 6 0 0.152621 8.435641 4.211333 18 6 0 0.395120 9.854255 4.354326 19 6 0 1.684804 10.264473 4.333406 20 6 0 2.693111 9.394722 4.472220 21 6 0 3.118995 7.538248 6.306816 22 6 0 2.337718 6.872010 7.368992 23 6 0 1.066203 5.465752 8.879149 24 6 0 1.345627 6.720365 9.345928 25 6 0 0.942367 7.281867 10.649951 26 6 0 0.409214 6.470503 11.659478 27 6 0 0.024321 7.012873 12.874911 28 6 0 0.174979 8.386316 13.099480 29 6 0 0.713149 9.206772 12.102036 30 6 0 1.092436 8.653122 10.889320 31 6 0 -0.220122 8.952828 14.357581 32 1 0 4.145157 5.699431 0.373694 33 1 0 5.983099 8.833356 2.414268 34 1 0 0.855982 6.508022 4.712406 35 1 0 -0.443496 10.491796 4.629464 36 1 0 3.764729 8.310591 6.711810 37 1 0 0.507989 4.673819 9.356483 38 1 0 0.300885 5.402537 11.506714 39 1 0 -0.386185 6.377439 13.651180 40 1 0 0.830486 10.269960 12.278164 41 1 0 1.509574 9.282294 10.112341 42 1 0 5.360208 8.120747 4.807190 43 1 0 5.603746 6.364685 4.909645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227735 0.000000 3 F 5.951029 5.303510 0.000000 4 O 2.854396 4.920987 4.232129 0.000000 5 H 3.745861 5.079532 4.342996 0.978013 0.000000 6 N 7.611280 6.971008 4.047196 4.816579 4.108288 7 N 5.598008 5.957621 4.026934 2.744844 1.927634 8 N 5.648645 6.166605 2.987139 2.949629 2.510057 9 N 2.566250 5.587149 5.273843 4.211308 5.162874 10 N 9.354125 11.584290 12.169078 11.763941 12.726692 11 C 6.849983 6.457098 4.488015 4.014696 3.157005 12 C 6.914275 6.767015 3.022269 4.248985 3.759341 13 C 4.686036 6.135918 2.786074 2.416388 2.488807 14 C 3.358897 4.913396 2.985872 1.375245 1.905523 15 C 3.723180 3.689940 2.415294 2.490117 2.933940 16 C 3.611927 2.338421 3.611400 2.802520 3.143477 17 C 4.722268 1.343193 3.999817 4.126955 4.357747 18 C 5.639472 2.402986 3.561416 5.045466 5.311338 19 C 5.840399 3.592150 2.339940 4.874432 5.120116 20 C 5.123895 4.060813 1.350450 3.804034 4.058808 21 C 2.868290 4.871589 3.227200 2.398735 3.203645 22 C 1.742240 5.012964 4.640930 2.912959 3.868788 23 C 1.714210 6.003887 7.032099 4.523109 5.440844 24 C 2.542487 6.113530 6.600210 4.952434 5.915375 25 C 3.988995 7.097653 7.632436 6.409294 7.373628 26 C 4.704900 8.064009 8.980435 7.375077 8.331331 27 C 6.080141 9.111322 10.011874 8.709531 9.670611 28 C 6.765977 9.305203 9.877742 9.180390 10.144188 29 C 6.299484 8.492632 8.676391 8.434121 9.383833 30 C 4.982977 7.359701 7.470757 7.048873 7.997826 31 C 8.196766 10.547618 11.128454 10.608481 11.571702 32 H 7.363145 6.710953 5.452844 4.593621 3.651202 33 H 7.417548 7.262794 2.766871 4.940232 4.603651 34 H 3.020778 2.591228 4.492624 2.425443 2.778165 35 H 6.282934 2.661211 4.490347 6.025962 6.335519 36 H 3.733071 5.617406 2.999018 3.325889 4.055283 37 H 2.445815 6.604720 8.071155 5.293665 6.157292 38 H 4.432170 8.173733 9.337259 7.230747 8.160543 39 H 6.776735 9.925399 11.033271 9.501226 10.452848 40 H 7.123160 8.896308 8.801255 9.049877 9.978454 41 H 4.920412 6.860860 6.532621 6.602171 7.519113 42 H 5.270169 6.508276 2.254858 3.352176 3.524762 43 H 4.698147 6.962341 3.828429 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618689 6.149702 0.000000 10 N 15.666582 14.235637 13.682902 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401100 12 C 1.323149 2.200119 1.340192 7.188616 14.596825 13 C 3.609627 2.432543 1.452941 4.917443 12.381565 14 C 4.478422 2.869709 2.437498 3.778673 11.382391 15 C 4.911410 3.727334 3.281424 3.578162 10.927029 16 C 5.527357 4.202528 4.193520 3.978628 11.036911 17 C 6.102118 5.145409 5.122093 4.764368 11.226855 18 C 6.364682 5.814767 5.491841 5.028363 11.068458 19 C 5.632765 5.336995 4.737344 4.990414 11.295075 20 C 4.746504 4.253760 3.529219 4.469477 11.371302 21 C 5.770686 4.327786 3.756943 2.409088 9.955456 22 C 7.078458 5.392365 5.045570 1.301664 8.877458 23 C 9.190186 7.256633 7.183299 2.307281 7.767148 24 C 9.293492 7.566183 7.257043 1.377053 6.865390 25 C 10.618738 8.979334 8.586968 2.459685 5.389610 26 C 11.799519 10.040439 9.745692 3.737177 4.831680 27 C 13.031810 11.342224 10.983291 4.876905 3.509229 28 C 13.201966 11.689298 11.194517 5.074800 2.595171 29 C 12.166695 10.801094 10.209828 4.230081 3.509819 30 C 10.841219 9.427660 8.869380 2.846586 4.832466 31 C 14.559376 13.095140 12.565335 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555104 16.147427 33 H 2.151080 3.228111 2.128638 7.336155 14.520397 34 H 5.849512 4.196448 4.458598 4.075263 11.137761 35 H 7.393998 6.894894 6.575821 5.477474 10.799537 36 H 6.018215 4.873853 4.030771 2.576118 9.735328 37 H 10.051896 8.035398 8.076354 3.350222 7.729811 38 H 11.846272 9.955927 9.788948 4.091110 5.632963 39 H 13.943045 12.180165 11.882049 5.839025 3.491918 40 H 12.479745 11.274127 10.588558 4.862932 3.493085 41 H 10.062847 8.801998 8.150221 2.480912 5.648367 42 H 3.934185 3.308009 2.069213 4.966795 12.171114 43 H 4.155937 2.792362 2.085199 5.149000 12.511133 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612708 1.517837 0.000000 15 C 4.646108 4.114587 2.695600 1.577172 0.000000 16 C 5.023504 5.028183 3.891137 2.589680 1.476576 17 C 5.729974 5.714274 4.985019 3.826621 2.448590 18 C 6.294976 5.848148 5.306484 4.375992 2.812397 19 C 5.793000 4.945964 4.520628 3.905255 2.441833 20 C 4.866036 3.897338 3.187855 2.689581 1.467407 21 C 5.470624 4.786116 2.599128 1.467242 1.586395 22 C 6.606540 6.172161 3.887695 2.619524 2.679756 23 C 8.505417 8.404803 6.089218 4.792680 4.887779 24 C 8.791903 8.376169 6.050654 4.834762 4.713228 25 C 10.189384 9.647164 7.336232 6.189878 5.938296 26 C 11.280061 10.865384 8.500004 7.333253 7.179526 27 C 12.569748 12.058156 9.710948 8.584685 8.345119 28 C 12.873092 12.166517 9.906617 8.852503 8.463515 29 C 11.938596 11.099680 8.935366 7.939746 7.448282 30 C 10.575418 9.796399 7.606679 6.570282 6.119146 31 C 14.268188 13.502974 11.268654 10.247580 9.817551 32 H 1.080240 3.137377 4.463146 4.870842 5.412785 33 H 3.151287 1.079551 2.875823 4.062034 4.425327 34 H 5.110864 5.455492 4.160088 2.758308 2.217691 35 H 7.347049 6.895392 6.352689 5.385864 3.812645 36 H 5.942567 4.881513 2.756788 2.175434 2.211868 37 H 9.280280 9.329270 7.031050 5.733536 5.866031 38 H 11.216816 10.978803 8.584254 7.387183 7.378838 39 H 13.423963 12.994240 10.615636 9.476128 9.294966 40 H 12.359796 11.379325 9.330391 8.420104 7.827068 41 H 9.896441 8.990636 6.912731 5.949644 5.389522 42 H 4.146554 2.666688 1.086079 2.177713 2.915330 43 H 3.904361 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639110 3.741088 4.073769 3.658353 2.644544 22 C 3.098227 4.146131 4.664298 4.598900 3.857676 23 C 4.748980 5.607440 6.339032 6.638838 6.124105 24 C 4.809723 5.543420 5.969993 6.148261 5.720221 25 C 6.041409 6.588679 6.822869 7.024663 6.759705 26 C 7.159055 7.707300 8.050790 8.348213 8.088505 27 C 8.344802 8.780564 8.989511 9.289102 9.132407 28 C 8.572079 8.888312 8.870232 9.091265 9.043643 29 C 7.673690 7.948083 7.781220 7.900282 7.884774 30 C 6.367127 6.747300 6.680951 6.776973 6.655171 31 C 9.927029 10.166256 10.062614 10.287528 10.315161 32 H 5.548458 6.176947 6.868099 6.524743 5.706272 33 H 5.513181 6.114090 6.002630 4.920013 3.921010 34 H 1.082050 2.112228 3.396747 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477916 4.394923 4.392595 3.714909 2.709145 37 H 5.579780 6.383586 7.202169 7.607339 7.135665 38 H 7.262937 7.902169 8.425160 8.775534 8.434713 39 H 9.230559 9.676633 9.956414 10.306257 10.140975 40 H 8.130858 8.300481 7.946669 7.990561 8.072680 41 H 5.774326 6.113921 5.892697 5.864424 5.764057 42 H 4.309028 5.251017 5.278469 4.281195 2.974663 43 H 4.676384 5.872927 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588826 2.539556 1.475933 0.000000 26 C 6.093766 4.721081 3.028430 2.508349 1.400610 27 C 7.279622 5.973842 4.409673 3.779568 2.421903 28 C 7.451626 6.309442 5.209143 4.270241 2.794439 29 C 6.492815 5.521960 4.950443 3.765419 2.422056 30 C 5.133150 4.137124 3.768396 2.486305 1.400057 31 C 8.829810 7.727401 6.620237 5.705447 4.229659 32 H 6.295728 7.319561 9.048610 9.454135 10.879496 33 H 5.003231 6.456390 8.792685 8.603417 9.779702 34 H 2.953766 3.063573 4.300264 4.664158 5.988383 35 H 4.922224 5.323816 6.752788 6.298388 6.962078 36 H 1.085130 2.130202 4.480235 3.914007 4.953075 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288239 4.840329 2.737481 2.738093 2.162735 39 H 8.220307 6.865139 5.070788 4.653167 3.404470 40 H 6.953885 6.157741 5.889760 4.632817 3.404746 41 H 4.484858 3.744496 4.035261 2.679132 2.147664 42 H 2.758844 4.154230 6.486011 6.219170 7.372849 43 H 3.082747 4.119795 6.095436 6.159440 7.451228 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913050 13.228260 13.598798 12.713541 11.341155 33 H 11.051026 12.175642 12.169957 11.034703 9.786602 34 H 6.961525 8.220282 8.621761 7.868309 6.543060 35 H 8.143649 8.961538 8.749671 7.669971 6.702657 36 H 6.254984 7.325199 7.327644 6.258579 4.970922 37 H 2.922605 4.252581 5.282382 5.303567 4.304187 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613333 9.735872 9.783620 8.717189 7.449135 43 H 8.517900 9.746569 10.031546 9.150186 7.832330 31 32 33 34 35 31 C 0.000000 32 H 15.006310 0.000000 33 H 13.458713 4.166948 0.000000 34 H 10.008220 5.504263 6.080784 0.000000 35 H 9.851629 7.882517 6.997045 4.191178 0.000000 36 H 8.645769 6.865465 4.864496 3.963291 5.177160 37 H 6.622012 9.745326 9.771025 5.005283 7.556381 38 H 4.582952 11.781796 11.257471 6.906001 8.587854 39 H 2.675669 14.045797 13.147909 9.025615 9.915775 40 H 2.676301 13.175477 11.220949 8.449468 7.757245 41 H 4.595918 10.706281 8.914836 6.105986 5.944688 42 H 11.092449 5.195672 2.573301 4.785177 6.271877 43 H 11.396466 4.810914 3.530602 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591365 2.279784 0.000000 39 H 8.313965 4.705985 2.453821 0.000000 40 H 6.590387 6.321156 4.956553 4.303159 0.000000 41 H 4.194465 4.776247 4.296245 4.955348 2.475365 42 H 2.491822 7.491423 8.824344 10.690011 8.997386 43 H 3.227435 6.971381 8.518649 10.596881 9.608864 41 42 43 41 H 0.000000 42 H 6.657417 0.000000 43 H 7.234828 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258436 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8539263426 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8197789007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2318 1643. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2503 1724. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001321 -0.000000252 -0.000000094 2 9 -0.000000203 -0.000001657 0.000000050 3 9 -0.000001245 0.000001128 0.000000117 4 8 0.000001077 0.000000581 -0.000000108 5 1 0.000001206 0.000000802 -0.000000096 6 7 0.000000041 0.000002035 -0.000000069 7 7 0.000000869 0.000001497 -0.000000056 8 7 0.000000262 0.000001715 -0.000000044 9 7 0.000000041 -0.000000103 0.000000030 10 7 -0.000001044 -0.000001918 0.000000179 11 6 0.000000691 0.000001623 -0.000000047 12 6 -0.000000196 0.000002079 0.000000076 13 6 0.000000278 0.000001698 -0.000000064 14 6 0.000000436 0.000000919 -0.000000071 15 6 -0.000000248 0.000000278 0.000000028 16 6 0.000000026 -0.000000533 0.000000006 17 6 -0.000000582 -0.000001010 0.000000011 18 6 -0.000001250 -0.000000846 0.000000114 19 6 -0.000001449 -0.000000186 0.000000161 20 6 -0.000001011 0.000000493 0.000000031 21 6 -0.000000025 0.000000591 0.000000035 22 6 0.000000445 0.000000030 -0.000000073 23 6 0.000001213 -0.000000714 -0.000000088 24 6 0.000000476 -0.000000635 -0.000000062 25 6 0.000000187 -0.000000890 -0.000000015 26 6 0.000000657 -0.000001234 -0.000000024 27 6 0.000000369 -0.000001378 0.000000012 28 6 -0.000000475 -0.000001377 0.000000146 29 6 -0.000000983 -0.000001147 0.000000192 30 6 -0.000000629 -0.000000778 0.000000077 31 6 -0.000000651 -0.000001862 -0.000000251 32 1 0.000001054 0.000001454 -0.000000105 33 1 -0.000000702 0.000002391 0.000000046 34 1 0.000000609 -0.000000636 -0.000000044 35 1 -0.000001666 -0.000001339 0.000000150 36 1 -0.000000400 0.000000926 0.000000034 37 1 0.000001643 -0.000001055 -0.000000150 38 1 0.000001258 -0.000001295 -0.000000107 39 1 0.000000719 -0.000001784 -0.000000070 40 1 -0.000001526 -0.000001042 0.000000113 41 1 -0.000000965 -0.000000518 0.000000067 42 1 -0.000000308 0.000001906 0.000000028 43 1 0.000000680 0.000002040 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000041 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 78 DE= -4.68D-11 DEPred=-2.28D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00260 0.00355 0.00951 0.01071 Eigenvalues --- 0.01196 0.01434 0.01509 0.01576 0.01802 Eigenvalues --- 0.01881 0.01898 0.01965 0.02030 0.02095 Eigenvalues --- 0.02099 0.02119 0.02152 0.02160 0.02190 Eigenvalues --- 0.02199 0.02212 0.02225 0.02252 0.02367 Eigenvalues --- 0.02458 0.02495 0.02555 0.02557 0.02684 Eigenvalues --- 0.02823 0.03429 0.04455 0.05320 0.05357 Eigenvalues --- 0.05551 0.05815 0.06562 0.06755 0.07228 Eigenvalues --- 0.07528 0.08372 0.09050 0.10056 0.12159 Eigenvalues --- 0.13005 0.14827 0.15780 0.15883 0.15962 Eigenvalues --- 0.15996 0.15999 0.16005 0.16032 0.16120 Eigenvalues --- 0.16639 0.17647 0.18694 0.20116 0.21036 Eigenvalues --- 0.21997 0.22224 0.22844 0.22986 0.23888 Eigenvalues --- 0.23971 0.24285 0.24404 0.24631 0.24968 Eigenvalues --- 0.25011 0.25568 0.25932 0.26163 0.27568 Eigenvalues --- 0.28937 0.29758 0.30447 0.31129 0.32443 Eigenvalues --- 0.32644 0.33267 0.34292 0.34757 0.34989 Eigenvalues --- 0.35041 0.35170 0.35238 0.35363 0.35420 Eigenvalues --- 0.35457 0.35470 0.35623 0.35691 0.35793 Eigenvalues --- 0.35993 0.36048 0.36517 0.40404 0.40897 Eigenvalues --- 0.42073 0.42553 0.44124 0.45809 0.46239 Eigenvalues --- 0.46666 0.47851 0.48499 0.48847 0.49899 Eigenvalues --- 0.50317 0.51058 0.51864 0.52470 0.53568 Eigenvalues --- 0.54919 0.56707 0.57473 0.58129 0.61359 Eigenvalues --- 0.64441 0.67179 1.28411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.24709670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63017888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77268 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.346413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726340 5.241518 7.313115 2 9 0 -1.081842 8.017320 3.886968 3 9 0 3.941731 9.708323 4.064349 4 8 0 3.113879 5.632906 4.849557 5 1 0 3.282426 5.418427 3.910355 6 7 0 5.207395 7.486101 0.927530 7 7 0 4.350290 6.048702 2.434486 8 7 0 4.957681 7.084109 3.062181 9 7 0 2.066903 7.504822 8.473767 10 7 0 -0.539641 9.410720 15.374300 11 6 0 4.524144 6.338785 1.157583 12 6 0 5.457643 7.928309 2.149230 13 6 0 4.960717 7.154461 4.513414 14 6 0 3.562384 6.916816 5.053802 15 6 0 2.450048 8.030581 4.955252 16 6 0 1.092117 7.559671 4.616810 17 6 0 0.152631 8.435665 4.211359 18 6 0 0.395144 9.854276 4.354351 19 6 0 1.684831 10.264484 4.333424 20 6 0 2.693132 9.394724 4.472234 21 6 0 3.119012 7.538238 6.306820 22 6 0 2.337734 6.872001 7.368996 23 6 0 1.066227 5.465740 8.879157 24 6 0 1.345638 6.720359 9.345930 25 6 0 0.942367 7.281864 10.649947 26 6 0 0.409251 6.470496 11.659490 27 6 0 0.024347 7.012869 12.874918 28 6 0 0.174956 8.386320 13.099466 29 6 0 0.713091 9.206782 12.102007 30 6 0 1.092389 8.653128 10.889297 31 6 0 -0.220156 8.952834 14.357562 32 1 0 4.145120 5.699444 0.373680 33 1 0 5.983104 8.833340 2.414261 34 1 0 0.855979 6.508040 4.712429 35 1 0 -0.443466 10.491825 4.629491 36 1 0 3.764756 8.310572 6.711814 37 1 0 0.508015 4.673807 9.356494 38 1 0 0.300962 5.402523 11.506741 39 1 0 -0.386131 6.377431 13.651199 40 1 0 0.830389 10.269976 12.278119 41 1 0 1.509499 9.282304 10.112306 42 1 0 5.360220 8.120725 4.807182 43 1 0 5.603744 6.364660 4.909626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227757 0.000000 3 F 5.951032 5.303512 0.000000 4 O 2.854394 4.920984 4.232129 0.000000 5 H 3.745861 5.079530 4.342995 0.978013 0.000000 6 N 7.611280 6.971010 4.047198 4.816580 4.108288 7 N 5.598006 5.957619 4.026933 2.744843 1.927634 8 N 5.648641 6.166603 2.987138 2.949629 2.510056 9 N 2.566250 5.587126 5.273838 4.211309 5.162874 10 N 9.354123 11.584228 12.169070 11.763941 12.726690 11 C 6.849984 6.457097 4.488015 4.014696 3.157005 12 C 6.914273 6.767017 3.022270 4.248985 3.759341 13 C 4.686029 6.135917 2.786073 2.416388 2.488806 14 C 3.358895 4.913394 2.985872 1.375244 1.905523 15 C 3.723189 3.689940 2.415294 2.490118 2.933941 16 C 3.611942 2.338421 3.611401 2.802519 3.143478 17 C 4.722289 1.343193 3.999819 4.126953 4.357745 18 C 5.639494 2.402986 3.561416 5.045465 5.311336 19 C 5.840416 3.592151 2.339940 4.874432 5.120114 20 C 5.123905 4.060814 1.350450 3.804035 4.058808 21 C 2.868289 4.871589 3.227199 2.398735 3.203646 22 C 1.742240 5.012961 4.640929 2.912960 3.868788 23 C 1.714210 6.003891 7.032099 4.523108 5.440843 24 C 2.542487 6.113513 6.600207 4.952434 5.915374 25 C 3.988994 7.097620 7.632431 6.409294 7.373627 26 C 4.704900 8.064002 8.980429 7.375077 8.331331 27 C 6.080141 9.111302 10.011868 8.709531 9.670611 28 C 6.765976 9.305151 9.877734 9.180390 10.144187 29 C 6.299483 8.492554 8.676383 8.434122 9.383831 30 C 4.982976 7.359629 7.470750 7.048874 7.997823 31 C 8.196765 10.547560 11.128446 10.608481 11.571700 32 H 7.363147 6.710952 5.452844 4.593621 3.651203 33 H 7.417546 7.262797 2.766873 4.940232 4.603650 34 H 3.020790 2.591228 4.492626 2.425443 2.778169 35 H 6.282961 2.661210 4.490347 6.025962 6.335518 36 H 3.733067 5.617407 2.999017 3.325889 4.055283 37 H 2.445815 6.604728 8.071156 5.293664 6.157292 38 H 4.432170 8.173754 9.337255 7.230746 8.160543 39 H 6.776735 9.925395 11.033265 9.501226 10.452848 40 H 7.123158 8.896208 8.801246 9.049878 9.978451 41 H 4.920410 6.860763 6.532613 6.602171 7.519110 42 H 5.270162 6.508275 2.254857 3.352176 3.524762 43 H 4.698134 6.962340 3.828428 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618689 6.149704 0.000000 10 N 15.666581 14.235637 13.682907 7.618654 0.000000 11 C 1.355024 1.320930 2.090683 7.805397 15.401096 12 C 1.323149 2.200119 1.340192 7.188618 14.596830 13 C 3.609627 2.432543 1.452941 4.917449 12.381578 14 C 4.478423 2.869709 2.437498 3.778674 11.382392 15 C 4.911412 3.727334 3.281425 3.578152 10.927012 16 C 5.527361 4.202530 4.193521 3.978609 11.036875 17 C 6.102119 5.145406 5.122091 4.764349 11.226808 18 C 6.364678 5.814762 5.491837 5.028350 11.068417 19 C 5.632761 5.336989 4.737341 4.990406 11.295049 20 C 4.746504 4.253758 3.529218 4.469469 11.371285 21 C 5.770687 4.327786 3.756943 2.409089 9.955458 22 C 7.078458 5.392364 5.045570 1.301664 8.877458 23 C 9.190186 7.256632 7.183297 2.307281 7.767146 24 C 9.293492 7.566182 7.257043 1.377053 6.865389 25 C 10.618737 8.979333 8.586970 2.459686 5.389609 26 C 11.799518 10.040438 9.745690 3.737175 4.831680 27 C 13.031808 11.342223 10.983291 4.876903 3.509228 28 C 13.201965 11.689297 11.194522 5.074800 2.595171 29 C 12.166695 10.801095 10.209836 4.230084 3.509819 30 C 10.841219 9.427660 8.869388 2.846589 4.832466 31 C 14.559375 13.095140 12.565340 6.476606 1.159951 32 H 2.151121 2.100238 3.131388 8.555102 16.147419 33 H 2.151080 3.228110 2.128638 7.336157 14.520406 34 H 5.849520 4.196454 4.458602 4.075239 11.137720 35 H 7.393993 6.894888 6.575817 5.477462 10.799489 36 H 6.018214 4.873852 4.030770 2.576124 9.735339 37 H 10.051896 8.035397 8.076352 3.350222 7.729807 38 H 11.846270 9.955924 9.788941 4.091106 5.632962 39 H 13.943043 12.180164 11.882046 5.839023 3.491917 40 H 12.479745 11.274128 10.588570 4.862936 3.493085 41 H 10.062847 8.801999 8.150232 2.480918 5.648367 42 H 3.934184 3.308009 2.069213 4.966801 12.171131 43 H 4.155937 2.792363 2.085199 5.149011 12.511158 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612708 1.517837 0.000000 15 C 4.646110 4.114589 2.695601 1.577173 0.000000 16 C 5.023507 5.028187 3.891137 2.589680 1.476576 17 C 5.729972 5.714275 4.985018 3.826620 2.448590 18 C 6.294970 5.848145 5.306483 4.375993 2.812397 19 C 5.792994 4.945961 4.520627 3.905257 2.441834 20 C 4.866034 3.897338 3.187855 2.689582 1.467407 21 C 5.470624 4.786116 2.599128 1.467242 1.586395 22 C 6.606540 6.172162 3.887695 2.619523 2.679754 23 C 8.505417 8.404802 6.089215 4.792678 4.887781 24 C 8.791902 8.376170 6.050657 4.834762 4.713221 25 C 10.189382 9.647165 7.336239 6.189878 5.938285 26 C 11.280060 10.865382 8.500003 7.333251 7.179521 27 C 12.569746 12.058156 9.710950 8.584684 8.345111 28 C 12.873089 12.166521 9.906628 8.852504 8.463499 29 C 11.938592 11.099687 8.935384 7.939749 7.448260 30 C 10.575414 9.796406 7.606697 6.570286 6.119125 31 C 14.268185 13.502978 11.268666 10.247582 9.817534 32 H 1.080240 3.137377 4.463146 4.870843 5.412787 33 H 3.151287 1.079552 2.875823 4.062035 4.425329 34 H 5.110872 5.455498 4.160089 2.758307 2.217690 35 H 7.347042 6.895389 6.352689 5.385866 3.812645 36 H 5.942567 4.881512 2.756787 2.175435 2.211868 37 H 9.280280 9.329269 7.031047 5.733535 5.866034 38 H 11.216815 10.978797 8.584243 7.387177 7.378840 39 H 13.423962 12.994237 10.615633 9.476125 9.294962 40 H 12.359791 11.379336 9.330417 8.420109 7.827041 41 H 9.896436 8.990646 6.912757 5.949650 5.389494 42 H 4.146554 2.666688 1.086079 2.177713 2.915330 43 H 3.904361 3.175867 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728002 2.346451 1.338813 0.000000 21 C 2.639108 3.741088 4.073773 3.658358 2.644545 22 C 3.098222 4.146129 4.664301 4.598904 3.857677 23 C 4.748980 5.607445 6.339043 6.638848 6.124108 24 C 4.809708 5.543407 5.969986 6.148259 5.720217 25 C 6.041386 6.588654 6.822851 7.024652 6.759696 26 C 7.159046 7.707295 8.050790 8.348215 8.088502 27 C 8.344787 8.780550 8.989502 9.289097 9.132401 28 C 8.572047 8.888272 8.870199 9.091244 9.043629 29 C 7.673644 7.948023 7.781164 7.900247 7.884753 30 C 6.367082 6.747242 6.680900 6.776940 6.655151 31 C 9.926994 10.166212 10.062575 10.287504 10.315145 32 H 5.548461 6.176945 6.868092 6.524737 5.706269 33 H 5.513185 6.114092 6.002629 4.920011 3.921010 34 H 1.082050 2.112228 3.396746 3.865425 3.430127 35 H 3.309940 2.181275 1.088777 2.160783 3.326650 36 H 3.477915 4.394925 4.392601 3.714916 2.709148 37 H 5.579784 6.383595 7.202183 7.607352 7.135670 38 H 7.262945 7.902186 8.425180 8.775548 8.434716 39 H 9.230552 9.676630 9.956416 10.306260 10.140972 40 H 8.130800 8.300402 7.946594 7.990512 8.072652 41 H 5.774266 6.113841 5.892621 5.864375 5.764029 42 H 4.309028 5.251016 5.278469 4.281195 2.974664 43 H 4.676384 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864799 3.588826 2.539556 1.475932 0.000000 26 C 6.093764 4.721079 3.028432 2.508349 1.400610 27 C 7.279621 5.973841 4.409674 3.779567 2.421903 28 C 7.451628 6.309442 5.209142 4.270241 2.794438 29 C 6.492819 5.521962 4.950440 3.765419 2.422056 30 C 5.133155 4.137126 3.768393 2.486305 1.400057 31 C 8.829812 7.727400 6.620236 5.705446 4.229658 32 H 6.295729 7.319562 9.048610 9.454133 10.879492 33 H 5.003231 6.456390 8.792684 8.603419 9.779705 34 H 2.953761 3.063563 4.300258 4.664137 5.988355 35 H 4.922230 5.323822 6.752803 6.298384 6.962059 36 H 1.085130 2.130204 4.480235 3.914010 4.953081 37 H 4.931813 3.482826 1.080097 2.211357 2.943407 38 H 6.288233 4.840325 2.737485 2.738092 2.162734 39 H 8.220304 6.865137 5.070789 4.653167 3.404470 40 H 6.953892 6.157744 5.889757 4.632817 3.404746 41 H 4.484866 3.744500 4.035258 2.679131 2.147663 42 H 2.758843 4.154229 6.486008 6.219173 7.372856 43 H 3.082747 4.119796 6.095433 6.159446 7.451241 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913049 13.228258 13.598792 12.713532 11.341146 33 H 11.051024 12.175642 12.169964 11.034715 9.786613 34 H 6.961511 8.220261 8.621724 7.868259 6.543011 35 H 8.143654 8.961531 8.749633 7.669906 6.702598 36 H 6.254982 7.325200 7.327653 6.258597 4.970941 37 H 2.922608 4.252582 5.282379 5.303562 4.304181 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392186 2.144501 1.083309 42 H 8.613331 9.735874 9.783633 8.717213 7.449157 43 H 8.517900 9.746575 10.031567 9.150219 7.832361 31 32 33 34 35 31 C 0.000000 32 H 15.006303 0.000000 33 H 13.458720 4.166948 0.000000 34 H 10.008181 5.504272 6.080790 0.000000 35 H 9.851584 7.882509 6.997043 4.191178 0.000000 36 H 8.645779 6.865465 4.864495 3.963287 5.177167 37 H 6.622008 9.745327 9.771024 5.005280 7.556401 38 H 4.582952 11.781798 11.257462 6.906004 8.587883 39 H 2.675668 14.045797 13.147905 9.025603 9.915782 40 H 2.676301 13.175465 11.220967 8.449408 7.757154 41 H 4.595918 10.706269 8.914853 6.105923 5.944600 42 H 11.092464 5.195672 2.573301 4.785176 6.271878 43 H 11.396489 4.810914 3.530601 4.754021 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591354 2.279795 0.000000 39 H 8.313962 4.705988 2.453821 0.000000 40 H 6.590412 6.321149 4.956553 4.303159 0.000000 41 H 4.194495 4.776240 4.296244 4.955348 2.475366 42 H 2.491820 7.491420 8.824330 10.690007 8.997419 43 H 3.227434 6.971375 8.518635 10.596880 9.608908 41 42 43 41 H 0.000000 42 H 6.657450 0.000000 43 H 7.234871 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258444 0.0643668 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8544149342 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8202674796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000007 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2354 1839. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2014 732. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001375 -0.000000183 -0.000000092 2 9 -0.000000346 -0.000001672 -0.000000003 3 9 -0.000001152 0.000001130 0.000000090 4 8 0.000001020 0.000000584 -0.000000062 5 1 0.000001210 0.000000782 -0.000000130 6 7 0.000000002 0.000002010 0.000000032 7 7 0.000000776 0.000001357 -0.000000000 8 7 0.000000339 0.000001710 -0.000000073 9 7 0.000000159 -0.000000126 -0.000000010 10 7 -0.000000995 -0.000001943 0.000000108 11 6 0.000000855 0.000001744 -0.000000120 12 6 -0.000000245 0.000002177 -0.000000107 13 6 0.000000219 0.000001642 0.000000012 14 6 0.000000601 0.000001288 0.000000018 15 6 -0.000000505 -0.000000112 -0.000000000 16 6 0.000000106 -0.000000508 -0.000000022 17 6 -0.000000292 -0.000000966 0.000000091 18 6 -0.000001425 -0.000000842 0.000000082 19 6 -0.000001633 -0.000000042 0.000000188 20 6 -0.000000823 0.000000300 0.000000139 21 6 -0.000000101 0.000000574 -0.000000021 22 6 0.000000409 0.000000103 -0.000000095 23 6 0.000001016 -0.000000796 -0.000000078 24 6 0.000000580 -0.000000601 -0.000000064 25 6 0.000000149 -0.000000954 -0.000000002 26 6 0.000000573 -0.000001297 0.000000046 27 6 0.000000297 -0.000001644 -0.000000119 28 6 -0.000000431 -0.000001319 0.000000117 29 6 -0.000000826 -0.000001088 0.000000047 30 6 -0.000000575 -0.000000621 0.000000091 31 6 -0.000000760 -0.000001768 0.000000005 32 1 0.000001063 0.000001449 -0.000000052 33 1 -0.000000717 0.000002356 0.000000038 34 1 0.000000628 -0.000000540 -0.000000053 35 1 -0.000001617 -0.000001386 0.000000138 36 1 -0.000000419 0.000000885 0.000000001 37 1 0.000001643 -0.000001051 -0.000000140 38 1 0.000001194 -0.000001249 -0.000000128 39 1 0.000000655 -0.000001786 -0.000000081 40 1 -0.000001444 -0.000001027 0.000000140 41 1 -0.000000910 -0.000000545 0.000000124 42 1 -0.000000281 0.000001902 0.000000017 43 1 0.000000627 0.000002073 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000889 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 0.000000075 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 DE= 7.00D-11 DEPred=-1.35D-11 R=-5.20D+00 Trust test=-5.20D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00200 0.00283 0.00994 0.01072 Eigenvalues --- 0.01218 0.01471 0.01497 0.01581 0.01802 Eigenvalues --- 0.01880 0.01896 0.01981 0.02034 0.02098 Eigenvalues --- 0.02101 0.02151 0.02157 0.02166 0.02190 Eigenvalues --- 0.02203 0.02212 0.02231 0.02260 0.02382 Eigenvalues --- 0.02454 0.02486 0.02545 0.02573 0.02689 Eigenvalues --- 0.02812 0.03423 0.05024 0.05331 0.05344 Eigenvalues --- 0.05571 0.05884 0.06568 0.06856 0.07259 Eigenvalues --- 0.07621 0.08385 0.09107 0.10065 0.12155 Eigenvalues --- 0.13010 0.15124 0.15830 0.15927 0.15964 Eigenvalues --- 0.15999 0.16002 0.16010 0.16033 0.16120 Eigenvalues --- 0.16650 0.17700 0.18738 0.20043 0.21021 Eigenvalues --- 0.22007 0.22381 0.22842 0.22983 0.23892 Eigenvalues --- 0.23991 0.24278 0.24570 0.24656 0.24999 Eigenvalues --- 0.25018 0.25565 0.25962 0.26220 0.27737 Eigenvalues --- 0.28814 0.30137 0.30657 0.31050 0.32384 Eigenvalues --- 0.32503 0.33279 0.34402 0.34786 0.34989 Eigenvalues --- 0.35091 0.35169 0.35249 0.35362 0.35418 Eigenvalues --- 0.35456 0.35489 0.35612 0.35688 0.35794 Eigenvalues --- 0.35992 0.36055 0.36466 0.40502 0.41282 Eigenvalues --- 0.42091 0.42552 0.44181 0.45824 0.46625 Eigenvalues --- 0.46709 0.47873 0.48672 0.48923 0.49897 Eigenvalues --- 0.50947 0.51139 0.51917 0.52511 0.53589 Eigenvalues --- 0.54942 0.56744 0.57480 0.58263 0.61323 Eigenvalues --- 0.64465 0.67116 1.28498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.41569946D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31030 0.68970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 -0.00000 0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 -0.00000 0.00000 2.58417 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 -0.00000 0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 -0.00000 0.00000 0.00000 1.86623 A3 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-0.00000 0.02182 D91 0.00899 0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 -0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 -0.00000 0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D108 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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 0.000022 0.000004 NO Predicted change in Energy=-3.741500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726319 5.241529 7.313107 2 9 0 -1.081845 8.017297 3.886942 3 9 0 3.941717 9.708327 4.064341 4 8 0 3.113885 5.632908 4.849562 5 1 0 3.282438 5.418426 3.910362 6 7 0 5.207405 7.486101 0.927537 7 7 0 4.350308 6.048700 2.434496 8 7 0 4.957688 7.084115 3.062188 9 7 0 2.066898 7.504826 8.473767 10 7 0 -0.539609 9.410712 15.374317 11 6 0 4.524164 6.338780 1.157592 12 6 0 5.457645 7.928316 2.149236 13 6 0 4.960716 7.154473 4.513422 14 6 0 3.562382 6.916822 5.053803 15 6 0 2.450040 8.030579 4.955243 16 6 0 1.092114 7.559660 4.616795 17 6 0 0.152624 8.435649 4.211340 18 6 0 0.395128 9.854262 4.354332 19 6 0 1.684813 10.264477 4.333410 20 6 0 2.693118 9.394723 4.472224 21 6 0 3.118999 7.538246 6.306817 22 6 0 2.337722 6.872008 7.368993 23 6 0 1.066209 5.465749 8.879151 24 6 0 1.345630 6.720364 9.345929 25 6 0 0.942367 7.281866 10.649950 26 6 0 0.409226 6.470501 11.659482 27 6 0 0.024330 7.012871 12.874914 28 6 0 0.174973 8.386316 13.099477 29 6 0 0.713131 9.206775 12.102028 30 6 0 1.092420 8.653124 10.889313 31 6 0 -0.220131 8.952828 14.357576 32 1 0 4.145147 5.699433 0.373691 33 1 0 5.983097 8.833352 2.414265 34 1 0 0.855982 6.508028 4.712412 35 1 0 -0.443486 10.491805 4.629469 36 1 0 3.764737 8.310586 6.711812 37 1 0 0.507994 4.673816 9.356486 38 1 0 0.300910 5.402532 11.506723 39 1 0 -0.386166 6.377435 13.651187 40 1 0 0.830455 10.269964 12.278151 41 1 0 1.509549 9.282298 10.112330 42 1 0 5.360212 8.120740 4.807188 43 1 0 5.603745 6.364677 4.909640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227741 0.000000 3 F 5.951029 5.303511 0.000000 4 O 2.854395 4.920986 4.232129 0.000000 5 H 3.745860 5.079532 4.342996 0.978013 0.000000 6 N 7.611279 6.971006 4.047196 4.816579 4.108288 7 N 5.598007 5.957622 4.026935 2.744844 1.927634 8 N 5.648643 6.166604 2.987138 2.949629 2.510056 9 N 2.566250 5.587143 5.273842 4.211308 5.162874 10 N 9.354124 11.584274 12.169077 11.763940 12.726691 11 C 6.849982 6.457097 4.488015 4.014696 3.157005 12 C 6.914273 6.767013 3.022268 4.248984 3.759340 13 C 4.686034 6.135918 2.786074 2.416388 2.488807 14 C 3.358896 4.913395 2.985872 1.375245 1.905523 15 C 3.723183 3.689940 2.415294 2.490117 2.933940 16 C 3.611931 2.338421 3.611400 2.802519 3.143478 17 C 4.722274 1.343193 3.999818 4.126954 4.357747 18 C 5.639479 2.402986 3.561416 5.045465 5.311338 19 C 5.840404 3.592150 2.339940 4.874432 5.120116 20 C 5.123898 4.060813 1.350450 3.804034 4.058808 21 C 2.868290 4.871589 3.227199 2.398735 3.203646 22 C 1.742240 5.012964 4.640930 2.912959 3.868788 23 C 1.714210 6.003889 7.032099 4.523108 5.440843 24 C 2.542487 6.113526 6.600209 4.952434 5.915374 25 C 3.988994 7.097645 7.632435 6.409294 7.373627 26 C 4.704900 8.064010 8.980434 7.375077 8.331331 27 C 6.080141 9.111319 10.011873 8.709530 9.670611 28 C 6.765977 9.305190 9.877740 9.180390 10.144188 29 C 6.299483 8.492610 8.676390 8.434121 9.383833 30 C 4.982977 7.359681 7.470756 7.048873 7.997825 31 C 8.196765 10.547603 11.128452 10.608481 11.571701 32 H 7.363145 6.710952 5.452845 4.593621 3.651202 33 H 7.417547 7.262791 2.766868 4.940231 4.603650 34 H 3.020781 2.591228 4.492624 2.425443 2.778166 35 H 6.282942 2.661210 4.490347 6.025962 6.335519 36 H 3.733070 5.617407 2.999017 3.325889 4.055283 37 H 2.445815 6.604722 8.071155 5.293665 6.157292 38 H 4.432170 8.173742 9.337258 7.230746 8.160542 39 H 6.776735 9.925401 11.033269 9.501225 10.452847 40 H 7.123159 8.896279 8.801254 9.049877 9.978453 41 H 4.920412 6.860831 6.532619 6.602171 7.519112 42 H 5.270168 6.508276 2.254858 3.352176 3.524762 43 H 4.698143 6.962340 3.828428 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618690 6.149703 0.000000 10 N 15.666581 14.235638 13.682903 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401099 12 C 1.323149 2.200119 1.340192 7.188616 14.596826 13 C 3.609627 2.432543 1.452941 4.917445 12.381569 14 C 4.478421 2.869710 2.437498 3.778673 11.382391 15 C 4.911409 3.727335 3.281425 3.578159 10.927025 16 C 5.527356 4.202530 4.193520 3.978624 11.036902 17 C 6.102115 5.145410 5.122092 4.764364 11.226843 18 C 6.364678 5.814767 5.491840 5.028361 11.068448 19 C 5.632762 5.336995 4.737343 4.990412 11.295069 20 C 4.746502 4.253761 3.529219 4.469475 11.371298 21 C 5.770686 4.327786 3.756943 2.409089 9.955456 22 C 7.078457 5.392365 5.045570 1.301664 8.877458 23 C 9.190185 7.256633 7.183298 2.307281 7.767147 24 C 9.293491 7.566183 7.257043 1.377053 6.865389 25 C 10.618737 8.979334 8.586969 2.459685 5.389609 26 C 11.799518 10.040439 9.745691 3.737176 4.831680 27 C 13.031809 11.342224 10.983291 4.876904 3.509229 28 C 13.201965 11.689298 11.194519 5.074800 2.595171 29 C 12.166695 10.801096 10.209831 4.230082 3.509818 30 C 10.841219 9.427661 8.869383 2.846587 4.832466 31 C 14.559375 13.095141 12.565336 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555104 16.147425 33 H 2.151080 3.228110 2.128638 7.336154 14.520399 34 H 5.849512 4.196451 4.458599 4.075256 11.137750 35 H 7.393993 6.894893 6.575820 5.477472 10.799526 36 H 6.018214 4.873853 4.030771 2.576120 9.735331 37 H 10.051895 8.035398 8.076354 3.350222 7.729809 38 H 11.846270 9.955925 9.788946 4.091109 5.632962 39 H 13.943043 12.180164 11.882048 5.839025 3.491918 40 H 12.479745 11.274129 10.588562 4.862933 3.493084 41 H 10.062847 8.802000 8.150225 2.480914 5.648367 42 H 3.934185 3.308009 2.069213 4.966797 12.171119 43 H 4.155938 2.792362 2.085199 5.149003 12.511139 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612707 1.517837 0.000000 15 C 4.646109 4.114586 2.695600 1.577172 0.000000 16 C 5.023505 5.028182 3.891137 2.589680 1.476576 17 C 5.729973 5.714272 4.985019 3.826621 2.448590 18 C 6.294974 5.848144 5.306484 4.375992 2.812397 19 C 5.792999 4.945961 4.520628 3.905256 2.441833 20 C 4.866035 3.897336 3.187855 2.689581 1.467407 21 C 5.470624 4.786115 2.599128 1.467242 1.586395 22 C 6.606540 6.172161 3.887695 2.619524 2.679756 23 C 8.505417 8.404802 6.089217 4.792680 4.887780 24 C 8.791902 8.376168 6.050655 4.834762 4.713226 25 C 10.189384 9.647164 7.336234 6.189878 5.938294 26 C 11.280060 10.865383 8.500003 7.333252 7.179525 27 C 12.569747 12.058155 9.710948 8.584684 8.345117 28 C 12.873091 12.166518 9.906620 8.852503 8.463511 29 C 11.938595 11.099682 8.935372 7.939747 7.448276 30 C 10.575417 9.796401 7.606685 6.570284 6.119140 31 C 14.268187 13.502975 11.268657 10.247581 9.817546 32 H 1.080240 3.137377 4.463146 4.870843 5.412786 33 H 3.151287 1.079551 2.875823 4.062033 4.425325 34 H 5.110866 5.455492 4.160088 2.758308 2.217691 35 H 7.347047 6.895388 6.352689 5.385865 3.812645 36 H 5.942567 4.881512 2.756788 2.175434 2.211868 37 H 9.280279 9.329269 7.031049 5.733536 5.866032 38 H 11.216815 10.978800 8.584250 7.387181 7.378839 39 H 13.423962 12.994238 10.615634 9.476126 9.294965 40 H 12.359795 11.379328 9.330400 8.420106 7.827061 41 H 9.896441 8.990639 6.912740 5.949646 5.389514 42 H 4.146554 2.666688 1.086079 2.177713 2.915330 43 H 3.904360 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388957 1.353514 0.000000 20 C 2.439584 2.728002 2.346451 1.338813 0.000000 21 C 2.639110 3.741088 4.073770 3.658355 2.644544 22 C 3.098226 4.146131 4.664300 4.598902 3.857676 23 C 4.748980 5.607442 6.339036 6.638841 6.124106 24 C 4.809719 5.543417 5.969992 6.148262 5.720220 25 C 6.041403 6.588673 6.822866 7.024661 6.759703 26 C 7.159054 7.707301 8.050793 8.348216 8.088505 27 C 8.344799 8.780563 8.989511 9.289102 9.132406 28 C 8.572071 8.888302 8.870225 9.091261 9.043640 29 C 7.673678 7.948067 7.781205 7.900273 7.884769 30 C 6.367114 6.747284 6.680938 6.776964 6.655166 31 C 9.927020 10.166245 10.062605 10.287523 10.315157 32 H 5.548459 6.176947 6.868097 6.524742 5.706272 33 H 5.513179 6.114086 6.002625 4.920008 3.921006 34 H 1.082050 2.112228 3.396747 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477916 4.394924 4.392597 3.714911 2.709146 37 H 5.579781 6.383588 7.202173 7.607343 7.135666 38 H 7.262941 7.902177 8.425169 8.775540 8.434715 39 H 9.230558 9.676635 9.956418 10.306260 10.140975 40 H 8.130842 8.300458 7.946649 7.990548 8.072673 41 H 5.774308 6.113898 5.892675 5.864410 5.764050 42 H 4.309028 5.251017 5.278469 4.281195 2.974664 43 H 4.676384 5.872927 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475932 0.000000 26 C 6.093765 4.721080 3.028431 2.508349 1.400610 27 C 7.279622 5.973842 4.409673 3.779567 2.421903 28 C 7.451627 6.309442 5.209142 4.270241 2.794439 29 C 6.492816 5.521961 4.950442 3.765419 2.422056 30 C 5.133152 4.137125 3.768395 2.486305 1.400057 31 C 8.829811 7.727400 6.620237 5.705446 4.229658 32 H 6.295729 7.319561 9.048609 9.454134 10.879494 33 H 5.003230 6.456389 8.792684 8.603417 9.779702 34 H 2.953765 3.063570 4.300262 4.664152 5.988375 35 H 4.922226 5.323819 6.752793 6.298389 6.962075 36 H 1.085130 2.130203 4.480235 3.914008 4.953077 37 H 4.931813 3.482826 1.080097 2.211358 2.943408 38 H 6.288237 4.840327 2.737483 2.738092 2.162735 39 H 8.220306 6.865138 5.070788 4.653167 3.404470 40 H 6.953887 6.157742 5.889759 4.632817 3.404746 41 H 4.484861 3.744498 4.035260 2.679132 2.147664 42 H 2.758844 4.154230 6.486010 6.219171 7.372851 43 H 3.082747 4.119795 6.095435 6.159442 7.451231 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913049 13.228259 13.598796 12.713539 11.341153 33 H 11.051024 12.175640 12.169958 11.034706 9.786605 34 H 6.961522 8.220277 8.621751 7.868295 6.543046 35 H 8.143654 8.961540 8.749663 7.669954 6.702641 36 H 6.254983 7.325199 7.327647 6.258585 4.970928 37 H 2.922606 4.252581 5.282381 5.303565 4.304185 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613332 9.735873 9.783624 8.717197 7.449143 43 H 8.517899 9.746570 10.031552 9.150196 7.832339 31 32 33 34 35 31 C 0.000000 32 H 15.006308 0.000000 33 H 13.458714 4.166948 0.000000 34 H 10.008209 5.504266 6.080783 0.000000 35 H 9.851619 7.882515 6.997040 4.191178 0.000000 36 H 8.645771 6.865465 4.864495 3.963290 5.177162 37 H 6.622010 9.745326 9.771024 5.005282 7.556388 38 H 4.582952 11.781796 11.257466 6.906003 8.587866 39 H 2.675669 14.045796 13.147906 9.025612 9.915781 40 H 2.676301 13.175474 11.220954 8.449451 7.757220 41 H 4.595917 10.706278 8.914841 6.105967 5.944663 42 H 11.092453 5.195672 2.573301 4.785177 6.271878 43 H 11.396472 4.810914 3.530603 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591361 2.279788 0.000000 39 H 8.313964 4.705986 2.453821 0.000000 40 H 6.590395 6.321154 4.956553 4.303159 0.000000 41 H 4.194475 4.776245 4.296245 4.955348 2.475365 42 H 2.491822 7.491423 8.824339 10.690009 8.997397 43 H 3.227435 6.971379 8.518644 10.596879 9.608878 41 42 43 41 H 0.000000 42 H 6.657429 0.000000 43 H 7.234842 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258438 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8540796476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8199322014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000002 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2474. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2704 1724. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001357 -0.000000260 -0.000000103 2 9 -0.000000228 -0.000001660 0.000000041 3 9 -0.000001293 0.000001116 0.000000138 4 8 0.000001089 0.000000569 -0.000000109 5 1 0.000001202 0.000000802 -0.000000094 6 7 0.000000036 0.000002013 -0.000000003 7 7 0.000000826 0.000001478 -0.000000059 8 7 0.000000295 0.000001733 -0.000000055 9 7 0.000000012 -0.000000107 0.000000022 10 7 -0.000000998 -0.000001993 -0.000000015 11 6 0.000000708 0.000001654 -0.000000081 12 6 -0.000000188 0.000002096 0.000000019 13 6 0.000000273 0.000001682 -0.000000042 14 6 0.000000436 0.000000974 -0.000000042 15 6 -0.000000274 0.000000281 -0.000000022 16 6 0.000000035 -0.000000502 -0.000000002 17 6 -0.000000542 -0.000001018 0.000000052 18 6 -0.000001282 -0.000000894 0.000000120 19 6 -0.000001404 -0.000000129 0.000000153 20 6 -0.000000978 0.000000442 0.000000043 21 6 -0.000000009 0.000000566 0.000000037 22 6 0.000000419 0.000000031 -0.000000081 23 6 0.000001203 -0.000000698 -0.000000091 24 6 0.000000487 -0.000000603 -0.000000018 25 6 0.000000181 -0.000000876 -0.000000007 26 6 0.000000698 -0.000001226 -0.000000085 27 6 0.000000352 -0.000001711 -0.000000067 28 6 -0.000000410 -0.000001491 -0.000000084 29 6 -0.000000866 -0.000000980 -0.000000098 30 6 -0.000000620 -0.000000835 0.000000021 31 6 -0.000000871 -0.000001551 0.000000475 32 1 0.000001040 0.000001455 -0.000000096 33 1 -0.000000696 0.000002373 0.000000049 34 1 0.000000600 -0.000000629 -0.000000041 35 1 -0.000001670 -0.000001339 0.000000143 36 1 -0.000000410 0.000000915 0.000000026 37 1 0.000001657 -0.000001052 -0.000000147 38 1 0.000001285 -0.000001277 -0.000000083 39 1 0.000000718 -0.000001786 -0.000000012 40 1 -0.000001554 -0.000000987 0.000000142 41 1 -0.000000990 -0.000000527 0.000000092 42 1 -0.000000300 0.000001912 0.000000025 43 1 0.000000674 0.000002042 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000066 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 80 DE= -4.64D-11 DEPred=-3.74D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00256 0.00438 0.00944 0.01071 Eigenvalues --- 0.01199 0.01420 0.01510 0.01577 0.01803 Eigenvalues --- 0.01881 0.01897 0.01962 0.02029 0.02092 Eigenvalues --- 0.02099 0.02114 0.02152 0.02160 0.02190 Eigenvalues --- 0.02200 0.02212 0.02226 0.02255 0.02364 Eigenvalues --- 0.02460 0.02498 0.02552 0.02563 0.02686 Eigenvalues --- 0.02829 0.03434 0.04412 0.05338 0.05346 Eigenvalues --- 0.05551 0.05810 0.06558 0.06748 0.07230 Eigenvalues --- 0.07513 0.08374 0.09036 0.10045 0.12162 Eigenvalues --- 0.13008 0.14746 0.15763 0.15878 0.15961 Eigenvalues --- 0.15995 0.15999 0.16006 0.16032 0.16115 Eigenvalues --- 0.16628 0.17637 0.18688 0.20062 0.21037 Eigenvalues --- 0.21986 0.22173 0.22840 0.22983 0.23896 Eigenvalues --- 0.23971 0.24291 0.24368 0.24634 0.24972 Eigenvalues --- 0.25011 0.25565 0.25932 0.26163 0.27510 Eigenvalues --- 0.28912 0.29740 0.30430 0.31113 0.32395 Eigenvalues --- 0.32643 0.33261 0.34274 0.34748 0.34990 Eigenvalues --- 0.35035 0.35172 0.35237 0.35364 0.35420 Eigenvalues --- 0.35455 0.35465 0.35615 0.35698 0.35790 Eigenvalues --- 0.35993 0.36047 0.36548 0.40284 0.40890 Eigenvalues --- 0.42056 0.42553 0.44050 0.45821 0.46265 Eigenvalues --- 0.46665 0.47857 0.48429 0.48829 0.49902 Eigenvalues --- 0.50285 0.51029 0.51834 0.52446 0.53553 Eigenvalues --- 0.54859 0.56696 0.57450 0.58138 0.61325 Eigenvalues --- 0.64458 0.67136 1.28351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.02357820D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65025069D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98043 R22 2.77268 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.658945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726364 5.241506 7.313124 2 9 0 -1.081838 8.017344 3.886993 3 9 0 3.941748 9.708318 4.064361 4 8 0 3.113873 5.632903 4.849552 5 1 0 3.282410 5.418428 3.910348 6 7 0 5.207383 7.486104 0.927522 7 7 0 4.350267 6.048708 2.434475 8 7 0 4.957673 7.084104 3.062172 9 7 0 2.066910 7.504817 8.473767 10 7 0 -0.539679 9.410729 15.374281 11 6 0 4.524118 6.338796 1.157572 12 6 0 5.457642 7.928302 2.149224 13 6 0 4.960718 7.154447 4.513406 14 6 0 3.562386 6.916809 5.053800 15 6 0 2.450057 8.030582 4.955262 16 6 0 1.092122 7.559681 4.616827 17 6 0 0.152640 8.435681 4.211379 18 6 0 0.395162 9.854290 4.354368 19 6 0 1.684851 10.264492 4.333438 20 6 0 2.693147 9.394725 4.472246 21 6 0 3.119025 7.538229 6.306823 22 6 0 2.337748 6.871993 7.369000 23 6 0 1.066248 5.465730 8.879165 24 6 0 1.345649 6.720353 9.345932 25 6 0 0.942369 7.281862 10.649946 26 6 0 0.409279 6.470490 11.659499 27 6 0 0.024364 7.012866 12.874923 28 6 0 0.174938 8.386324 13.099455 29 6 0 0.713046 9.206789 12.101985 30 6 0 1.092355 8.653132 10.889279 31 6 0 -0.220186 8.952842 14.357546 32 1 0 4.145083 5.699464 0.373667 33 1 0 5.983115 8.833326 2.414257 34 1 0 0.855977 6.508052 4.712448 35 1 0 -0.443443 10.491844 4.629510 36 1 0 3.764777 8.310557 6.711817 37 1 0 0.508039 4.673795 9.356504 38 1 0 0.301019 5.402513 11.506763 39 1 0 -0.386092 6.377426 13.651213 40 1 0 0.830317 10.269988 12.278085 41 1 0 1.509446 9.282311 10.112279 42 1 0 5.360230 8.120706 4.807177 43 1 0 5.603741 6.364639 4.909609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227776 0.000000 3 F 5.951033 5.303515 0.000000 4 O 2.854393 4.920982 4.232128 0.000000 5 H 3.745860 5.079524 4.342995 0.978013 0.000000 6 N 7.611283 6.971010 4.047200 4.816582 4.108291 7 N 5.598005 5.957608 4.026930 2.744843 1.927634 8 N 5.648638 6.166600 2.987137 2.949629 2.510057 9 N 2.566250 5.587109 5.273831 4.211310 5.162873 10 N 9.354123 11.584180 12.169061 11.763942 12.726689 11 C 6.849985 6.457090 4.488013 4.014698 3.157007 12 C 6.914273 6.767020 3.022274 4.248986 3.759343 13 C 4.686023 6.135916 2.786072 2.416387 2.488807 14 C 3.358893 4.913393 2.985871 1.375244 1.905523 15 C 3.723197 3.689940 2.415293 2.490119 2.933941 16 C 3.611955 2.338421 3.611403 2.802519 3.143476 17 C 4.722307 1.343193 3.999820 4.126952 4.357740 18 C 5.639514 2.402986 3.561416 5.045464 5.311331 19 C 5.840432 3.592152 2.339939 4.874433 5.120111 20 C 5.123913 4.060814 1.350450 3.804034 4.058806 21 C 2.868289 4.871589 3.227196 2.398735 3.203646 22 C 1.742240 5.012960 4.640926 2.912960 3.868788 23 C 1.714210 6.003897 7.032097 4.523107 5.440842 24 C 2.542487 6.113501 6.600201 4.952434 5.915373 25 C 3.988994 7.097596 7.632423 6.409294 7.373626 26 C 4.704901 8.063996 8.980422 7.375077 8.331330 27 C 6.080141 9.111286 10.011860 8.709531 9.670610 28 C 6.765976 9.305111 9.877725 9.180390 10.144185 29 C 6.299482 8.492496 8.676373 8.434122 9.383829 30 C 4.982975 7.359575 7.470740 7.048874 7.997821 31 C 8.196765 10.547515 11.128436 10.608482 11.571699 32 H 7.363151 6.710941 5.452841 4.593623 3.651204 33 H 7.417546 7.262804 2.766881 4.940234 4.603653 34 H 3.020800 2.591228 4.492628 2.425444 2.778169 35 H 6.282985 2.661209 4.490346 6.025963 6.335514 36 H 3.733065 5.617408 2.999012 3.325889 4.055283 37 H 2.445815 6.604738 8.071155 5.293663 6.157291 38 H 4.432171 8.173770 9.337248 7.230745 8.160543 39 H 6.776736 9.925390 11.033257 9.501226 10.452848 40 H 7.123157 8.896132 8.801235 9.049878 9.978448 41 H 4.920409 6.860691 6.532602 6.602171 7.519106 42 H 5.270156 6.508276 2.254856 3.352176 3.524762 43 H 4.698124 6.962337 3.828427 2.595860 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173661 6.618688 6.149705 0.000000 10 N 15.666581 14.235637 13.682913 7.618655 0.000000 11 C 1.355024 1.320930 2.090683 7.805395 15.401092 12 C 1.323149 2.200119 1.340192 7.188620 14.596835 13 C 3.609626 2.432543 1.452941 4.917453 12.381590 14 C 4.478424 2.869708 2.437498 3.778674 11.382394 15 C 4.911414 3.727330 3.281425 3.578143 10.926998 16 C 5.527364 4.202524 4.193520 3.978594 11.036846 17 C 6.102118 5.145396 5.122088 4.764335 11.226772 18 C 6.364673 5.814749 5.491831 5.028341 11.068385 19 C 5.632755 5.336978 4.737336 4.990401 11.295028 20 C 4.746503 4.253750 3.529215 4.469463 11.371270 21 C 5.770687 4.327783 3.756942 2.409089 9.955459 22 C 7.078459 5.392363 5.045570 1.301664 8.877459 23 C 9.190187 7.256630 7.183296 2.307281 7.767145 24 C 9.293492 7.566180 7.257043 1.377052 6.865389 25 C 10.618737 8.979332 8.586972 2.459686 5.389609 26 C 11.799517 10.040436 9.745689 3.737173 4.831680 27 C 13.031808 11.342221 10.983291 4.876902 3.509229 28 C 13.201964 11.689296 11.194525 5.074801 2.595172 29 C 12.166694 10.801093 10.209842 4.230085 3.509819 30 C 10.841218 9.427658 8.869393 2.846591 4.832467 31 C 14.559374 13.095139 12.565345 6.476607 1.159951 32 H 2.151121 2.100238 3.131388 8.555099 16.147412 33 H 2.151080 3.228110 2.128638 7.336161 14.520415 34 H 5.849529 4.196453 4.458605 4.075220 11.137687 35 H 7.393986 6.894874 6.575812 5.477455 10.799453 36 H 6.018214 4.873850 4.030769 2.576129 9.735348 37 H 10.051898 8.035396 8.076351 3.350222 7.729806 38 H 11.846269 9.955922 9.788937 4.091102 5.632963 39 H 13.943043 12.180163 11.882045 5.839022 3.491917 40 H 12.479744 11.274126 10.588578 4.862938 3.493085 41 H 10.062846 8.801996 8.150239 2.480922 5.648368 42 H 3.934184 3.308009 2.069212 4.966806 12.171145 43 H 4.155935 2.792365 2.085199 5.149020 12.511181 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481024 2.536758 0.000000 14 C 4.054581 3.612710 1.517837 0.000000 15 C 4.646108 4.114593 2.695601 1.577174 0.000000 16 C 5.023506 5.028192 3.891137 2.589679 1.476575 17 C 5.729964 5.714277 4.985017 3.826619 2.448590 18 C 6.294958 5.848145 5.306482 4.375993 2.812397 19 C 5.792983 4.945960 4.520627 3.905258 2.441835 20 C 4.866028 3.897340 3.187855 2.689582 1.467407 21 C 5.470623 4.786117 2.599128 1.467241 1.586395 22 C 6.606540 6.172163 3.887695 2.619523 2.679753 23 C 8.505417 8.404803 6.089213 4.792677 4.887782 24 C 8.791900 8.376171 6.050659 4.834762 4.713216 25 C 10.189380 9.647168 7.336244 6.189878 5.938277 26 C 11.280059 10.865382 8.500002 7.333249 7.179517 27 C 12.569744 12.058157 9.710952 8.584683 8.345104 28 C 12.873086 12.166524 9.906637 8.852505 8.463487 29 C 11.938586 11.099692 8.935399 7.939752 7.448243 30 C 10.575409 9.796411 7.606710 6.570288 6.119108 31 C 14.268181 13.502983 11.268677 10.247584 9.817521 32 H 1.080240 3.137377 4.463146 4.870843 5.412784 33 H 3.151287 1.079552 2.875822 4.062037 4.425336 34 H 5.110876 5.455506 4.160089 2.758307 2.217690 35 H 7.347029 6.895387 6.352689 5.385867 3.812646 36 H 5.942565 4.881512 2.756787 2.175434 2.211868 37 H 9.280281 9.329269 7.031044 5.733533 5.866036 38 H 11.216816 10.978794 8.584236 7.387174 7.378840 39 H 13.423961 12.994237 10.615632 9.476124 9.294957 40 H 12.359784 11.379344 9.330437 8.420113 7.827020 41 H 9.896430 8.990653 6.912776 5.949653 5.389472 42 H 4.146554 2.666688 1.086079 2.177713 2.915331 43 H 3.904361 3.175864 1.092819 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412440 1.446276 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439585 2.728002 2.346451 1.338814 0.000000 21 C 2.639107 3.741089 4.073776 3.658362 2.644546 22 C 3.098219 4.146129 4.664305 4.598909 3.857677 23 C 4.748982 5.607452 6.339054 6.638857 6.124111 24 C 4.809697 5.543398 5.969983 6.148258 5.720213 25 C 6.041368 6.588635 6.822838 7.024645 6.759688 26 C 7.159039 7.707291 8.050791 8.348216 8.088499 27 C 8.344774 8.780538 8.989495 9.289093 9.132394 28 C 8.572022 8.888241 8.870173 9.091227 9.043616 29 C 7.673608 7.947977 7.781123 7.900219 7.884734 30 C 6.367047 6.747200 6.680862 6.776915 6.655134 31 C 9.926967 10.166178 10.062546 10.287485 10.315131 32 H 5.548458 6.176934 6.868076 6.524723 5.706262 33 H 5.513193 6.114099 6.002634 4.920016 3.921017 34 H 1.082050 2.112228 3.396746 3.865427 3.430127 35 H 3.309940 2.181274 1.088777 2.160783 3.326650 36 H 3.477914 4.394927 4.392605 3.714921 2.709149 37 H 5.579787 6.383604 7.202196 7.607363 7.135674 38 H 7.262950 7.902199 8.425196 8.775558 8.434718 39 H 9.230546 9.676627 9.956418 10.306261 10.140968 40 H 8.130756 8.300342 7.946537 7.990474 8.072629 41 H 5.774220 6.113782 5.892565 5.864338 5.764006 42 H 4.309029 5.251017 5.278470 4.281197 2.974665 43 H 4.676383 5.872925 6.294065 5.558644 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864799 3.588826 2.539555 1.475932 0.000000 26 C 6.093762 4.721078 3.028433 2.508348 1.400610 27 C 7.279620 5.973840 4.409674 3.779567 2.421903 28 C 7.451629 6.309442 5.209141 4.270241 2.794438 29 C 6.492822 5.521963 4.950438 3.765418 2.422056 30 C 5.133157 4.137127 3.768391 2.486305 1.400057 31 C 8.829814 7.727401 6.620236 5.705446 4.229659 32 H 6.295728 7.319561 9.048611 9.454131 10.879488 33 H 5.003234 6.456393 8.792685 8.603422 9.779709 34 H 2.953758 3.063555 4.300254 4.664122 5.988332 35 H 4.922236 5.323829 6.752819 6.298384 6.962048 36 H 1.085130 2.130204 4.480235 3.914013 4.953086 37 H 4.931813 3.482826 1.080097 2.211357 2.943407 38 H 6.288229 4.840322 2.737488 2.738091 2.162734 39 H 8.220302 6.865136 5.070791 4.653167 3.404470 40 H 6.953896 6.157746 5.889755 4.632817 3.404746 41 H 4.484871 3.744502 4.035255 2.679131 2.147663 42 H 2.758843 4.154229 6.486005 6.219176 7.372862 43 H 3.082748 4.119798 6.095430 6.159452 7.451252 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453871 1.435221 2.454173 3.720412 32 H 11.913048 13.228255 13.598785 12.713522 11.341137 33 H 11.051024 12.175644 12.169971 11.034725 9.786623 34 H 6.961499 8.220244 8.621694 7.868219 6.542972 35 H 8.143658 8.961527 8.749605 7.669858 6.702555 36 H 6.254980 7.325201 7.327661 6.258611 4.970954 37 H 2.922610 4.252583 5.282377 5.303558 4.304178 38 H 1.084262 2.131112 3.384627 3.872541 3.402062 39 H 2.146672 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871440 3.392186 2.144501 1.083309 42 H 8.613329 9.735876 9.783644 8.717231 7.449174 43 H 8.517903 9.746583 10.031586 9.150246 7.832386 31 32 33 34 35 31 C 0.000000 32 H 15.006296 0.000000 33 H 13.458728 4.166948 0.000000 34 H 10.008149 5.504276 6.080799 0.000000 35 H 9.851551 7.882492 6.997047 4.191178 0.000000 36 H 8.645787 6.865463 4.864496 3.963284 5.177174 37 H 6.622007 9.745329 9.771025 5.005279 7.556420 38 H 4.582953 11.781801 11.257457 6.906005 8.587906 39 H 2.675668 14.045796 13.147905 9.025592 9.915788 40 H 2.676301 13.175452 11.220981 8.449360 7.757086 41 H 4.595918 10.706257 8.914866 6.105875 5.944536 42 H 11.092477 5.195672 2.573301 4.785177 6.271880 43 H 11.396510 4.810916 3.530597 4.754020 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552184 0.000000 38 H 6.591347 2.279802 0.000000 39 H 8.313960 4.705991 2.453822 0.000000 40 H 6.590430 6.321145 4.956553 4.303159 0.000000 41 H 4.194517 4.776235 4.296244 4.955348 2.475366 42 H 2.491819 7.491417 8.824321 10.690005 8.997443 43 H 3.227436 6.971371 8.518626 10.596882 9.608943 41 42 43 41 H 0.000000 42 H 6.657475 0.000000 43 H 7.234905 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258450 0.0643670 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8548260319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8206785656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000002 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2449 2228. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001433 -0.000000157 -0.000000042 2 9 -0.000000267 -0.000001622 0.000000022 3 9 -0.000001162 0.000001064 0.000000073 4 8 0.000000957 0.000000562 -0.000000107 5 1 0.000001207 0.000000810 -0.000000081 6 7 0.000000038 0.000002067 0.000000066 7 7 0.000000724 0.000001284 0.000000063 8 7 0.000000401 0.000001649 -0.000000121 9 7 0.000000210 -0.000000069 0.000000027 10 7 -0.000001025 -0.000001879 0.000000216 11 6 0.000000915 0.000001812 -0.000000080 12 6 -0.000000332 0.000002248 -0.000000264 13 6 0.000000275 0.000001662 -0.000000029 14 6 0.000000673 0.000001262 0.000000095 15 6 -0.000000460 -0.000000061 -0.000000018 16 6 0.000000070 -0.000000537 -0.000000060 17 6 -0.000000433 -0.000001033 0.000000067 18 6 -0.000001430 -0.000000725 0.000000048 19 6 -0.000001542 -0.000000174 0.000000260 20 6 -0.000000845 0.000000344 0.000000116 21 6 -0.000000088 0.000000668 -0.000000076 22 6 0.000000366 0.000000086 -0.000000155 23 6 0.000000894 -0.000000831 -0.000000058 24 6 0.000000606 -0.000000683 -0.000000060 25 6 0.000000147 -0.000000993 -0.000000031 26 6 0.000000539 -0.000001340 0.000000132 27 6 0.000000273 -0.000001648 -0.000000081 28 6 -0.000000438 -0.000001246 0.000000186 29 6 -0.000000826 -0.000001097 0.000000055 30 6 -0.000000594 -0.000000487 0.000000155 31 6 -0.000000666 -0.000001951 -0.000000330 32 1 0.000001063 0.000001445 -0.000000009 33 1 -0.000000710 0.000002315 0.000000046 34 1 0.000000644 -0.000000575 -0.000000048 35 1 -0.000001653 -0.000001409 0.000000144 36 1 -0.000000419 0.000000842 0.000000012 37 1 0.000001653 -0.000001021 -0.000000144 38 1 0.000001200 -0.000001232 -0.000000121 39 1 0.000000676 -0.000001777 -0.000000117 40 1 -0.000001441 -0.000001043 0.000000126 41 1 -0.000000917 -0.000000549 0.000000155 42 1 -0.000000266 0.000001902 0.000000024 43 1 0.000000550 0.000002118 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000092 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 81 DE= 7.96D-11 DEPred=-3.66D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00155 0.00213 0.00284 0.00999 0.01070 Eigenvalues --- 0.01218 0.01472 0.01499 0.01582 0.01803 Eigenvalues --- 0.01880 0.01897 0.01982 0.02034 0.02098 Eigenvalues --- 0.02101 0.02151 0.02157 0.02167 0.02190 Eigenvalues --- 0.02204 0.02212 0.02233 0.02263 0.02383 Eigenvalues --- 0.02455 0.02486 0.02546 0.02571 0.02694 Eigenvalues --- 0.02806 0.03427 0.05022 0.05299 0.05367 Eigenvalues --- 0.05568 0.05883 0.06565 0.06870 0.07259 Eigenvalues --- 0.07624 0.08387 0.09089 0.10057 0.12140 Eigenvalues --- 0.13006 0.15035 0.15819 0.15900 0.15964 Eigenvalues --- 0.15997 0.16001 0.16009 0.16034 0.16119 Eigenvalues --- 0.16642 0.17712 0.18722 0.19923 0.21016 Eigenvalues --- 0.22003 0.22327 0.22844 0.22978 0.23888 Eigenvalues --- 0.24000 0.24281 0.24584 0.24665 0.25001 Eigenvalues --- 0.25023 0.25571 0.25965 0.26239 0.27745 Eigenvalues --- 0.28760 0.30090 0.30659 0.31046 0.32351 Eigenvalues --- 0.32500 0.33280 0.34402 0.34781 0.34986 Eigenvalues --- 0.35082 0.35171 0.35245 0.35361 0.35416 Eigenvalues --- 0.35454 0.35476 0.35612 0.35687 0.35791 Eigenvalues --- 0.35992 0.36049 0.36445 0.40588 0.41249 Eigenvalues --- 0.42112 0.42550 0.44090 0.45820 0.46572 Eigenvalues --- 0.46679 0.47872 0.48638 0.48875 0.49887 Eigenvalues --- 0.50901 0.51114 0.51836 0.52505 0.53573 Eigenvalues --- 0.54911 0.56735 0.57453 0.58215 0.61290 Eigenvalues --- 0.64478 0.67086 1.28470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.64876343D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44377 0.55623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98043 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00163 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.454951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726337 5.241521 7.313113 2 9 0 -1.081842 8.017320 3.886965 3 9 0 3.941731 9.708322 4.064347 4 8 0 3.113879 5.632906 4.849558 5 1 0 3.282426 5.418426 3.910357 6 7 0 5.207394 7.486101 0.927530 7 7 0 4.350292 6.048701 2.434488 8 7 0 4.957682 7.084109 3.062182 9 7 0 2.066903 7.504823 8.473767 10 7 0 -0.539640 9.410718 15.374302 11 6 0 4.524145 6.338784 1.157584 12 6 0 5.457642 7.928309 2.149230 13 6 0 4.960717 7.154461 4.513415 14 6 0 3.562384 6.916817 5.053802 15 6 0 2.450048 8.030581 4.955251 16 6 0 1.092117 7.559670 4.616808 17 6 0 0.152631 8.435665 4.211357 18 6 0 0.395144 9.854276 4.354349 19 6 0 1.684831 10.264484 4.333423 20 6 0 2.693132 9.394724 4.472233 21 6 0 3.119010 7.538239 6.306819 22 6 0 2.337733 6.872003 7.368996 23 6 0 1.066224 5.465742 8.879156 24 6 0 1.345638 6.720360 9.345930 25 6 0 0.942368 7.281864 10.649948 26 6 0 0.409252 6.470495 11.659490 27 6 0 0.024348 7.012867 12.874919 28 6 0 0.174957 8.386319 13.099468 29 6 0 0.713091 9.206781 12.102009 30 6 0 1.092389 8.653128 10.889298 31 6 0 -0.220155 8.952833 14.357564 32 1 0 4.145121 5.699442 0.373682 33 1 0 5.983102 8.833341 2.414261 34 1 0 0.855979 6.508040 4.712426 35 1 0 -0.443466 10.491824 4.629489 36 1 0 3.764754 8.310574 6.711814 37 1 0 0.508011 4.673809 9.356492 38 1 0 0.300963 5.402523 11.506741 39 1 0 -0.386129 6.377429 13.651200 40 1 0 0.830390 10.269975 12.278121 41 1 0 1.509499 9.282305 10.112307 42 1 0 5.360220 8.120725 4.807183 43 1 0 5.603744 6.364660 4.909627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227755 0.000000 3 F 5.951031 5.303512 0.000000 4 O 2.854393 4.920985 4.232128 0.000000 5 H 3.745860 5.079531 4.342995 0.978013 0.000000 6 N 7.611279 6.971007 4.047195 4.816579 4.108288 7 N 5.598006 5.957620 4.026933 2.744844 1.927634 8 N 5.648641 6.166604 2.987137 2.949629 2.510056 9 N 2.566250 5.587128 5.273839 4.211309 5.162873 10 N 9.354123 11.584233 12.169073 11.763941 12.726690 11 C 6.849983 6.457096 4.488013 4.014696 3.157005 12 C 6.914272 6.767015 3.022268 4.248984 3.759341 13 C 4.686029 6.135918 2.786073 2.416388 2.488807 14 C 3.358895 4.913395 2.985871 1.375245 1.905523 15 C 3.723188 3.689940 2.415294 2.490117 2.933941 16 C 3.611941 2.338421 3.611401 2.802519 3.143478 17 C 4.722287 1.343193 3.999818 4.126953 4.357746 18 C 5.639493 2.402986 3.561416 5.045465 5.311336 19 C 5.840414 3.592151 2.339940 4.874432 5.120115 20 C 5.123904 4.060814 1.350450 3.804034 4.058808 21 C 2.868289 4.871588 3.227199 2.398735 3.203646 22 C 1.742240 5.012961 4.640929 2.912959 3.868788 23 C 1.714210 6.003891 7.032099 4.523107 5.440842 24 C 2.542487 6.113515 6.600208 4.952433 5.915373 25 C 3.988994 7.097623 7.632432 6.409294 7.373626 26 C 4.704900 8.064005 8.980431 7.375076 8.331330 27 C 6.080141 9.111306 10.011870 8.709530 9.670610 28 C 6.765976 9.305155 9.877737 9.180390 10.144186 29 C 6.299482 8.492558 8.676386 8.434122 9.383831 30 C 4.982976 7.359633 7.470752 7.048873 7.997823 31 C 8.196765 10.547565 11.128449 10.608481 11.571700 32 H 7.363146 6.710950 5.452842 4.593621 3.651202 33 H 7.417545 7.262794 2.766870 4.940232 4.603650 34 H 3.020789 2.591229 4.492625 2.425443 2.778168 35 H 6.282959 2.661210 4.490347 6.025962 6.335518 36 H 3.733068 5.617407 2.999017 3.325889 4.055283 37 H 2.445815 6.604728 8.071156 5.293664 6.157291 38 H 4.432170 8.173757 9.337255 7.230744 8.160542 39 H 6.776735 9.925399 11.033266 9.501224 10.452847 40 H 7.123158 8.896212 8.801249 9.049878 9.978452 41 H 4.920411 6.860766 6.532615 6.602172 7.519110 42 H 5.270163 6.508276 2.254857 3.352176 3.524762 43 H 4.698135 6.962340 3.828428 2.595861 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618689 6.149704 0.000000 10 N 15.666581 14.235638 13.682908 7.618654 0.000000 11 C 1.355024 1.320930 2.090683 7.805397 15.401096 12 C 1.323149 2.200119 1.340192 7.188617 14.596830 13 C 3.609627 2.432543 1.452941 4.917448 12.381578 14 C 4.478422 2.869709 2.437498 3.778674 11.382393 15 C 4.911410 3.727334 3.281425 3.578153 10.927015 16 C 5.527358 4.202529 4.193521 3.978612 11.036879 17 C 6.102116 5.145407 5.122092 4.764351 11.226812 18 C 6.364675 5.814763 5.491838 5.028351 11.068421 19 C 5.632759 5.336990 4.737341 4.990407 11.295052 20 C 4.746501 4.253758 3.529218 4.469470 11.371288 21 C 5.770686 4.327786 3.756943 2.409089 9.955458 22 C 7.078457 5.392364 5.045570 1.301664 8.877459 23 C 9.190185 7.256631 7.183297 2.307282 7.767146 24 C 9.293491 7.566182 7.257043 1.377053 6.865389 25 C 10.618736 8.979333 8.586970 2.459686 5.389609 26 C 11.799516 10.040437 9.745689 3.737174 4.831680 27 C 13.031807 11.342222 10.983291 4.876903 3.509229 28 C 13.201965 11.689297 11.194522 5.074801 2.595171 29 C 12.166695 10.801096 10.209837 4.230084 3.509819 30 C 10.841219 9.427660 8.869389 2.846589 4.832466 31 C 14.559375 13.095141 12.565341 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555102 16.147419 33 H 2.151080 3.228110 2.128638 7.336156 14.520406 34 H 5.849517 4.196453 4.458602 4.075242 11.137724 35 H 7.393990 6.894889 6.575818 5.477464 10.799493 36 H 6.018214 4.873853 4.030770 2.576124 9.735339 37 H 10.051895 8.035397 8.076352 3.350222 7.729807 38 H 11.846268 9.955923 9.788940 4.091105 5.632963 39 H 13.943042 12.180163 11.882046 5.839023 3.491918 40 H 12.479745 11.274129 10.588571 4.862936 3.493085 41 H 10.062847 8.802000 8.150233 2.480918 5.648368 42 H 3.934185 3.308009 2.069213 4.966801 12.171131 43 H 4.155937 2.792362 2.085199 5.149010 12.511157 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612708 1.517837 0.000000 15 C 4.646109 4.114588 2.695601 1.577172 0.000000 16 C 5.023506 5.028185 3.891137 2.589680 1.476576 17 C 5.729971 5.714273 4.985019 3.826620 2.448590 18 C 6.294969 5.848144 5.306483 4.375992 2.812397 19 C 5.792994 4.945959 4.520627 3.905256 2.441834 20 C 4.866033 3.897336 3.187855 2.689581 1.467407 21 C 5.470623 4.786115 2.599128 1.467242 1.586395 22 C 6.606539 6.172161 3.887695 2.619523 2.679755 23 C 8.505416 8.404802 6.089215 4.792679 4.887781 24 C 8.791901 8.376169 6.050656 4.834762 4.713223 25 C 10.189382 9.647165 7.336239 6.189878 5.938287 26 C 11.280059 10.865381 8.500002 7.333250 7.179523 27 C 12.569745 12.058155 9.710949 8.584683 8.345113 28 C 12.873089 12.166521 9.906627 8.852504 8.463502 29 C 11.938592 11.099687 8.935385 7.939750 7.448263 30 C 10.575414 9.796406 7.606697 6.570286 6.119127 31 C 14.268185 13.502979 11.268666 10.247582 9.817537 32 H 1.080240 3.137377 4.463146 4.870842 5.412786 33 H 3.151287 1.079551 2.875823 4.062034 4.425327 34 H 5.110870 5.455496 4.160089 2.758308 2.217690 35 H 7.347042 6.895387 6.352689 5.385866 3.812645 36 H 5.942567 4.881512 2.756788 2.175434 2.211868 37 H 9.280279 9.329268 7.031047 5.733535 5.866034 38 H 11.216814 10.978795 8.584242 7.387177 7.378840 39 H 13.423961 12.994237 10.615632 9.476125 9.294963 40 H 12.359791 11.379336 9.330418 8.420110 7.827044 41 H 9.896437 8.990646 6.912757 5.949650 5.389497 42 H 4.146554 2.666688 1.086079 2.177713 2.915330 43 H 3.904361 3.175868 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728002 2.346451 1.338813 0.000000 21 C 2.639108 3.741088 4.073772 3.658357 2.644545 22 C 3.098223 4.146130 4.664301 4.598904 3.857677 23 C 4.748981 5.607445 6.339042 6.638847 6.124108 24 C 4.809710 5.543408 5.969988 6.148260 5.720218 25 C 6.041389 6.588656 6.822853 7.024654 6.759698 26 C 7.159049 7.707298 8.050793 8.348216 8.088504 27 C 8.344790 8.780553 8.989505 9.289099 9.132403 28 C 8.572050 8.888276 8.870202 9.091246 9.043631 29 C 7.673648 7.948026 7.781168 7.900249 7.884755 30 C 6.367085 6.747246 6.680903 6.776942 6.655153 31 C 9.926998 10.166216 10.062579 10.287507 10.315148 32 H 5.548459 6.176944 6.868091 6.524736 5.706268 33 H 5.513182 6.114089 6.002627 4.920009 3.921008 34 H 1.082050 2.112228 3.396746 3.865425 3.430127 35 H 3.309940 2.181275 1.088777 2.160784 3.326650 36 H 3.477915 4.394925 4.392600 3.714914 2.709147 37 H 5.579784 6.383594 7.202181 7.607350 7.135670 38 H 7.262947 7.902189 8.425182 8.775549 8.434717 39 H 9.230555 9.676633 9.956419 10.306262 10.140974 40 H 8.130804 8.300406 7.946598 7.990515 8.072655 41 H 5.774269 6.113845 5.892624 5.864377 5.764031 42 H 4.309029 5.251017 5.278470 4.281196 2.974664 43 H 4.676384 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864799 3.588826 2.539556 1.475932 0.000000 26 C 6.093764 4.721079 3.028432 2.508348 1.400610 27 C 7.279621 5.973841 4.409673 3.779567 2.421903 28 C 7.451628 6.309442 5.209141 4.270241 2.794438 29 C 6.492819 5.521962 4.950440 3.765419 2.422056 30 C 5.133155 4.137126 3.768393 2.486305 1.400057 31 C 8.829812 7.727401 6.620236 5.705446 4.229658 32 H 6.295728 7.319561 9.048608 9.454132 10.879491 33 H 5.003231 6.456390 8.792684 8.603418 9.779705 34 H 2.953762 3.063564 4.300259 4.664140 5.988358 35 H 4.922229 5.323821 6.752802 6.298385 6.962062 36 H 1.085130 2.130203 4.480235 3.914010 4.953081 37 H 4.931813 3.482826 1.080097 2.211357 2.943407 38 H 6.288232 4.840324 2.737485 2.738092 2.162734 39 H 8.220304 6.865137 5.070789 4.653167 3.404470 40 H 6.953892 6.157744 5.889757 4.632817 3.404746 41 H 4.484866 3.744500 4.035258 2.679132 2.147664 42 H 2.758844 4.154230 6.486009 6.219174 7.372856 43 H 3.082747 4.119796 6.095433 6.159445 7.451239 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913048 13.228257 13.598791 12.713532 11.341146 33 H 11.051023 12.175641 12.169964 11.034715 9.786613 34 H 6.961514 8.220264 8.621728 7.868262 6.543014 35 H 8.143656 8.961535 8.749637 7.669910 6.702601 36 H 6.254981 7.325199 7.327653 6.258597 4.970941 37 H 2.922608 4.252582 5.282378 5.303561 4.304181 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871440 3.392186 2.144501 1.083309 42 H 8.613330 9.735874 9.783633 8.717213 7.449158 43 H 8.517898 9.746573 10.031566 9.150218 7.832360 31 32 33 34 35 31 C 0.000000 32 H 15.006303 0.000000 33 H 13.458720 4.166948 0.000000 34 H 10.008184 5.504270 6.080788 0.000000 35 H 9.851589 7.882509 6.997041 4.191178 0.000000 36 H 8.645779 6.865464 4.864495 3.963288 5.177166 37 H 6.622008 9.745326 9.771024 5.005280 7.556399 38 H 4.582953 11.781796 11.257461 6.906007 8.587885 39 H 2.675669 14.045795 13.147905 9.025606 9.915785 40 H 2.676301 13.175465 11.220967 8.449412 7.757158 41 H 4.595918 10.706270 8.914853 6.105927 5.944603 42 H 11.092464 5.195672 2.573301 4.785177 6.271878 43 H 11.396488 4.810914 3.530602 4.754020 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591354 2.279795 0.000000 39 H 8.313962 4.705988 2.453821 0.000000 40 H 6.590412 6.321149 4.956553 4.303159 0.000000 41 H 4.194495 4.776240 4.296245 4.955348 2.475366 42 H 2.491821 7.491421 8.824329 10.690007 8.997420 43 H 3.227435 6.971376 8.518633 10.596878 9.608907 41 42 43 41 H 0.000000 42 H 6.657451 0.000000 43 H 7.234871 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258444 0.0643668 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8544276700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8202802137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000003 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 3230 3104. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001329 -0.000000274 -0.000000125 2 9 -0.000000190 -0.000001660 0.000000036 3 9 -0.000001278 0.000001114 0.000000148 4 8 0.000001072 0.000000521 -0.000000093 5 1 0.000001203 0.000000810 -0.000000103 6 7 0.000000068 0.000002043 0.000000007 7 7 0.000000845 0.000001488 -0.000000015 8 7 0.000000302 0.000001746 -0.000000118 9 7 0.000000033 -0.000000143 0.000000055 10 7 -0.000001013 -0.000001945 0.000000099 11 6 0.000000725 0.000001626 -0.000000078 12 6 -0.000000249 0.000002094 0.000000049 13 6 0.000000283 0.000001653 -0.000000093 14 6 0.000000502 0.000001044 -0.000000024 15 6 -0.000000284 0.000000231 -0.000000023 16 6 -0.000000027 -0.000000491 -0.000000033 17 6 -0.000000554 -0.000000985 0.000000053 18 6 -0.000001264 -0.000000919 0.000000124 19 6 -0.000001391 -0.000000184 0.000000168 20 6 -0.000001023 0.000000524 0.000000021 21 6 -0.000000016 0.000000561 0.000000047 22 6 0.000000402 0.000000052 -0.000000032 23 6 0.000001173 -0.000000705 -0.000000086 24 6 0.000000530 -0.000000563 -0.000000079 25 6 0.000000182 -0.000000869 -0.000000034 26 6 0.000000631 -0.000001219 -0.000000047 27 6 0.000000319 -0.000001538 -0.000000017 28 6 -0.000000435 -0.000001450 0.000000038 29 6 -0.000000882 -0.000001073 0.000000045 30 6 -0.000000594 -0.000000809 0.000000054 31 6 -0.000000763 -0.000001729 0.000000080 32 1 0.000001046 0.000001444 -0.000000098 33 1 -0.000000705 0.000002359 0.000000039 34 1 0.000000605 -0.000000655 -0.000000038 35 1 -0.000001674 -0.000001340 0.000000135 36 1 -0.000000413 0.000000927 0.000000020 37 1 0.000001657 -0.000001053 -0.000000148 38 1 0.000001251 -0.000001290 -0.000000105 39 1 0.000000703 -0.000001773 -0.000000059 40 1 -0.000001510 -0.000001013 0.000000142 41 1 -0.000000957 -0.000000536 0.000000102 42 1 -0.000000295 0.000001925 0.000000035 43 1 0.000000657 0.000002053 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000020 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 82 DE= -2.32D-11 DEPred=-4.45D-11 R= 5.21D-01 Trust test= 5.21D-01 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00163 0.00260 0.00348 0.00976 0.01069 Eigenvalues --- 0.01209 0.01442 0.01511 0.01577 0.01803 Eigenvalues --- 0.01882 0.01897 0.01977 0.02032 0.02098 Eigenvalues --- 0.02100 0.02139 0.02152 0.02160 0.02190 Eigenvalues --- 0.02201 0.02212 0.02228 0.02256 0.02375 Eigenvalues --- 0.02458 0.02497 0.02556 0.02567 0.02689 Eigenvalues --- 0.02837 0.03434 0.04659 0.05339 0.05350 Eigenvalues --- 0.05538 0.05828 0.06563 0.06801 0.07253 Eigenvalues --- 0.07540 0.08388 0.09062 0.10014 0.12168 Eigenvalues --- 0.13016 0.14842 0.15791 0.15880 0.15963 Eigenvalues --- 0.15996 0.15999 0.16006 0.16033 0.16113 Eigenvalues --- 0.16629 0.17654 0.18715 0.19950 0.21035 Eigenvalues --- 0.21996 0.22216 0.22859 0.22983 0.23900 Eigenvalues --- 0.23991 0.24290 0.24444 0.24632 0.24987 Eigenvalues --- 0.25014 0.25581 0.25958 0.26193 0.27559 Eigenvalues --- 0.28878 0.29880 0.30453 0.31107 0.32391 Eigenvalues --- 0.32683 0.33267 0.34326 0.34759 0.34987 Eigenvalues --- 0.35048 0.35173 0.35238 0.35364 0.35419 Eigenvalues --- 0.35461 0.35466 0.35612 0.35704 0.35790 Eigenvalues --- 0.35993 0.36047 0.36575 0.40388 0.40995 Eigenvalues --- 0.42069 0.42553 0.44125 0.45823 0.46383 Eigenvalues --- 0.46669 0.47860 0.48588 0.48838 0.49919 Eigenvalues --- 0.50418 0.50982 0.51784 0.52444 0.53567 Eigenvalues --- 0.54774 0.56727 0.57442 0.58131 0.61303 Eigenvalues --- 0.64477 0.67297 1.28424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.40356713D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63166748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00831 -0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 0.00000 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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=-4.061879D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726335 5.241522 7.313113 2 9 0 -1.081842 8.017318 3.886958 3 9 0 3.941730 9.708322 4.064347 4 8 0 3.113880 5.632907 4.849560 5 1 0 3.282426 5.418427 3.910358 6 7 0 5.207397 7.486100 0.927532 7 7 0 4.350291 6.048702 2.434489 8 7 0 4.957683 7.084109 3.062183 9 7 0 2.066901 7.504824 8.473767 10 7 0 -0.539635 9.410715 15.374306 11 6 0 4.524146 6.338784 1.157586 12 6 0 5.457645 7.928309 2.149232 13 6 0 4.960717 7.154462 4.513417 14 6 0 3.562383 6.916818 5.053803 15 6 0 2.450047 8.030581 4.955249 16 6 0 1.092117 7.559670 4.616805 17 6 0 0.152631 8.435663 4.211352 18 6 0 0.395143 9.854275 4.354342 19 6 0 1.684829 10.264483 4.333418 20 6 0 2.693130 9.394724 4.472230 21 6 0 3.119008 7.538241 6.306819 22 6 0 2.337730 6.872004 7.368996 23 6 0 1.066222 5.465744 8.879156 24 6 0 1.345636 6.720361 9.345930 25 6 0 0.942368 7.281865 10.649949 26 6 0 0.409251 6.470495 11.659490 27 6 0 0.024348 7.012866 12.874920 28 6 0 0.174960 8.386317 13.099470 29 6 0 0.713094 9.206780 12.102012 30 6 0 1.092391 8.653128 10.889300 31 6 0 -0.220151 8.952831 14.357567 32 1 0 4.145121 5.699443 0.373684 33 1 0 5.983106 8.833339 2.414262 34 1 0 0.855979 6.508039 4.712425 35 1 0 -0.443468 10.491823 4.629479 36 1 0 3.764751 8.310577 6.711813 37 1 0 0.508010 4.673810 9.356492 38 1 0 0.300961 5.402523 11.506740 39 1 0 -0.386129 6.377428 13.651200 40 1 0 0.830394 10.269974 12.278126 41 1 0 1.509501 9.282305 10.112310 42 1 0 5.360220 8.120727 4.807184 43 1 0 5.603743 6.364662 4.909630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227756 0.000000 3 F 5.951030 5.303512 0.000000 4 O 2.854392 4.920985 4.232128 0.000000 5 H 3.745858 5.079529 4.342994 0.978013 0.000000 6 N 7.611279 6.971006 4.047195 4.816580 4.108289 7 N 5.598004 5.957615 4.026931 2.744843 1.927634 8 N 5.648640 6.166603 2.987137 2.949629 2.510057 9 N 2.566250 5.587132 5.273839 4.211308 5.162873 10 N 9.354123 11.584244 12.169075 11.763940 12.726689 11 C 6.849982 6.457093 4.488012 4.014696 3.157006 12 C 6.914272 6.767015 3.022269 4.248985 3.759342 13 C 4.686029 6.135918 2.786072 2.416388 2.488807 14 C 3.358894 4.913395 2.985870 1.375245 1.905523 15 C 3.723188 3.689940 2.415294 2.490117 2.933940 16 C 3.611941 2.338421 3.611401 2.802519 3.143477 17 C 4.722288 1.343193 3.999818 4.126953 4.357744 18 C 5.639493 2.402986 3.561416 5.045465 5.311335 19 C 5.840415 3.592151 2.339940 4.874432 5.120113 20 C 5.123904 4.060813 1.350450 3.804034 4.058807 21 C 2.868289 4.871589 3.227198 2.398735 3.203645 22 C 1.742240 5.012963 4.640929 2.912958 3.868787 23 C 1.714210 6.003894 7.032098 4.523106 5.440841 24 C 2.542487 6.113519 6.600208 4.952432 5.915372 25 C 3.988994 7.097630 7.632433 6.409293 7.373626 26 C 4.704900 8.064011 8.980431 7.375074 8.331328 27 C 6.080141 9.111313 10.011871 8.709529 9.670608 28 C 6.765976 9.305164 9.877738 9.180389 10.144185 29 C 6.299483 8.492569 8.676387 8.434121 9.383831 30 C 4.982976 7.359642 7.470753 7.048873 7.997823 31 C 8.196765 10.547575 11.128451 10.608480 11.571699 32 H 7.363144 6.710945 5.452841 4.593621 3.651203 33 H 7.417546 7.262796 2.766873 4.940233 4.603651 34 H 3.020788 2.591229 4.492625 2.425444 2.778167 35 H 6.282960 2.661209 4.490347 6.025962 6.335517 36 H 3.733068 5.617407 2.999015 3.325889 4.055283 37 H 2.445815 6.604731 8.071156 5.293662 6.157289 38 H 4.432169 8.173761 9.337255 7.230743 8.160540 39 H 6.776735 9.925405 11.033267 9.501223 10.452845 40 H 7.123158 8.896224 8.801252 9.049878 9.978452 41 H 4.920411 6.860776 6.532617 6.602172 7.519110 42 H 5.270163 6.508277 2.254857 3.352176 3.524762 43 H 4.698134 6.962339 3.828427 2.595860 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173661 6.618688 6.149704 0.000000 10 N 15.666582 14.235637 13.682908 7.618654 0.000000 11 C 1.355024 1.320930 2.090683 7.805396 15.401097 12 C 1.323149 2.200119 1.340192 7.188618 14.596831 13 C 3.609627 2.432543 1.452941 4.917448 12.381577 14 C 4.478422 2.869708 2.437498 3.778673 11.382393 15 C 4.911410 3.727332 3.281424 3.578155 10.927018 16 C 5.527358 4.202526 4.193520 3.978614 11.036884 17 C 6.102115 5.145403 5.122090 4.764355 11.226821 18 C 6.364674 5.814758 5.491836 5.028355 11.068431 19 C 5.632758 5.336987 4.737340 4.990410 11.295060 20 C 4.746501 4.253755 3.529217 4.469472 11.371292 21 C 5.770686 4.327785 3.756943 2.409089 9.955458 22 C 7.078457 5.392363 5.045570 1.301664 8.877459 23 C 9.190185 7.256630 7.183296 2.307282 7.767145 24 C 9.293491 7.566181 7.257043 1.377053 6.865389 25 C 10.618737 8.979332 8.586970 2.459686 5.389609 26 C 11.799516 10.040436 9.745688 3.737174 4.831680 27 C 13.031808 11.342221 10.983290 4.876903 3.509229 28 C 13.201966 11.689296 11.194522 5.074801 2.595171 29 C 12.166696 10.801095 10.209837 4.230084 3.509819 30 C 10.841220 9.427660 8.869389 2.846589 4.832466 31 C 14.559376 13.095140 12.565340 6.476607 1.159951 32 H 2.151121 2.100237 3.131387 8.555101 16.147419 33 H 2.151080 3.228110 2.128638 7.336158 14.520408 34 H 5.849518 4.196451 4.458602 4.075244 11.137728 35 H 7.393988 6.894884 6.575816 5.477469 10.799507 36 H 6.018214 4.873852 4.030770 2.576123 9.735339 37 H 10.051894 8.035395 8.076352 3.350222 7.729807 38 H 11.846268 9.955921 9.788939 4.091105 5.632963 39 H 13.943042 12.180161 11.882045 5.839023 3.491918 40 H 12.479747 11.274129 10.588571 4.862936 3.493085 41 H 10.062849 8.802000 8.150233 2.480918 5.648367 42 H 3.934185 3.308009 2.069213 4.966801 12.171130 43 H 4.155937 2.792363 2.085200 5.149009 12.511154 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612708 1.517837 0.000000 15 C 4.646107 4.114588 2.695601 1.577172 0.000000 16 C 5.023503 5.028185 3.891138 2.589680 1.476576 17 C 5.729968 5.714273 4.985019 3.826620 2.448590 18 C 6.294965 5.848143 5.306483 4.375992 2.812397 19 C 5.792991 4.945959 4.520627 3.905256 2.441834 20 C 4.866031 3.897337 3.187855 2.689581 1.467407 21 C 5.470623 4.786116 2.599129 1.467242 1.586395 22 C 6.606539 6.172161 3.887695 2.619523 2.679755 23 C 8.505415 8.404802 6.089215 4.792678 4.887781 24 C 8.791900 8.376169 6.050656 4.834762 4.713224 25 C 10.189381 9.647165 7.336238 6.189878 5.938289 26 C 11.280058 10.865381 8.500001 7.333250 7.179524 27 C 12.569745 12.058156 9.710948 8.584683 8.345115 28 C 12.873089 12.166522 9.906627 8.852504 8.463504 29 C 11.938592 11.099688 8.935384 7.939750 7.448266 30 C 10.575415 9.796407 7.606696 6.570286 6.119130 31 C 14.268185 13.502979 11.268665 10.247582 9.817540 32 H 1.080240 3.137377 4.463146 4.870842 5.412783 33 H 3.151287 1.079551 2.875823 4.062035 4.425329 34 H 5.110869 5.455497 4.160089 2.758308 2.217690 35 H 7.347038 6.895387 6.352689 5.385866 3.812646 36 H 5.942566 4.881513 2.756789 2.175434 2.211868 37 H 9.280278 9.329268 7.031046 5.733534 5.866034 38 H 11.216812 10.978795 8.584241 7.387176 7.378841 39 H 13.423960 12.994237 10.615631 9.476124 9.294965 40 H 12.359792 11.379338 9.330417 8.420110 7.827048 41 H 9.896438 8.990648 6.912757 5.949651 5.389500 42 H 4.146554 2.666688 1.086079 2.177713 2.915331 43 H 3.904361 3.175867 1.092818 2.119625 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728002 2.346451 1.338813 0.000000 21 C 2.639109 3.741088 4.073772 3.658357 2.644545 22 C 3.098224 4.146131 4.664303 4.598905 3.857677 23 C 4.748982 5.607448 6.339045 6.638849 6.124109 24 C 4.809713 5.543412 5.969992 6.148263 5.720219 25 C 6.041392 6.588662 6.822860 7.024658 6.759700 26 C 7.159052 7.707302 8.050798 8.348221 8.088506 27 C 8.344793 8.780559 8.989512 9.289105 9.132405 28 C 8.572055 8.888284 8.870211 9.091253 9.043635 29 C 7.673653 7.948035 7.781178 7.900257 7.884760 30 C 6.367091 6.747254 6.680912 6.776949 6.655157 31 C 9.927003 10.166224 10.062589 10.287514 10.315152 32 H 5.548456 6.176939 6.868086 6.524732 5.706265 33 H 5.513185 6.114091 6.002629 4.920011 3.921010 34 H 1.082050 2.112228 3.396746 3.865426 3.430127 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477915 4.394925 4.392600 3.714914 2.709147 37 H 5.579785 6.383596 7.202184 7.607352 7.135671 38 H 7.262948 7.902192 8.425186 8.775552 8.434718 39 H 9.230558 9.676639 9.956426 10.306267 10.140976 40 H 8.130811 8.300416 7.946609 7.990524 8.072661 41 H 5.774275 6.113854 5.892634 5.864385 5.764036 42 H 4.309029 5.251017 5.278470 4.281196 2.974665 43 H 4.676383 5.872926 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864799 3.588826 2.539555 1.475932 0.000000 26 C 6.093764 4.721079 3.028431 2.508348 1.400610 27 C 7.279621 5.973841 4.409673 3.779567 2.421903 28 C 7.451628 6.309442 5.209141 4.270241 2.794438 29 C 6.492819 5.521962 4.950440 3.765419 2.422056 30 C 5.133155 4.137126 3.768393 2.486305 1.400057 31 C 8.829813 7.727401 6.620236 5.705446 4.229658 32 H 6.295727 7.319560 9.048607 9.454131 10.879490 33 H 5.003232 6.456391 8.792684 8.603419 9.779706 34 H 2.953762 3.063564 4.300259 4.664142 5.988360 35 H 4.922230 5.323824 6.752806 6.298391 6.962071 36 H 1.085130 2.130203 4.480235 3.914010 4.953080 37 H 4.931813 3.482826 1.080097 2.211357 2.943407 38 H 6.288232 4.840324 2.737484 2.738091 2.162734 39 H 8.220304 6.865137 5.070788 4.653167 3.404470 40 H 6.953892 6.157744 5.889757 4.632817 3.404746 41 H 4.484867 3.744500 4.035258 2.679132 2.147663 42 H 2.758845 4.154230 6.486008 6.219173 7.372856 43 H 3.082748 4.119796 6.095431 6.159444 7.451237 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913047 13.228256 13.598791 12.713532 11.341146 33 H 11.051024 12.175642 12.169965 11.034717 9.786615 34 H 6.961515 8.220266 8.621731 7.868267 6.543018 35 H 8.143664 8.961544 8.749649 7.669923 6.702613 36 H 6.254981 7.325199 7.327653 6.258596 4.970940 37 H 2.922607 4.252581 5.282378 5.303561 4.304181 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871440 3.392186 2.144501 1.083309 42 H 8.613330 9.735873 9.783632 8.717213 7.449157 43 H 8.517897 9.746571 10.031563 9.150215 7.832358 31 32 33 34 35 31 C 0.000000 32 H 15.006303 0.000000 33 H 13.458722 4.166948 0.000000 34 H 10.008188 5.504267 6.080790 0.000000 35 H 9.851602 7.882503 6.997043 4.191179 0.000000 36 H 8.645778 6.865463 4.864496 3.963288 5.177167 37 H 6.622008 9.745324 9.771024 5.005281 7.556404 38 H 4.582953 11.781794 11.257461 6.906007 8.587891 39 H 2.675669 14.045794 13.147906 9.025608 9.915795 40 H 2.676301 13.175466 11.220969 8.449417 7.757173 41 H 4.595918 10.706271 8.914855 6.105932 5.944616 42 H 11.092463 5.195672 2.573301 4.785178 6.271879 43 H 11.396485 4.810915 3.530601 4.754020 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591354 2.279794 0.000000 39 H 8.313961 4.705987 2.453821 0.000000 40 H 6.590411 6.321149 4.956553 4.303159 0.000000 41 H 4.194494 4.776241 4.296245 4.955348 2.475366 42 H 2.491822 7.491420 8.824329 10.690006 8.997419 43 H 3.227436 6.971374 8.518631 10.596876 9.608905 41 42 43 41 H 0.000000 42 H 6.657451 0.000000 43 H 7.234869 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258443 0.0643668 0.0619600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8543528885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8202054338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2497 1745. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001299 -0.000000277 -0.000000121 2 9 -0.000000261 -0.000001658 0.000000062 3 9 -0.000001183 0.000001145 0.000000033 4 8 0.000001073 0.000000617 -0.000000120 5 1 0.000001215 0.000000792 -0.000000107 6 7 -0.000000041 0.000002084 -0.000000041 7 7 0.000000996 0.000001374 -0.000000070 8 7 0.000000283 0.000001752 -0.000000020 9 7 0.000000086 -0.000000159 0.000000037 10 7 -0.000001050 -0.000001937 0.000000041 11 6 0.000000715 0.000001623 -0.000000068 12 6 -0.000000269 0.000002133 0.000000026 13 6 0.000000245 0.000001679 -0.000000040 14 6 0.000000418 0.000000985 -0.000000065 15 6 -0.000000272 0.000000133 0.000000035 16 6 0.000000034 -0.000000500 -0.000000046 17 6 -0.000000479 -0.000001000 0.000000030 18 6 -0.000001271 -0.000000794 0.000000160 19 6 -0.000001602 -0.000000150 0.000000179 20 6 -0.000000988 0.000000427 0.000000108 21 6 0.000000021 0.000000581 -0.000000026 22 6 0.000000440 0.000000082 -0.000000024 23 6 0.000001171 -0.000000728 -0.000000085 24 6 0.000000511 -0.000000562 -0.000000067 25 6 0.000000183 -0.000000911 0.000000006 26 6 0.000000671 -0.000001245 -0.000000048 27 6 0.000000325 -0.000001585 -0.000000052 28 6 -0.000000430 -0.000001426 0.000000002 29 6 -0.000000891 -0.000001034 0.000000030 30 6 -0.000000604 -0.000000802 0.000000052 31 6 -0.000000768 -0.000001694 0.000000192 32 1 0.000001078 0.000001441 -0.000000090 33 1 -0.000000731 0.000002401 0.000000050 34 1 0.000000617 -0.000000611 -0.000000072 35 1 -0.000001620 -0.000001381 0.000000192 36 1 -0.000000402 0.000000910 0.000000038 37 1 0.000001635 -0.000001048 -0.000000151 38 1 0.000001237 -0.000001265 -0.000000102 39 1 0.000000672 -0.000001775 -0.000000049 40 1 -0.000001501 -0.000001023 0.000000145 41 1 -0.000000939 -0.000000533 0.000000094 42 1 -0.000000309 0.000001897 0.000000022 43 1 0.000000685 0.000002044 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000070 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 83 Trust test= 0.00D+00 RLast= 9.14D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00159 0.00251 0.00388 0.00978 0.01087 Eigenvalues --- 0.01208 0.01448 0.01483 0.01586 0.01803 Eigenvalues --- 0.01880 0.01904 0.01977 0.02033 0.02097 Eigenvalues --- 0.02107 0.02151 0.02155 0.02167 0.02192 Eigenvalues --- 0.02203 0.02212 0.02230 0.02256 0.02354 Eigenvalues --- 0.02455 0.02491 0.02544 0.02554 0.02704 Eigenvalues --- 0.02797 0.03436 0.04806 0.05306 0.05360 Eigenvalues --- 0.05549 0.05868 0.06566 0.06868 0.07254 Eigenvalues --- 0.07651 0.08383 0.09044 0.10073 0.12180 Eigenvalues --- 0.12981 0.14735 0.15765 0.15873 0.15962 Eigenvalues --- 0.15995 0.16000 0.16007 0.16034 0.16115 Eigenvalues --- 0.16638 0.17676 0.18674 0.19848 0.21023 Eigenvalues --- 0.21996 0.22226 0.22829 0.22975 0.23887 Eigenvalues --- 0.23996 0.24284 0.24555 0.24659 0.24979 Eigenvalues --- 0.25013 0.25586 0.25912 0.26180 0.27635 Eigenvalues --- 0.28828 0.29875 0.30537 0.31102 0.32367 Eigenvalues --- 0.32536 0.33265 0.34334 0.34773 0.34986 Eigenvalues --- 0.35057 0.35172 0.35235 0.35363 0.35414 Eigenvalues --- 0.35442 0.35463 0.35609 0.35674 0.35791 Eigenvalues --- 0.35993 0.36048 0.36414 0.40354 0.40956 Eigenvalues --- 0.42059 0.42552 0.44093 0.45818 0.46425 Eigenvalues --- 0.46666 0.47867 0.48637 0.48694 0.49893 Eigenvalues --- 0.50410 0.50982 0.51786 0.52473 0.53564 Eigenvalues --- 0.54816 0.56753 0.57468 0.58141 0.61314 Eigenvalues --- 0.64480 0.66965 1.28340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.22221791D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58945697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 -0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 -0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 0.00000 -0.00000 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2.07308 0.00000 0.00000 0.00000 0.00000 2.07308 A64 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A65 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A66 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A67 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A68 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A69 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A70 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A71 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A72 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A73 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08001 -0.00000 0.00000 0.00000 0.00000 2.08001 A75 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D2 3.13214 0.00000 0.00000 0.00001 0.00001 3.13216 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12300 -0.00000 0.00000 -0.00000 -0.00000 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2.44287 0.00000 0.00000 0.00000 0.00000 2.44287 D42 -0.10806 0.00000 0.00000 -0.00001 -0.00001 -0.10806 D43 0.08108 -0.00000 0.00000 -0.00000 -0.00000 0.08107 D44 2.67796 0.00000 0.00000 0.00000 0.00000 2.67796 D45 -2.39949 -0.00000 0.00000 -0.00000 -0.00000 -2.39949 D46 0.19740 -0.00000 0.00000 0.00000 0.00000 0.19740 D47 -2.87576 -0.00000 0.00000 -0.00002 -0.00002 -2.87578 D48 0.28219 0.00000 0.00000 -0.00002 -0.00002 0.28218 D49 -0.25463 -0.00000 0.00000 -0.00001 -0.00001 -0.25464 D50 2.90332 -0.00000 0.00000 -0.00001 -0.00001 2.90332 D51 2.30892 -0.00000 0.00000 -0.00002 -0.00002 2.30890 D52 -0.81631 -0.00000 0.00000 -0.00002 -0.00002 -0.81633 D53 0.02164 0.00000 0.00000 0.00002 0.00002 0.02166 D54 3.06573 0.00000 0.00000 0.00002 0.00002 3.06575 D55 -2.54979 0.00000 0.00000 0.00001 0.00001 -2.54978 D56 0.49430 0.00000 0.00000 0.00001 0.00001 0.49430 D57 1.17623 0.00000 0.00000 0.00002 0.00002 1.17625 D58 -2.06287 0.00000 0.00000 0.00002 0.00002 -2.06285 D59 -0.23587 -0.00000 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1.28444 D78 -1.87398 0.00000 0.00000 0.00000 0.00000 -1.87398 D79 -2.66972 -0.00000 0.00000 -0.00001 -0.00001 -2.66973 D80 0.45504 0.00000 0.00000 -0.00000 -0.00000 0.45504 D81 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D82 3.13884 -0.00000 0.00000 -0.00001 -0.00001 3.13883 D83 -3.12198 0.00000 0.00000 0.00000 0.00000 -3.12197 D84 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D85 -2.95239 -0.00000 0.00000 -0.00000 -0.00000 -2.95240 D86 0.18980 -0.00000 0.00000 0.00000 0.00000 0.18980 D87 0.19976 -0.00000 0.00000 0.00000 0.00000 0.19976 D88 -2.94123 0.00000 0.00000 0.00001 0.00001 -2.94123 D89 -3.13201 0.00000 0.00000 0.00001 0.00001 -3.13200 D90 0.02182 0.00000 0.00000 0.00000 0.00000 0.02182 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13400 -0.00000 0.00000 -0.00001 -0.00001 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.852669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726336 5.241519 7.313107 2 9 0 -1.081847 8.017326 3.887010 3 9 0 3.941726 9.708327 4.064343 4 8 0 3.113890 5.632903 4.849553 5 1 0 3.282442 5.418420 3.910353 6 7 0 5.207366 7.486106 0.927519 7 7 0 4.350320 6.048681 2.434485 8 7 0 4.957684 7.084107 3.062173 9 7 0 2.066924 7.504812 8.473770 10 7 0 -0.539671 9.410735 15.374277 11 6 0 4.524153 6.338769 1.157579 12 6 0 5.457611 7.928323 2.149217 13 6 0 4.960724 7.154463 4.513406 14 6 0 3.562393 6.916814 5.053797 15 6 0 2.450056 8.030576 4.955253 16 6 0 1.092122 7.559667 4.616817 17 6 0 0.152630 8.435667 4.211392 18 6 0 0.395143 9.854276 4.354402 19 6 0 1.684829 10.264485 4.333463 20 6 0 2.693133 9.394724 4.472245 21 6 0 3.119024 7.538232 6.306819 22 6 0 2.337748 6.871994 7.368996 23 6 0 1.066222 5.465742 8.879150 24 6 0 1.345648 6.720355 9.345928 25 6 0 0.942375 7.281862 10.649944 26 6 0 0.409242 6.470499 11.659481 27 6 0 0.024329 7.012875 12.874905 28 6 0 0.174948 8.386326 13.099454 29 6 0 0.713100 9.206783 12.102000 30 6 0 1.092406 8.653125 10.889294 31 6 0 -0.220176 8.952846 14.357544 32 1 0 4.145142 5.699415 0.373681 33 1 0 5.983046 8.833370 2.414242 34 1 0 0.855987 6.508034 4.712422 35 1 0 -0.443463 10.491820 4.629565 36 1 0 3.764766 8.310567 6.711813 37 1 0 0.507998 4.673813 9.356481 38 1 0 0.300944 5.402527 11.506731 39 1 0 -0.386163 6.377442 13.651182 40 1 0 0.830405 10.269976 12.278113 41 1 0 1.509529 9.282297 10.112307 42 1 0 5.360222 8.120730 4.807170 43 1 0 5.603756 6.364667 4.909617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227728 0.000000 3 F 5.951034 5.303510 0.000000 4 O 2.854398 4.920993 4.232132 0.000000 5 H 3.745864 5.079555 4.343002 0.978013 0.000000 6 N 7.611273 6.971011 4.047193 4.816570 4.108279 7 N 5.598014 5.957670 4.026958 2.744847 1.927636 8 N 5.648645 6.166620 2.987146 2.949627 2.510052 9 N 2.566250 5.587110 5.273841 4.211310 5.162876 10 N 9.354123 11.584164 12.169063 11.763943 12.726692 11 C 6.849983 6.457135 4.488030 4.014693 3.157000 12 C 6.914268 6.767006 3.022256 4.248976 3.759331 13 C 4.686038 6.135925 2.786079 2.416389 2.488805 14 C 3.358899 4.913399 2.985876 1.375245 1.905524 15 C 3.723183 3.689940 2.415295 2.490117 2.933946 16 C 3.611928 2.338421 3.611399 2.802522 3.143491 17 C 4.722263 1.343193 3.999817 4.126959 4.357767 18 C 5.639463 2.402986 3.561416 5.045468 5.311356 19 C 5.840393 3.592150 2.339940 4.874434 5.120130 20 C 5.123896 4.060813 1.350450 3.804036 4.058818 21 C 2.868290 4.871583 3.227205 2.398734 3.203647 22 C 1.742240 5.012948 4.640933 2.912960 3.868790 23 C 1.714210 6.003853 7.032099 4.523111 5.440847 24 C 2.542487 6.113482 6.600208 4.952436 5.915377 25 C 3.988994 7.097581 7.632429 6.409296 7.373630 26 C 4.704901 8.063953 8.980429 7.375080 8.331335 27 C 6.080142 9.111246 10.011866 8.709534 9.670614 28 C 6.765976 9.305097 9.877730 9.180391 10.144189 29 C 6.299481 8.492509 8.676377 8.434121 9.383832 30 C 4.982975 7.359592 7.470745 7.048873 7.997824 31 C 8.196764 10.547500 11.128440 10.608483 11.571703 32 H 7.363147 6.711007 5.452865 4.593619 3.651200 33 H 7.417538 7.262761 2.766834 4.940221 4.603639 34 H 3.020784 2.591229 4.492622 2.425445 2.778175 35 H 6.282921 2.661211 4.490347 6.025963 6.335537 36 H 3.733071 5.617399 2.999024 3.325889 4.055284 37 H 2.445815 6.604680 8.071155 5.293669 6.157296 38 H 4.432172 8.173704 9.337256 7.230751 8.160548 39 H 6.776736 9.925334 11.033263 9.501230 10.452853 40 H 7.123156 8.896165 8.801238 9.049876 9.978451 41 H 4.920408 6.860736 6.532607 6.602168 7.519109 42 H 5.270172 6.508276 2.254859 3.352177 3.524760 43 H 4.698150 6.962349 3.828433 2.595866 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173654 6.618699 6.149705 0.000000 10 N 15.666571 14.235647 13.682910 7.618654 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401097 12 C 1.323149 2.200119 1.340192 7.188608 14.596820 13 C 3.609626 2.432542 1.452941 4.917449 12.381584 14 C 4.478415 2.869718 2.437498 3.778674 11.382393 15 C 4.911400 3.727356 3.281426 3.578153 10.927002 16 C 5.527347 4.202560 4.193525 3.978609 11.036854 17 C 6.102118 5.145455 5.122106 4.764334 11.226756 18 C 6.364688 5.814814 5.491856 5.028322 11.068344 19 C 5.632771 5.337037 4.737358 4.990384 11.294993 20 C 4.746502 4.253791 3.529228 4.469463 11.371261 21 C 5.770681 4.327797 3.756945 2.409088 9.955457 22 C 7.078451 5.392374 5.045571 1.301664 8.877459 23 C 9.190178 7.256640 7.183301 2.307281 7.767145 24 C 9.293484 7.566191 7.257045 1.377052 6.865389 25 C 10.618729 8.979342 8.586972 2.459685 5.389609 26 C 11.799511 10.040448 9.745694 3.737175 4.831681 27 C 13.031801 11.342233 10.983296 4.876903 3.509229 28 C 13.201956 11.689307 11.194524 5.074800 2.595172 29 C 12.166684 10.801103 10.209835 4.230083 3.509819 30 C 10.841208 9.427668 8.869387 2.846588 4.832466 31 C 14.559365 13.095150 12.565343 6.476606 1.159951 32 H 2.151121 2.100238 3.131387 8.555109 16.147423 33 H 2.151080 3.228111 2.128638 7.336140 14.520389 34 H 5.849496 4.196470 4.458598 4.075251 11.137715 35 H 7.394007 6.894942 6.575836 5.477423 10.799390 36 H 6.018212 4.873863 4.030773 2.576121 9.735340 37 H 10.051888 8.035405 8.076357 3.350222 7.729807 38 H 11.846266 9.955934 9.788949 4.091106 5.632964 39 H 13.943037 12.180174 11.882053 5.839023 3.491918 40 H 12.479731 11.274136 10.588567 4.862935 3.493084 41 H 10.062834 8.802006 8.150227 2.480916 5.648367 42 H 3.934184 3.308010 2.069212 4.966802 12.171138 43 H 4.155942 2.792352 2.085199 5.149009 12.511169 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054582 3.612698 1.517837 0.000000 15 C 4.646118 4.114570 2.695599 1.577171 0.000000 16 C 5.023520 5.028166 3.891139 2.589681 1.476576 17 C 5.730006 5.714262 4.985024 3.826623 2.448590 18 C 6.295014 5.848139 5.306487 4.375992 2.812396 19 C 5.793034 4.945955 4.520631 3.905256 2.441832 20 C 4.866057 3.897324 3.187857 2.689582 1.467407 21 C 5.470628 4.786107 2.599128 1.467242 1.586396 22 C 6.606542 6.172153 3.887697 2.619525 2.679754 23 C 8.505417 8.404796 6.089223 4.792682 4.887774 24 C 8.791903 8.376161 6.050660 4.834764 4.713218 25 C 10.189384 9.647156 7.336242 6.189879 5.938281 26 C 11.280062 10.865377 8.500011 7.333254 7.179515 27 C 12.569748 12.058150 9.710958 8.584687 8.345104 28 C 12.873090 12.166511 9.906632 8.852505 8.463492 29 C 11.938592 11.099673 8.935384 7.939748 7.448254 30 C 10.575415 9.796392 7.606695 6.570284 6.119120 31 C 14.268186 13.502969 11.268672 10.247583 9.817525 32 H 1.080240 3.137377 4.463145 4.870847 5.412802 33 H 3.151286 1.079551 2.875824 4.062019 4.425295 34 H 5.110870 5.455472 4.160089 2.758309 2.217691 35 H 7.347090 6.895384 6.352691 5.385863 3.812643 36 H 5.942572 4.881507 2.756789 2.175435 2.211868 37 H 9.280279 9.329264 7.031057 5.733539 5.866025 38 H 11.216818 10.978795 8.584255 7.387183 7.378834 39 H 13.423964 12.994234 10.615644 9.476130 9.294954 40 H 12.359791 11.379319 9.330414 8.420106 7.827034 41 H 9.896437 8.990628 6.912750 5.949645 5.389490 42 H 4.146554 2.666687 1.086079 2.177712 2.915326 43 H 3.904357 3.175876 1.092818 2.119627 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639109 3.741082 4.073760 3.658347 2.644543 22 C 3.098221 4.146116 4.664279 4.598887 3.857672 23 C 4.748966 5.607412 6.339000 6.638816 6.124096 24 C 4.809700 5.543379 5.969946 6.148228 5.720205 25 C 6.041375 6.588620 6.822801 7.024614 6.759681 26 C 7.159031 7.707254 8.050735 8.348173 8.088486 27 C 8.344769 8.780504 8.989439 9.289050 9.132382 28 C 8.572030 8.888227 8.870135 9.091195 9.043608 29 C 7.673631 7.947984 7.781107 7.900200 7.884733 30 C 6.367073 6.747210 6.680849 6.776899 6.655134 31 C 9.926975 10.166162 10.062507 10.287451 10.315123 32 H 5.548484 6.176994 6.868152 6.524789 5.706301 33 H 5.513147 6.114055 6.002594 4.919976 3.920972 34 H 1.082050 2.112228 3.396747 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326650 36 H 3.477914 4.394916 4.392583 3.714900 2.709143 37 H 5.579764 6.383555 7.202133 7.607316 7.135655 38 H 7.262929 7.902146 8.425127 8.775509 8.434702 39 H 9.230532 9.676581 9.956351 10.306211 10.140953 40 H 8.130788 8.300365 7.946537 7.990465 8.072632 41 H 5.774261 6.113816 5.892578 5.864338 5.764013 42 H 4.309026 5.251015 5.278465 4.281191 2.974660 43 H 4.676388 5.872933 6.294068 5.558644 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588826 2.539556 1.475932 0.000000 26 C 6.093764 4.721080 3.028432 2.508349 1.400610 27 C 7.279621 5.973842 4.409674 3.779567 2.421903 28 C 7.451627 6.309442 5.209141 4.270241 2.794438 29 C 6.492816 5.521960 4.950439 3.765418 2.422056 30 C 5.133151 4.137125 3.768392 2.486304 1.400057 31 C 8.829811 7.727401 6.620236 5.705446 4.229659 32 H 6.295736 7.319567 9.048611 9.454137 10.879496 33 H 5.003215 6.456375 8.792674 8.603404 9.779689 34 H 2.953767 3.063572 4.300255 4.664143 5.988359 35 H 4.922212 5.323792 6.752746 6.298329 6.961992 36 H 1.085130 2.130203 4.480237 3.914010 4.953080 37 H 4.931814 3.482826 1.080097 2.211357 2.943408 38 H 6.288235 4.840326 2.737486 2.738092 2.162734 39 H 8.220306 6.865138 5.070789 4.653167 3.404470 40 H 6.953888 6.157742 5.889756 4.632817 3.404746 41 H 4.484861 3.744497 4.035256 2.679131 2.147663 42 H 2.758845 4.154232 6.486017 6.219178 7.372861 43 H 3.082746 4.119797 6.095447 6.159452 7.451246 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435221 2.454173 3.720412 32 H 11.913052 13.228261 13.598796 12.713537 11.341152 33 H 11.051014 12.175630 12.169947 11.034692 9.786590 34 H 6.961510 8.220259 8.621723 7.868261 6.543016 35 H 8.143577 8.961446 8.749546 7.669827 6.702529 36 H 6.254984 7.325202 7.327653 6.258594 4.970936 37 H 2.922609 4.252582 5.282378 5.303561 4.304181 38 H 1.084262 2.131112 3.384626 3.872542 3.402063 39 H 2.146672 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871440 3.392185 2.144501 1.083309 42 H 8.613341 9.735884 9.783639 8.717213 7.449156 43 H 8.517913 9.746588 10.031575 9.150219 7.832359 31 32 33 34 35 31 C 0.000000 32 H 15.006307 0.000000 33 H 13.458704 4.166948 0.000000 34 H 10.008178 5.504278 6.080752 0.000000 35 H 9.851491 7.882576 6.997008 4.191179 0.000000 36 H 8.645779 6.865473 4.864484 3.963292 5.177143 37 H 6.622008 9.745326 9.771016 5.005272 7.556336 38 H 4.582953 11.781801 11.257457 6.906002 8.587809 39 H 2.675669 14.045799 13.147898 9.025598 9.915692 40 H 2.676301 13.175470 11.220940 8.449411 7.757077 41 H 4.595918 10.706276 8.914824 6.105932 5.944542 42 H 11.092471 5.195673 2.573300 4.785175 6.271872 43 H 11.396498 4.810908 3.530617 4.754024 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591359 2.279797 0.000000 39 H 8.313966 4.705988 2.453822 0.000000 40 H 6.590406 6.321148 4.956553 4.303159 0.000000 41 H 4.194486 4.776239 4.296245 4.955348 2.475366 42 H 2.491823 7.491432 8.824344 10.690020 8.997415 43 H 3.227432 6.971394 8.518653 10.596898 9.608904 41 42 43 41 H 0.000000 42 H 6.657443 0.000000 43 H 7.234863 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258449 0.0643670 0.0619602 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8551643292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8210168560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000004 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3397 2646. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001506 -0.000000232 -0.000000143 2 9 -0.000000297 -0.000001670 -0.000000053 3 9 -0.000001116 0.000001147 0.000000074 4 8 0.000001154 0.000000639 -0.000000244 5 1 0.000001218 0.000000776 -0.000000004 6 7 0.000000145 0.000001891 0.000000142 7 7 0.000000519 0.000001445 -0.000000099 8 7 0.000000400 0.000001655 0.000000124 9 7 0.000000053 -0.000000024 -0.000000184 10 7 -0.000000984 -0.000001920 0.000000255 11 6 0.000000855 0.000001713 -0.000000189 12 6 -0.000000220 0.000002290 -0.000000334 13 6 0.000000252 0.000001767 0.000000079 14 6 0.000000292 0.000000972 0.000000247 15 6 -0.000000372 0.000000143 0.000000054 16 6 0.000000099 -0.000000454 0.000000024 17 6 -0.000000395 -0.000001098 0.000000126 18 6 -0.000001406 -0.000000813 0.000000025 19 6 -0.000001617 -0.000000005 0.000000077 20 6 -0.000000921 0.000000222 0.000000288 21 6 0.000000282 0.000000584 -0.000000198 22 6 0.000000052 0.000000087 -0.000000080 23 6 0.000001072 -0.000000805 -0.000000126 24 6 0.000000531 -0.000000602 -0.000000042 25 6 0.000000112 -0.000000961 -0.000000001 26 6 0.000000503 -0.000001279 0.000000037 27 6 0.000000314 -0.000001510 -0.000000042 28 6 -0.000000438 -0.000001318 0.000000198 29 6 -0.000000922 -0.000001123 0.000000142 30 6 -0.000000528 -0.000000580 0.000000149 31 6 -0.000000708 -0.000001895 -0.000000325 32 1 0.000001026 0.000001447 -0.000000040 33 1 -0.000000706 0.000002323 0.000000088 34 1 0.000000609 -0.000000512 -0.000000037 35 1 -0.000001638 -0.000001407 0.000000120 36 1 -0.000000398 0.000000824 0.000000039 37 1 0.000001730 -0.000001051 -0.000000114 38 1 0.000001257 -0.000001245 -0.000000108 39 1 0.000000718 -0.000001774 -0.000000078 40 1 -0.000001454 -0.000001072 0.000000135 41 1 -0.000000928 -0.000000559 0.000000104 42 1 -0.000000246 0.000001912 0.000000024 43 1 0.000000593 0.000002074 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000091 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 84 DE= 3.50D-11 DEPred=-2.85D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00155 0.00249 0.00279 0.01004 0.01098 Eigenvalues --- 0.01197 0.01455 0.01551 0.01592 0.01809 Eigenvalues --- 0.01882 0.01903 0.02017 0.02034 0.02098 Eigenvalues --- 0.02106 0.02144 0.02154 0.02160 0.02191 Eigenvalues --- 0.02207 0.02212 0.02233 0.02260 0.02422 Eigenvalues --- 0.02476 0.02488 0.02545 0.02614 0.02704 Eigenvalues --- 0.02944 0.03430 0.04919 0.05317 0.05367 Eigenvalues --- 0.05548 0.05863 0.06565 0.06800 0.07267 Eigenvalues --- 0.07562 0.08382 0.09095 0.10017 0.12177 Eigenvalues --- 0.13036 0.15073 0.15815 0.15893 0.15961 Eigenvalues --- 0.15997 0.16002 0.16010 0.16037 0.16113 Eigenvalues --- 0.16618 0.17684 0.18768 0.19904 0.21025 Eigenvalues --- 0.22001 0.22264 0.22862 0.22992 0.23898 Eigenvalues --- 0.23996 0.24296 0.24512 0.24623 0.25003 Eigenvalues --- 0.25041 0.25600 0.25986 0.26243 0.27589 Eigenvalues --- 0.28711 0.30113 0.30610 0.31007 0.32378 Eigenvalues --- 0.32499 0.33268 0.34380 0.34758 0.34987 Eigenvalues --- 0.35054 0.35171 0.35245 0.35361 0.35420 Eigenvalues --- 0.35462 0.35473 0.35608 0.35692 0.35795 Eigenvalues --- 0.35993 0.36053 0.36528 0.40574 0.41037 Eigenvalues --- 0.42133 0.42553 0.44117 0.45822 0.46512 Eigenvalues --- 0.46671 0.47880 0.48700 0.48803 0.49913 Eigenvalues --- 0.50816 0.50922 0.51871 0.52460 0.53558 Eigenvalues --- 0.54744 0.56785 0.57452 0.58262 0.61250 Eigenvalues --- 0.64475 0.67215 1.28497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.73494318D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54839844D-03 Quartic linear search produced a step of -0.80365. Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98043 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 -0.00000 0.00000 0.00000 2.64526 R42 2.04831 -0.00000 -0.00000 0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 -0.00000 -0.00000 0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 -0.00000 0.00000 -0.00000 1.55422 A2 1.86623 0.00000 -0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 0.00000 1.79370 A5 1.91038 -0.00000 -0.00000 0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 -0.00000 0.00000 -0.00000 1.94935 A9 2.00031 0.00000 -0.00000 0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 -0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 0.00000 1.96262 A19 1.87533 -0.00000 -0.00000 0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 -0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 -0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 0.00000 0.00000 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A43 2.10982 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.19299 -0.00000 -0.00000 0.00000 -0.00000 2.19299 A45 2.02679 0.00000 -0.00000 -0.00000 -0.00000 2.02679 A46 2.12882 -0.00000 0.00000 -0.00000 -0.00000 2.12882 A47 1.92626 0.00000 0.00000 -0.00000 0.00000 1.92626 A48 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 A49 1.99236 0.00000 0.00000 -0.00000 0.00000 1.99236 A50 2.19515 -0.00000 -0.00000 -0.00000 -0.00000 2.19515 A51 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A52 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A53 2.10233 0.00000 -0.00000 0.00000 0.00000 2.10233 A54 2.24906 -0.00000 -0.00000 0.00000 -0.00000 2.24906 A55 1.99707 -0.00000 -0.00000 0.00000 0.00000 1.99707 A56 2.07827 0.00000 0.00000 -0.00000 0.00000 2.07827 A57 2.20780 -0.00000 -0.00000 0.00000 -0.00000 2.20780 A58 2.11817 -0.00000 -0.00000 0.00000 -0.00000 2.11817 A59 2.08792 0.00000 0.00000 -0.00000 0.00000 2.08792 A60 2.07710 -0.00000 -0.00000 0.00000 0.00000 2.07710 A61 2.10747 0.00000 0.00000 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1.17622 D58 -2.06285 -0.00000 -0.00002 -0.00001 -0.00003 -2.06288 D59 -0.23586 -0.00000 -0.00000 -0.00000 -0.00001 -0.23587 D60 -2.57318 -0.00000 -0.00000 -0.00000 -0.00001 -2.57319 D61 2.28092 0.00000 0.00001 0.00000 0.00001 2.28093 D62 -0.05640 -0.00000 0.00000 0.00000 0.00001 -0.05639 D63 3.12899 -0.00000 -0.00000 0.00000 -0.00000 3.12899 D64 -0.20703 -0.00000 -0.00000 -0.00000 -0.00000 -0.20703 D65 -0.02914 -0.00000 -0.00000 -0.00000 -0.00000 -0.02914 D66 2.91803 0.00000 -0.00000 -0.00000 -0.00001 2.91803 D67 -2.84899 0.00000 -0.00000 -0.00000 -0.00001 -2.84900 D68 0.46128 0.00000 -0.00000 -0.00000 -0.00001 0.46127 D69 0.48345 -0.00000 -0.00000 -0.00000 -0.00000 0.48345 D70 -2.48946 -0.00000 -0.00000 -0.00000 -0.00000 -2.48946 D71 -0.25036 0.00000 0.00000 0.00000 0.00000 -0.25036 D72 2.71138 0.00000 0.00000 0.00000 0.00000 2.71138 D73 2.79354 -0.00000 0.00000 0.00001 0.00001 2.79355 D74 -0.24760 -0.00000 0.00000 0.00000 0.00001 -0.24760 D75 -0.05196 -0.00000 0.00001 0.00001 0.00002 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-3.13890 D112 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.264035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726363 5.241507 7.313124 2 9 0 -1.081837 8.017320 3.886993 3 9 0 3.941740 9.708319 4.064364 4 8 0 3.113885 5.632900 4.849557 5 1 0 3.282418 5.418427 3.910351 6 7 0 5.207372 7.486117 0.927520 7 7 0 4.350271 6.048713 2.434475 8 7 0 4.957673 7.084113 3.062171 9 7 0 2.066920 7.504813 8.473772 10 7 0 -0.539685 9.410739 15.374275 11 6 0 4.524116 6.338804 1.157571 12 6 0 5.457632 7.928316 2.149221 13 6 0 4.960722 7.154454 4.513405 14 6 0 3.562393 6.916810 5.053802 15 6 0 2.450057 8.030576 4.955263 16 6 0 1.092124 7.559667 4.616827 17 6 0 0.152638 8.435663 4.211378 18 6 0 0.395153 9.854273 4.354367 19 6 0 1.684840 10.264482 4.333439 20 6 0 2.693140 9.394720 4.472247 21 6 0 3.119028 7.538228 6.306824 22 6 0 2.337754 6.871991 7.369003 23 6 0 1.066245 5.465732 8.879165 24 6 0 1.345654 6.720352 9.345935 25 6 0 0.942374 7.281861 10.649948 26 6 0 0.409249 6.470497 11.659489 27 6 0 0.024333 7.012875 12.874911 28 6 0 0.174940 8.386328 13.099454 29 6 0 0.713084 9.206785 12.101997 30 6 0 1.092394 8.653127 10.889292 31 6 0 -0.220188 8.952848 14.357543 32 1 0 4.145082 5.699470 0.373668 33 1 0 5.983100 8.833342 2.414253 34 1 0 0.855984 6.508037 4.712450 35 1 0 -0.443456 10.491823 4.629508 36 1 0 3.764775 8.310561 6.711817 37 1 0 0.508032 4.673799 9.356501 38 1 0 0.300961 5.402524 11.506743 39 1 0 -0.386152 6.377441 13.651190 40 1 0 0.830380 10.269980 12.278106 41 1 0 1.509511 9.282300 10.112303 42 1 0 5.360229 8.120716 4.807176 43 1 0 5.603751 6.364650 4.909605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227763 0.000000 3 F 5.951029 5.303515 0.000000 4 O 2.854396 4.920983 4.232128 0.000000 5 H 3.745861 5.079520 4.342994 0.978013 0.000000 6 N 7.611283 6.970998 4.047196 4.816582 4.108292 7 N 5.598008 5.957602 4.026928 2.744844 1.927636 8 N 5.648643 6.166595 2.987134 2.949630 2.510059 9 N 2.566250 5.587117 5.273828 4.211310 5.162873 10 N 9.354123 11.584179 12.169051 11.763942 12.726688 11 C 6.849987 6.457079 4.488011 4.014699 3.157008 12 C 6.914276 6.767011 3.022269 4.248987 3.759345 13 C 4.686030 6.135915 2.786070 2.416388 2.488809 14 C 3.358896 4.913394 2.985869 1.375245 1.905523 15 C 3.723191 3.689940 2.415293 2.490118 2.933937 16 C 3.611945 2.338421 3.611403 2.802519 3.143471 17 C 4.722295 1.343193 3.999820 4.126952 4.357735 18 C 5.639501 2.402985 3.561416 5.045464 5.311326 19 C 5.840422 3.592152 2.339939 4.874433 5.120108 20 C 5.123907 4.060814 1.350450 3.804034 4.058803 21 C 2.868289 4.871590 3.227193 2.398735 3.203644 22 C 1.742240 5.012961 4.640923 2.912960 3.868787 23 C 1.714210 6.003885 7.032092 4.523110 5.440843 24 C 2.542487 6.113500 6.600197 4.952435 5.915373 25 C 3.988994 7.097598 7.632418 6.409296 7.373626 26 C 4.704900 8.063975 8.980417 7.375080 8.331332 27 C 6.080141 9.111267 10.011854 8.709533 9.670611 28 C 6.765976 9.305112 9.877717 9.180391 10.144185 29 C 6.299482 8.492519 8.676364 8.434121 9.383827 30 C 4.982975 7.359602 7.470733 7.048873 7.997819 31 C 8.196764 10.547515 11.128428 10.608482 11.571698 32 H 7.363150 6.710928 5.452839 4.593623 3.651205 33 H 7.417549 7.262795 2.766875 4.940235 4.603655 34 H 3.020789 2.591228 4.492628 2.425445 2.778165 35 H 6.282971 2.661207 4.490347 6.025963 6.335509 36 H 3.733067 5.617408 2.999008 3.325889 4.055283 37 H 2.445815 6.604721 8.071150 5.293666 6.157292 38 H 4.432171 8.173732 9.337245 7.230751 8.160547 39 H 6.776736 9.925358 11.033251 9.501229 10.452850 40 H 7.123157 8.896170 8.801226 9.049876 9.978446 41 H 4.920409 6.860740 6.532594 6.602168 7.519104 42 H 5.270162 6.508276 2.254853 3.352176 3.524764 43 H 4.698137 6.962337 3.828424 2.595860 2.698598 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173659 6.618688 6.149705 0.000000 10 N 15.666574 14.235635 13.682911 7.618654 0.000000 11 C 1.355024 1.320930 2.090683 7.805394 15.401089 12 C 1.323149 2.200119 1.340192 7.188617 14.596830 13 C 3.609627 2.432543 1.452941 4.917453 12.381591 14 C 4.478423 2.869707 2.437497 3.778674 11.382393 15 C 4.911408 3.727326 3.281422 3.578145 10.926995 16 C 5.527355 4.202518 4.193516 3.978600 11.036845 17 C 6.102105 5.145389 5.122082 4.764342 11.226769 18 C 6.364660 5.814742 5.491826 5.028345 11.068378 19 C 5.632745 5.336973 4.737331 4.990402 11.295019 20 C 4.746495 4.253746 3.529211 4.469463 11.371263 21 C 5.770685 4.327783 3.756942 2.409089 9.955458 22 C 7.078457 5.392363 5.045570 1.301664 8.877459 23 C 9.190187 7.256633 7.183300 2.307282 7.767145 24 C 9.293491 7.566182 7.257045 1.377053 6.865389 25 C 10.618734 8.979332 8.586972 2.459685 5.389609 26 C 11.799517 10.040440 9.745695 3.737175 4.831680 27 C 13.031807 11.342224 10.983296 4.876904 3.509229 28 C 13.201959 11.689295 11.194524 5.074800 2.595171 29 C 12.166686 10.801090 10.209836 4.230083 3.509819 30 C 10.841211 9.427655 8.869387 2.846588 4.832466 31 C 14.559368 13.095138 12.565343 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555098 16.147407 33 H 2.151080 3.228111 2.128638 7.336158 14.520409 34 H 5.849522 4.196450 4.458603 4.075226 11.137687 35 H 7.393973 6.894868 6.575806 5.477461 10.799445 36 H 6.018212 4.873850 4.030769 2.576126 9.735346 37 H 10.051898 8.035399 8.076356 3.350222 7.729806 38 H 11.846273 9.955929 9.788949 4.091106 5.632963 39 H 13.943043 12.180167 11.882053 5.839024 3.491918 40 H 12.479733 11.274121 10.588567 4.862935 3.493084 41 H 10.062836 8.801991 8.150228 2.480916 5.648367 42 H 3.934185 3.308009 2.069213 4.966804 12.171143 43 H 4.155936 2.792365 2.085200 5.149022 12.511186 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612709 1.517837 0.000000 15 C 4.646103 4.114588 2.695601 1.577174 0.000000 16 C 5.023497 5.028184 3.891137 2.589680 1.476575 17 C 5.729954 5.714267 4.985016 3.826620 2.448590 18 C 6.294948 5.848135 5.306481 4.375993 2.812397 19 C 5.792976 4.945952 4.520626 3.905258 2.441835 20 C 4.866022 3.897333 3.187854 2.689581 1.467407 21 C 5.470621 4.786115 2.599129 1.467241 1.586394 22 C 6.606539 6.172162 3.887697 2.619524 2.679753 23 C 8.505418 8.404805 6.089220 4.792680 4.887777 24 C 8.791900 8.376170 6.050662 4.834763 4.713215 25 C 10.189379 9.647166 7.336246 6.189879 5.938276 26 C 11.280060 10.865385 8.500013 7.333253 7.179512 27 C 12.569744 12.058159 9.710961 8.584686 8.345099 28 C 12.873083 12.166521 9.906638 8.852505 8.463485 29 C 11.938582 11.099684 8.935392 7.939748 7.448245 30 C 10.575406 9.796402 7.606703 6.570284 6.119112 31 C 14.268178 13.502978 11.268678 10.247583 9.817518 32 H 1.080240 3.137377 4.463146 4.870842 5.412779 33 H 3.151286 1.079551 2.875823 4.062036 4.425331 34 H 5.110871 5.455502 4.160090 2.758309 2.217690 35 H 7.347019 6.895378 6.352688 5.385868 3.812646 36 H 5.942564 4.881511 2.756789 2.175434 2.211868 37 H 9.280282 9.329272 7.031052 5.733536 5.866030 38 H 11.216819 10.978802 8.584254 7.387181 7.378833 39 H 13.423962 12.994242 10.615646 9.476128 9.294950 40 H 12.359778 11.379330 9.330424 8.420107 7.827025 41 H 9.896425 8.990640 6.912759 5.949647 5.389481 42 H 4.146554 2.666689 1.086079 2.177712 2.915332 43 H 3.904361 3.175866 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728002 2.346450 1.338814 0.000000 21 C 2.639108 3.741090 4.073776 3.658361 2.644545 22 C 3.098220 4.146130 4.664304 4.598906 3.857675 23 C 4.748975 5.607442 6.339042 6.638847 6.124105 24 C 4.809698 5.543397 5.969980 6.148253 5.720209 25 C 6.041370 6.588636 6.822835 7.024640 6.759685 26 C 7.159029 7.707275 8.050772 8.348201 8.088491 27 C 8.344766 8.780523 8.989478 9.289078 9.132386 28 C 8.572023 8.888242 8.870169 9.091221 9.043611 29 C 7.673620 7.947994 7.781137 7.900224 7.884734 30 C 6.367062 6.747220 6.680879 6.776922 6.655135 31 C 9.926967 10.166177 10.062541 10.287477 10.315125 32 H 5.548448 6.176922 6.868065 6.524715 5.706256 33 H 5.513186 6.114090 6.002624 4.920007 3.921010 34 H 1.082050 2.112228 3.396746 3.865427 3.430128 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477914 4.394927 4.392604 3.714918 2.709147 37 H 5.579777 6.383590 7.202180 7.607350 7.135666 38 H 7.262931 7.902170 8.425166 8.775537 8.434707 39 H 9.230530 9.676603 9.956391 10.306241 10.140957 40 H 8.130775 8.300371 7.946563 7.990486 8.072632 41 H 5.774247 6.113822 5.892603 5.864358 5.764013 42 H 4.309029 5.251016 5.278469 4.281197 2.974664 43 H 4.676383 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864799 3.588826 2.539556 1.475932 0.000000 26 C 6.093765 4.721080 3.028431 2.508349 1.400610 27 C 7.279622 5.973841 4.409673 3.779567 2.421903 28 C 7.451628 6.309442 5.209141 4.270241 2.794438 29 C 6.492818 5.521961 4.950440 3.765418 2.422056 30 C 5.133153 4.137125 3.768393 2.486305 1.400057 31 C 8.829812 7.727401 6.620235 5.705446 4.229658 32 H 6.295726 7.319560 9.048610 9.454130 10.879486 33 H 5.003233 6.456392 8.792687 8.603421 9.779707 34 H 2.953759 3.063556 4.300247 4.664122 5.988334 35 H 4.922236 5.323828 6.752805 6.298380 6.962045 36 H 1.085130 2.130204 4.480236 3.914012 4.953084 37 H 4.931814 3.482826 1.080097 2.211357 2.943407 38 H 6.288235 4.840326 2.737485 2.738092 2.162734 39 H 8.220306 6.865138 5.070789 4.653167 3.404470 40 H 6.953890 6.157743 5.889757 4.632817 3.404746 41 H 4.484863 3.744498 4.035258 2.679131 2.147664 42 H 2.758844 4.154231 6.486011 6.219178 7.372862 43 H 3.082751 4.119802 6.095442 6.159459 7.451257 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913046 13.228253 13.598782 12.713519 11.341135 33 H 11.051028 12.175646 12.169966 11.034714 9.786612 34 H 6.961489 8.220235 8.621695 7.868231 6.542987 35 H 8.143636 8.961505 8.749601 7.669876 6.702577 36 H 6.254986 7.325205 7.327658 6.258601 4.970943 37 H 2.922607 4.252581 5.282378 5.303561 4.304181 38 H 1.084262 2.131111 3.384626 3.872542 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871440 3.392185 2.144501 1.083309 42 H 8.613340 9.735885 9.783643 8.717220 7.449163 43 H 8.517921 9.746599 10.031590 9.150238 7.832377 31 32 33 34 35 31 C 0.000000 32 H 15.006292 0.000000 33 H 13.458723 4.166948 0.000000 34 H 10.008149 5.504269 6.080795 0.000000 35 H 9.851546 7.882480 6.997037 4.191177 0.000000 36 H 8.645785 6.865461 4.864495 3.963285 5.177173 37 H 6.622008 9.745328 9.771028 5.005268 7.556401 38 H 4.582953 11.781800 11.257468 6.905985 8.587869 39 H 2.675669 14.045794 13.147912 9.025576 9.915754 40 H 2.676301 13.175449 11.220964 8.449379 7.757121 41 H 4.595918 10.706256 8.914849 6.105902 5.944583 42 H 11.092475 5.195672 2.573302 4.785179 6.271880 43 H 11.396515 4.810915 3.530599 4.754021 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591359 2.279794 0.000000 39 H 8.313968 4.705987 2.453822 0.000000 40 H 6.590415 6.321149 4.956553 4.303159 0.000000 41 H 4.194496 4.776241 4.296245 4.955348 2.475366 42 H 2.491821 7.491423 8.824340 10.690019 8.997425 43 H 3.227439 6.971385 8.518655 10.596906 9.608926 41 42 43 41 H 0.000000 42 H 6.657453 0.000000 43 H 7.234883 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258454 0.0643670 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8553006343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8211531555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000011 0.000039 -0.000024 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. B after Tr= 0.000024 -0.000010 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2687 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2497 1745. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001289 -0.000000265 -0.000000177 2 9 -0.000000253 -0.000001693 -0.000000016 3 9 -0.000001246 0.000001127 0.000000045 4 8 0.000001055 0.000000674 -0.000000186 5 1 0.000001284 0.000000771 -0.000000019 6 7 0.000000097 0.000002009 -0.000000045 7 7 0.000000892 0.000001394 -0.000000116 8 7 0.000000421 0.000001733 0.000000041 9 7 0.000000085 -0.000000092 -0.000000033 10 7 -0.000000988 -0.000001939 0.000000199 11 6 0.000000669 0.000001642 -0.000000019 12 6 -0.000000320 0.000002151 -0.000000071 13 6 0.000000116 0.000001785 -0.000000013 14 6 0.000000245 0.000000902 0.000000053 15 6 -0.000000223 0.000000169 -0.000000086 16 6 -0.000000037 -0.000000412 0.000000041 17 6 -0.000000458 -0.000001130 0.000000134 18 6 -0.000001308 -0.000000708 0.000000032 19 6 -0.000001584 -0.000000181 0.000000143 20 6 -0.000000886 0.000000462 0.000000213 21 6 0.000000132 0.000000615 0.000000087 22 6 0.000000360 0.000000040 -0.000000060 23 6 0.000001192 -0.000000699 -0.000000173 24 6 0.000000498 -0.000000595 -0.000000007 25 6 0.000000174 -0.000000851 -0.000000023 26 6 0.000000589 -0.000001229 -0.000000062 27 6 0.000000307 -0.000001389 0.000000020 28 6 -0.000000439 -0.000001438 0.000000100 29 6 -0.000000920 -0.000001103 0.000000205 30 6 -0.000000575 -0.000000821 0.000000055 31 6 -0.000000738 -0.000001806 -0.000000141 32 1 0.000001060 0.000001447 -0.000000092 33 1 -0.000000694 0.000002373 0.000000090 34 1 0.000000636 -0.000000631 -0.000000155 35 1 -0.000001628 -0.000001380 0.000000171 36 1 -0.000000429 0.000000912 0.000000047 37 1 0.000001677 -0.000001065 -0.000000142 38 1 0.000001208 -0.000001275 -0.000000124 39 1 0.000000675 -0.000001766 -0.000000088 40 1 -0.000001442 -0.000001065 0.000000154 41 1 -0.000000907 -0.000000543 0.000000084 42 1 -0.000000223 0.000001867 -0.000000008 43 1 0.000000636 0.000002003 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000065 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 85 DE= 2.05D-11 DEPred=-9.26D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00156 0.00215 0.00291 0.01015 0.01088 Eigenvalues --- 0.01212 0.01463 0.01504 0.01592 0.01809 Eigenvalues --- 0.01881 0.01907 0.01995 0.02034 0.02099 Eigenvalues --- 0.02111 0.02150 0.02156 0.02164 0.02191 Eigenvalues --- 0.02206 0.02213 0.02232 0.02260 0.02401 Eigenvalues --- 0.02464 0.02497 0.02547 0.02603 0.02701 Eigenvalues --- 0.02815 0.03428 0.04991 0.05332 0.05439 Eigenvalues --- 0.05556 0.05886 0.06574 0.06887 0.07302 Eigenvalues --- 0.07597 0.08414 0.09089 0.10038 0.12166 Eigenvalues --- 0.13005 0.15009 0.15831 0.15914 0.15966 Eigenvalues --- 0.15998 0.16002 0.16008 0.16033 0.16116 Eigenvalues --- 0.16635 0.17711 0.18733 0.19923 0.21042 Eigenvalues --- 0.22009 0.22372 0.22849 0.22990 0.23902 Eigenvalues --- 0.23987 0.24285 0.24545 0.24641 0.24986 Eigenvalues --- 0.25023 0.25597 0.25973 0.26221 0.27647 Eigenvalues --- 0.28965 0.30050 0.30493 0.31147 0.32418 Eigenvalues --- 0.32851 0.33279 0.34371 0.34774 0.34990 Eigenvalues --- 0.35080 0.35179 0.35250 0.35364 0.35421 Eigenvalues --- 0.35463 0.35492 0.35619 0.35705 0.35789 Eigenvalues --- 0.35994 0.36053 0.36683 0.40495 0.41146 Eigenvalues --- 0.42119 0.42550 0.44200 0.45830 0.46499 Eigenvalues --- 0.46678 0.47865 0.48752 0.48903 0.49915 Eigenvalues --- 0.50618 0.51082 0.51956 0.52451 0.53531 Eigenvalues --- 0.54835 0.56738 0.57459 0.58239 0.61283 Eigenvalues --- 0.64504 0.67490 1.28559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.23040494D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56094420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011870 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 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29235 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98043 -0.00000 0.00000 -0.00001 -0.00001 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99786 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79173 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 -0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 -0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00831 0.00000 0.00000 -0.00001 -0.00001 2.00830 A24 2.11406 0.00000 0.00000 0.00001 0.00001 2.11407 A25 2.11311 -0.00000 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-0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00001 0.00001 3.12474 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000654 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-1.046597D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726248 5.241565 7.313081 2 9 0 -1.081853 8.017198 3.886843 3 9 0 3.941663 9.708345 4.064327 4 8 0 3.113914 5.632915 4.849586 5 1 0 3.282480 5.418423 3.910390 6 7 0 5.207433 7.486115 0.927563 7 7 0 4.350364 6.048703 2.434526 8 7 0 4.957709 7.084140 3.062215 9 7 0 2.066885 7.504836 8.473771 10 7 0 -0.539504 9.410695 15.374372 11 6 0 4.524224 6.338776 1.157621 12 6 0 5.457650 7.928347 2.149260 13 6 0 4.960717 7.154514 4.513448 14 6 0 3.562379 6.916845 5.053811 15 6 0 2.450011 8.030565 4.955212 16 6 0 1.092103 7.559613 4.616736 17 6 0 0.152600 8.435579 4.211264 18 6 0 0.395066 9.854198 4.354262 19 6 0 1.684741 10.264443 4.333362 20 6 0 2.693066 9.394715 4.472193 21 6 0 3.118956 7.538273 6.306810 22 6 0 2.337686 6.872029 7.368985 23 6 0 1.066152 5.465777 8.879132 24 6 0 1.345607 6.720378 9.345927 25 6 0 0.942370 7.281872 10.649961 26 6 0 0.409121 6.470524 11.659450 27 6 0 0.024251 7.012888 12.874893 28 6 0 0.175029 8.386310 13.099512 29 6 0 0.713296 9.206750 12.102106 30 6 0 1.092558 8.653106 10.889379 31 6 0 -0.220048 8.952816 14.357622 32 1 0 4.145233 5.699411 0.373722 33 1 0 5.983073 8.833402 2.414285 34 1 0 0.855994 6.507975 4.712347 35 1 0 -0.443567 10.491721 4.629388 36 1 0 3.764663 8.310639 6.711802 37 1 0 0.507931 4.673845 9.356461 38 1 0 0.300693 5.402573 11.506648 39 1 0 -0.386332 6.377466 13.651131 40 1 0 0.830726 10.269920 12.278272 41 1 0 1.509769 9.282266 10.112430 42 1 0 5.360192 8.120791 4.807209 43 1 0 5.603754 6.364733 4.909683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227683 0.000000 3 F 5.951016 5.303508 0.000000 4 O 2.854397 4.920991 4.232131 0.000000 5 H 3.745856 5.079527 4.343001 0.978013 0.000000 6 N 7.611275 6.970977 4.047193 4.816580 4.108291 7 N 5.598013 5.957615 4.026943 2.744850 1.927642 8 N 5.648653 6.166597 2.987144 2.949632 2.510061 9 N 2.566249 5.587215 5.273845 4.211303 5.162871 10 N 9.354127 11.584442 12.169083 11.763937 12.726692 11 C 6.849980 6.457078 4.488019 4.014700 3.157011 12 C 6.914276 6.766993 3.022266 4.248984 3.759344 13 C 4.686054 6.135920 2.786079 2.416388 2.488809 14 C 3.358904 4.913398 2.985869 1.375247 1.905525 15 C 3.723157 3.689940 2.415295 2.490111 2.933930 16 C 3.611892 2.338421 3.611399 2.802518 3.143465 17 C 4.722220 1.343193 3.999815 4.126956 4.357741 18 C 5.639418 2.402986 3.561416 5.045465 5.311335 19 C 5.840356 3.592149 2.339940 4.874431 5.120116 20 C 5.123869 4.060813 1.350449 3.804034 4.058809 21 C 2.868290 4.871592 3.227195 2.398732 3.203643 22 C 1.742239 5.012980 4.640926 2.912955 3.868783 23 C 1.714210 6.003884 7.032091 4.523108 5.440841 24 C 2.542488 6.113583 6.600209 4.952431 5.915372 25 C 3.988996 7.097742 7.632438 6.409291 7.373626 26 C 4.704901 8.064033 8.980436 7.375076 8.331329 27 C 6.080143 9.111374 10.011877 8.709529 9.670609 28 C 6.765980 9.305335 9.877746 9.180387 10.144188 29 C 6.299486 8.492829 8.676396 8.434116 9.383834 30 C 4.982980 7.359888 7.470761 7.048868 7.997826 31 C 8.196769 10.547763 11.128458 10.608478 11.571702 32 H 7.363139 6.710930 5.452849 4.593626 3.651208 33 H 7.417551 7.262769 2.766861 4.940231 4.603653 34 H 3.020753 2.591229 4.492622 2.425442 2.778145 35 H 6.282870 2.661212 4.490347 6.025958 6.335514 36 H 3.733081 5.617403 2.999006 3.325888 4.055284 37 H 2.445813 6.604706 8.071145 5.293665 6.157288 38 H 4.432170 8.173684 9.337263 7.230750 8.160541 39 H 6.776736 9.925411 11.033273 9.501225 10.452845 40 H 7.123163 8.896561 8.801260 9.049870 9.978455 41 H 4.920416 6.861110 6.532626 6.602165 7.519115 42 H 5.270189 6.508283 2.254867 3.352177 3.524765 43 H 4.698179 6.962341 3.828435 2.595856 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618691 6.149698 0.000000 10 N 15.666576 14.235639 13.682888 7.618652 0.000000 11 C 1.355023 1.320930 2.090683 7.805399 15.401105 12 C 1.323149 2.200119 1.340192 7.188608 14.596808 13 C 3.609627 2.432543 1.452941 4.917433 12.381537 14 C 4.478415 2.869712 2.437496 3.778672 11.382386 15 C 4.911392 3.727329 3.281419 3.578188 10.927069 16 C 5.527328 4.202518 4.193510 3.978683 11.037000 17 C 6.102092 5.145406 5.122087 4.764424 11.226969 18 C 6.364665 5.814771 5.491841 5.028403 11.068556 19 C 5.632756 5.337002 4.737348 4.990436 11.295134 20 C 4.746494 4.253765 3.529221 4.469494 11.371336 21 C 5.770681 4.327789 3.756945 2.409086 9.955450 22 C 7.078452 5.392367 5.045570 1.301664 8.877458 23 C 9.190182 7.256638 7.183303 2.307281 7.767152 24 C 9.293488 7.566186 7.257041 1.377052 6.865391 25 C 10.618734 8.979337 8.586962 2.459685 5.389611 26 C 11.799519 10.040446 9.745698 3.737183 4.831681 27 C 13.031808 11.342229 10.983293 4.876909 3.509230 28 C 13.201961 11.689300 11.194507 5.074799 2.595171 29 C 12.166687 10.801093 10.209806 4.230074 3.509819 30 C 10.841211 9.427659 8.869360 2.846577 4.832466 31 C 14.559370 13.095142 12.565322 6.476605 1.159951 32 H 2.151120 2.100238 3.131388 8.555109 16.147442 33 H 2.151080 3.228111 2.128639 7.336143 14.520370 34 H 5.849477 4.196429 4.458583 4.075328 11.137862 35 H 7.393983 6.894897 6.575821 5.477512 10.799653 36 H 6.018210 4.873858 4.030774 2.576103 9.735302 37 H 10.051891 8.035403 8.076359 3.350222 7.729820 38 H 11.846277 9.955938 9.788968 4.091122 5.632962 39 H 13.943045 12.180172 11.882058 5.839032 3.491920 40 H 12.479733 11.274123 10.588526 4.862922 3.493084 41 H 10.062836 8.801995 8.150189 2.480895 5.648367 42 H 3.934184 3.308010 2.069213 4.966784 12.171080 43 H 4.155941 2.792358 2.085199 5.148981 12.511084 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612701 1.517836 0.000000 15 C 4.646096 4.114573 2.695601 1.577168 0.000000 16 C 5.023482 5.028162 3.891137 2.589681 1.476576 17 C 5.729958 5.714255 4.985021 3.826622 2.448590 18 C 6.294970 5.848136 5.306487 4.375989 2.812397 19 C 5.793001 4.945957 4.520631 3.905251 2.441832 20 C 4.866034 3.897329 3.187859 2.689577 1.467408 21 C 5.470622 4.786112 2.599134 1.467242 1.586397 22 C 6.606538 6.172156 3.887696 2.619525 2.679761 23 C 8.505417 8.404802 6.089225 4.792685 4.887776 24 C 8.791905 8.376163 6.050649 4.834764 4.713245 25 C 10.189387 9.647155 7.336219 6.189877 5.938323 26 C 11.280064 10.865386 8.500012 7.333260 7.179538 27 C 12.569751 12.058154 9.710948 8.584689 8.345137 28 C 12.873097 12.166504 9.906594 8.852500 8.463551 29 C 11.938601 11.099656 8.935322 7.939735 7.448334 30 C 10.575423 9.796376 7.606637 6.570272 6.119197 31 C 14.268193 13.502959 11.268628 10.247576 9.817590 32 H 1.080241 3.137377 4.463146 4.870842 5.412773 33 H 3.151286 1.079551 2.875825 4.062026 4.425313 34 H 5.110833 5.455466 4.160086 2.758313 2.217691 35 H 7.347045 6.895382 6.352691 5.385859 3.812643 36 H 5.942567 4.881510 2.756797 2.175434 2.211868 37 H 9.280279 9.329268 7.031059 5.733541 5.866024 38 H 11.216820 10.978818 8.584285 7.387199 7.378835 39 H 13.423965 12.994245 10.615648 9.476136 9.294976 40 H 12.359801 11.379291 9.330330 8.420087 7.827132 41 H 9.896448 8.990603 6.912668 5.949626 5.389592 42 H 4.146555 2.666688 1.086080 2.177713 2.915339 43 H 3.904360 3.175873 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439585 2.728001 2.346451 1.338813 0.000000 21 C 2.639117 3.741088 4.073761 3.658343 2.644538 22 C 3.098245 4.146141 4.664296 4.598893 3.857673 23 C 4.748983 5.607432 6.339010 6.638816 6.124093 24 C 4.809764 5.543460 5.970015 6.148270 5.720228 25 C 6.041470 6.588747 6.822919 7.024690 6.759723 26 C 7.159078 7.707316 8.050790 8.348209 8.088508 27 C 8.344841 8.780603 8.989533 9.289111 9.132417 28 C 8.572160 8.888412 8.870316 9.091314 9.043673 29 C 7.673807 7.948237 7.781359 7.900367 7.884821 30 C 6.367243 6.747448 6.681083 6.777053 6.655216 31 C 9.927115 10.166365 10.062707 10.287583 10.315194 32 H 5.548434 6.176930 6.868093 6.524744 5.706270 33 H 5.513159 6.114067 6.002613 4.920000 3.920996 34 H 1.082050 2.112228 3.396747 3.865425 3.430127 35 H 3.309940 2.181275 1.088777 2.160783 3.326650 36 H 3.477919 4.394917 4.392579 3.714889 2.709131 37 H 5.579776 6.383569 7.202138 7.607312 7.135650 38 H 7.262921 7.902131 8.425111 8.775499 8.434702 39 H 9.230576 9.676640 9.956406 10.306248 10.140976 40 H 8.131003 8.300679 7.946858 7.990679 8.072742 41 H 5.774481 6.114127 5.892891 5.864547 5.764123 42 H 4.309035 5.251024 5.278478 4.281204 2.974673 43 H 4.676382 5.872927 6.294067 5.558646 4.224250 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889227 2.423817 0.000000 24 C 3.612473 2.217097 1.367485 0.000000 25 C 4.864795 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721087 3.028428 2.508350 1.400610 27 C 7.279625 5.973846 4.409672 3.779569 2.421904 28 C 7.451622 6.309442 5.209147 4.270243 2.794440 29 C 6.492802 5.521956 4.950449 3.765419 2.422056 30 C 5.133137 4.137119 3.768402 2.486305 1.400057 31 C 8.829806 7.727401 6.620242 5.705448 4.229660 32 H 6.295727 7.319561 9.048609 9.454140 10.879504 33 H 5.003226 6.456384 8.792683 8.603408 9.779688 34 H 2.953781 3.063604 4.300284 4.664215 5.988458 35 H 4.922213 5.323808 6.752755 6.298406 6.962130 36 H 1.085130 2.130200 4.480237 3.913998 4.953059 37 H 4.931812 3.482826 1.080097 2.211359 2.943413 38 H 6.288254 4.840340 2.737473 2.738095 2.162735 39 H 8.220315 6.865145 5.070785 4.653168 3.404471 40 H 6.953866 6.157734 5.889768 4.632817 3.404746 41 H 4.484835 3.744487 4.035271 2.679132 2.147664 42 H 2.758852 4.154232 6.486019 6.219165 7.372834 43 H 3.082755 4.119796 6.095448 6.159429 7.451204 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435220 2.454173 3.720412 32 H 11.913052 13.228265 13.598811 12.713560 11.341172 33 H 11.051028 12.175638 12.169936 11.034665 9.786566 34 H 6.961561 8.220334 8.621855 7.868436 6.543185 35 H 8.143641 8.961556 8.749767 7.670137 6.702811 36 H 6.254991 7.325198 7.327621 6.258533 4.970873 37 H 2.922598 4.252579 5.282390 5.303580 4.304201 38 H 1.084262 2.131110 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392186 2.144500 1.083309 42 H 8.613344 9.735873 9.783593 8.717136 7.449084 43 H 8.517909 9.746565 10.031506 9.150114 7.832261 31 32 33 34 35 31 C 0.000000 32 H 15.006325 0.000000 33 H 13.458688 4.166948 0.000000 34 H 10.008318 5.504229 6.080760 0.000000 35 H 9.851738 7.882513 6.997029 4.191179 0.000000 36 H 8.645743 6.865465 4.864492 3.963303 5.177139 37 H 6.622021 9.745325 9.771024 5.005294 7.556338 38 H 4.582952 11.781793 11.257491 6.905996 8.587785 39 H 2.675670 14.045798 13.147914 9.025644 9.915757 40 H 2.676301 13.175501 11.220896 8.449620 7.757477 41 H 4.595917 10.706305 8.914784 6.106145 5.944919 42 H 11.092418 5.195673 2.573302 4.785182 6.271886 43 H 11.396420 4.810913 3.530612 4.754017 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591395 2.279758 0.000000 39 H 8.313977 4.705977 2.453819 0.000000 40 H 6.590323 6.321173 4.956552 4.303159 0.000000 41 H 4.194387 4.776266 4.296245 4.955347 2.475364 42 H 2.491832 7.491433 8.824382 10.690027 8.997310 43 H 3.227451 6.971395 8.518694 10.596896 9.608766 41 42 43 41 H 0.000000 42 H 6.657338 0.000000 43 H 7.234728 1.775828 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258420 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8530691273 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8189217013 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000008 -0.000034 0.000020 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2704 2503. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3230 3104. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001197 -0.000000403 -0.000000046 2 9 -0.000000239 -0.000001690 -0.000000024 3 9 -0.000000838 0.000001231 0.000000051 4 8 0.000001536 0.000001161 -0.000000577 5 1 0.000001242 0.000000777 0.000000210 6 7 0.000000499 0.000002137 -0.000000164 7 7 0.000000885 0.000001438 -0.000000153 8 7 0.000000298 0.000001764 -0.000000097 9 7 0.000000102 0.000000009 -0.000000133 10 7 -0.000001074 -0.000001823 0.000000382 11 6 0.000000342 0.000001433 0.000000245 12 6 -0.000000453 0.000002291 -0.000000101 13 6 0.000000310 0.000002119 -0.000000053 14 6 -0.000000664 -0.000000964 0.000000159 15 6 0.000000514 0.000001404 0.000000220 16 6 -0.000000167 -0.000000345 0.000000127 17 6 -0.000000420 -0.000001376 0.000000062 18 6 -0.000001064 -0.000000436 0.000000298 19 6 -0.000001858 0.000000059 0.000000021 20 6 -0.000001571 -0.000000405 0.000000084 21 6 0.000000634 0.000000974 -0.000000744 22 6 0.000000199 0.000000060 0.000000258 23 6 0.000001431 -0.000000916 -0.000000156 24 6 0.000000309 -0.000000634 -0.000000047 25 6 0.000000136 -0.000000869 -0.000000011 26 6 0.000000615 -0.000001441 -0.000000153 27 6 0.000000251 -0.000001340 0.000000288 28 6 -0.000000460 -0.000001409 0.000000095 29 6 -0.000000894 -0.000000891 0.000000231 30 6 -0.000000572 -0.000000792 0.000000108 31 6 -0.000000572 -0.000002052 -0.000000495 32 1 0.000001069 0.000001443 -0.000000039 33 1 -0.000000692 0.000002310 0.000000202 34 1 0.000000656 -0.000000574 -0.000000065 35 1 -0.000001613 -0.000001472 0.000000050 36 1 -0.000000431 0.000000741 0.000000214 37 1 0.000001596 -0.000000967 -0.000000156 38 1 0.000001250 -0.000001202 -0.000000090 39 1 0.000000732 -0.000001775 -0.000000146 40 1 -0.000001517 -0.000001113 0.000000084 41 1 -0.000000996 -0.000000516 0.000000080 42 1 -0.000000378 0.000001931 0.000000007 43 1 0.000000669 0.000002126 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000126 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 86 DE= -8.78D-11 DEPred=-1.05D-10 R= 8.39D-01 Trust test= 8.39D-01 RLast= 3.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00225 0.00287 0.01007 0.01084 Eigenvalues --- 0.01241 0.01429 0.01512 0.01591 0.01807 Eigenvalues --- 0.01884 0.01907 0.01991 0.02034 0.02099 Eigenvalues --- 0.02103 0.02150 0.02160 0.02166 0.02192 Eigenvalues --- 0.02209 0.02212 0.02232 0.02259 0.02417 Eigenvalues --- 0.02465 0.02502 0.02553 0.02603 0.02726 Eigenvalues --- 0.02845 0.03428 0.04872 0.05312 0.05469 Eigenvalues --- 0.05582 0.05903 0.06575 0.06837 0.07280 Eigenvalues --- 0.07608 0.08382 0.09106 0.10121 0.12210 Eigenvalues --- 0.13003 0.15076 0.15807 0.15900 0.15963 Eigenvalues --- 0.15999 0.16001 0.16006 0.16035 0.16116 Eigenvalues --- 0.16655 0.17672 0.18744 0.20166 0.21086 Eigenvalues --- 0.22013 0.22317 0.22852 0.22985 0.23906 Eigenvalues --- 0.23981 0.24293 0.24477 0.24652 0.24974 Eigenvalues --- 0.25019 0.25603 0.25947 0.26200 0.27581 Eigenvalues --- 0.29040 0.30021 0.30465 0.31217 0.32378 Eigenvalues --- 0.32871 0.33275 0.34344 0.34779 0.34990 Eigenvalues --- 0.35074 0.35177 0.35242 0.35363 0.35420 Eigenvalues --- 0.35464 0.35478 0.35618 0.35680 0.35789 Eigenvalues --- 0.35995 0.36053 0.36552 0.40508 0.41065 Eigenvalues --- 0.42109 0.42553 0.44248 0.45823 0.46395 Eigenvalues --- 0.46676 0.47870 0.48725 0.48946 0.49944 Eigenvalues --- 0.50396 0.51059 0.51939 0.52439 0.53601 Eigenvalues --- 0.54833 0.56752 0.57509 0.58272 0.61305 Eigenvalues --- 0.64498 0.67298 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.59543972D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72969 0.27031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.532713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726262 5.241556 7.313087 2 9 0 -1.081847 8.017229 3.886856 3 9 0 3.941683 9.708342 4.064340 4 8 0 3.113904 5.632914 4.849579 5 1 0 3.282472 5.418422 3.910384 6 7 0 5.207422 7.486108 0.927558 7 7 0 4.350356 6.048695 2.434523 8 7 0 4.957703 7.084132 3.062211 9 7 0 2.066883 7.504835 8.473769 10 7 0 -0.539517 9.410692 15.374366 11 6 0 4.524212 6.338770 1.157617 12 6 0 5.457641 7.928341 2.149255 13 6 0 4.960715 7.154503 4.513444 14 6 0 3.562378 6.916838 5.053811 15 6 0 2.450018 8.030573 4.955222 16 6 0 1.092105 7.559630 4.616752 17 6 0 0.152609 8.435602 4.211275 18 6 0 0.395087 9.854219 4.354266 19 6 0 1.684765 10.264456 4.333365 20 6 0 2.693082 9.394719 4.472200 21 6 0 3.118966 7.538266 6.306812 22 6 0 2.337690 6.872025 7.368987 23 6 0 1.066162 5.465771 8.879136 24 6 0 1.345607 6.720376 9.345927 25 6 0 0.942364 7.281871 10.649958 26 6 0 0.409153 6.470516 11.659461 27 6 0 0.024281 7.012879 12.874903 28 6 0 0.175018 8.386308 13.099506 29 6 0 0.713246 9.206756 12.102086 30 6 0 1.092511 8.653112 10.889360 31 6 0 -0.220060 8.952814 14.357616 32 1 0 4.145219 5.699405 0.373719 33 1 0 5.983065 8.833394 2.414280 34 1 0 0.855989 6.507995 4.712368 35 1 0 -0.443543 10.491750 4.629384 36 1 0 3.764683 8.310623 6.711806 37 1 0 0.507942 4.673839 9.356466 38 1 0 0.300761 5.402560 11.506671 39 1 0 -0.386271 6.377452 13.651153 40 1 0 0.830644 10.269932 12.278240 41 1 0 1.509693 9.282278 10.112400 42 1 0 5.360195 8.120778 4.807206 43 1 0 5.603750 6.364719 4.909675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227704 0.000000 3 F 5.951018 5.303510 0.000000 4 O 2.854397 4.920987 4.232131 0.000000 5 H 3.745859 5.079530 4.343002 0.978013 0.000000 6 N 7.611272 6.970971 4.047199 4.816575 4.108286 7 N 5.598011 5.957619 4.026951 2.744847 1.927638 8 N 5.648649 6.166594 2.987145 2.949629 2.510057 9 N 2.566249 5.587201 5.273840 4.211306 5.162873 10 N 9.354126 11.584418 12.169078 11.763938 12.726693 11 C 6.849979 6.457079 4.488028 4.014696 3.157005 12 C 6.914272 6.766983 3.022264 4.248981 3.759338 13 C 4.686049 6.135916 2.786075 2.416388 2.488806 14 C 3.358901 4.913396 2.985869 1.375246 1.905524 15 C 3.723166 3.689939 2.415294 2.490115 2.933939 16 C 3.611904 2.338421 3.611400 2.802519 3.143474 17 C 4.722240 1.343193 3.999817 4.126955 4.357746 18 C 5.639443 2.402986 3.561416 5.045465 5.311339 19 C 5.840376 3.592150 2.339940 4.874433 5.120120 20 C 5.123879 4.060812 1.350450 3.804035 4.058811 21 C 2.868290 4.871593 3.227193 2.398733 3.203645 22 C 1.742239 5.012979 4.640924 2.912957 3.868786 23 C 1.714210 6.003894 7.032090 4.523109 5.440843 24 C 2.542487 6.113576 6.600205 4.952433 5.915374 25 C 3.988995 7.097726 7.632433 6.409293 7.373628 26 C 4.704900 8.064043 8.980432 7.375076 8.331330 27 C 6.080142 9.111379 10.011872 8.709529 9.670610 28 C 6.765979 9.305313 9.877741 9.180388 10.144189 29 C 6.299486 8.492781 8.676391 8.434119 9.383836 30 C 4.982979 7.359840 7.470756 7.048871 7.997828 31 C 8.196767 10.547739 11.128453 10.608479 11.571703 32 H 7.363138 6.710936 5.452860 4.593621 3.651203 33 H 7.417545 7.262754 2.766852 4.940227 4.603647 34 H 3.020758 2.591228 4.492624 2.425443 2.778159 35 H 6.282902 2.661210 4.490347 6.025961 6.335519 36 H 3.733077 5.617408 2.999004 3.325888 4.055283 37 H 2.445814 6.604719 8.071146 5.293666 6.157291 38 H 4.432169 8.173718 9.337257 7.230748 8.160541 39 H 6.776735 9.925431 11.033268 9.501224 10.452846 40 H 7.123162 8.896494 8.801256 9.049874 9.978458 41 H 4.920415 6.861037 6.532621 6.602169 7.519118 42 H 5.270183 6.508277 2.254857 3.352176 3.524762 43 H 4.698169 6.962338 3.828429 2.595859 2.698591 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173655 6.618692 6.149699 0.000000 10 N 15.666576 14.235640 13.682890 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401104 12 C 1.323149 2.200119 1.340192 7.188607 14.596809 13 C 3.609627 2.432542 1.452941 4.917436 12.381542 14 C 4.478415 2.869713 2.437497 3.778672 11.382386 15 C 4.911394 3.727338 3.281421 3.578179 10.927059 16 C 5.527331 4.202528 4.193512 3.978665 11.036979 17 C 6.102087 5.145411 5.122084 4.764412 11.226952 18 C 6.364656 5.814773 5.491836 5.028401 11.068551 19 C 5.632748 5.337005 4.737343 4.990437 11.295134 20 C 4.746492 4.253770 3.529220 4.469490 11.371331 21 C 5.770680 4.327790 3.756944 2.409087 9.955452 22 C 7.078451 5.392368 5.045570 1.301664 8.877458 23 C 9.190179 7.256637 7.183300 2.307281 7.767150 24 C 9.293487 7.566186 7.257041 1.377052 6.865390 25 C 10.618733 8.979337 8.586964 2.459685 5.389610 26 C 11.799515 10.040443 9.745694 3.737180 4.831680 27 C 13.031806 11.342227 10.983290 4.876907 3.509229 28 C 13.201961 11.689301 11.194509 5.074799 2.595171 29 C 12.166689 10.801097 10.209814 4.230077 3.509818 30 C 10.841213 9.427663 8.869368 2.846581 4.832465 31 C 14.559370 13.095143 12.565325 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147440 33 H 2.151080 3.228111 2.128638 7.336141 14.520372 34 H 5.849484 4.196444 4.458589 4.075302 11.137832 35 H 7.393971 6.894899 6.575816 5.477518 10.799655 36 H 6.018210 4.873858 4.030773 2.576108 9.735308 37 H 10.051889 8.035401 8.076356 3.350222 7.729817 38 H 11.846271 9.955932 9.788958 4.091118 5.632962 39 H 13.943041 12.180169 11.882052 5.839029 3.491919 40 H 12.479737 11.274129 10.588538 4.862926 3.493084 41 H 10.062840 8.802001 8.150202 2.480902 5.648366 42 H 3.934185 3.308010 2.069213 4.966788 12.171087 43 H 4.155942 2.792355 2.085199 5.148986 12.511093 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612700 1.517837 0.000000 15 C 4.646103 4.114571 2.695601 1.577171 0.000000 16 C 5.023491 5.028159 3.891136 2.589681 1.476576 17 C 5.729960 5.714245 4.985018 3.826621 2.448590 18 C 6.294968 5.848122 5.306483 4.375991 2.812397 19 C 5.793000 4.945944 4.520629 3.905255 2.441834 20 C 4.866037 3.897323 3.187856 2.689579 1.467407 21 C 5.470623 4.786109 2.599131 1.467242 1.586396 22 C 6.606538 6.172154 3.887696 2.619524 2.679759 23 C 8.505415 8.404798 6.089222 4.792682 4.887778 24 C 8.791903 8.376162 6.050650 4.834762 4.713240 25 C 10.189386 9.647154 7.336223 6.189877 5.938315 26 C 11.280062 10.865381 8.500007 7.333256 7.179536 27 C 12.569749 12.058151 9.710944 8.584686 8.345134 28 C 12.873096 12.166505 9.906599 8.852500 8.463542 29 C 11.938601 11.099661 8.935336 7.939739 7.448319 30 C 10.575423 9.796382 7.606651 6.570276 6.119182 31 C 14.268192 13.502960 11.268633 10.247577 9.817580 32 H 1.080240 3.137377 4.463145 4.870842 5.412783 33 H 3.151286 1.079551 2.875824 4.062024 4.425306 34 H 5.110846 5.455468 4.160087 2.758310 2.217690 35 H 7.347040 6.895367 6.352690 5.385864 3.812645 36 H 5.942568 4.881508 2.756793 2.175434 2.211868 37 H 9.280277 9.329265 7.031056 5.733539 5.866027 38 H 11.216815 10.978808 8.584271 7.387191 7.378838 39 H 13.423963 12.994238 10.615639 9.476131 9.294975 40 H 12.359803 11.379301 9.330351 8.420094 7.827113 41 H 9.896449 8.990613 6.912691 5.949634 5.389570 42 H 4.146555 2.666689 1.086079 2.177713 2.915334 43 H 3.904358 3.175875 1.092818 2.119625 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639114 3.741090 4.073769 3.658351 2.644540 22 C 3.098238 4.146142 4.664304 4.598901 3.857675 23 C 4.748983 5.607442 6.339028 6.638831 6.124099 24 C 4.809751 5.543454 5.970020 6.148276 5.720228 25 C 6.041452 6.588736 6.822919 7.024693 6.759721 26 C 7.159075 7.707325 8.050810 8.348224 8.088511 27 C 8.344834 8.780607 8.989548 9.289124 9.132419 28 C 8.572139 8.888396 8.870312 9.091314 9.043669 29 C 7.673773 7.948200 7.781334 7.900355 7.884811 30 C 6.367207 6.747410 6.681057 6.777040 6.655205 31 C 9.927093 10.166348 10.062702 10.287583 10.315189 32 H 5.548447 6.176936 6.868095 6.524747 5.706277 33 H 5.513152 6.114053 6.002594 4.919981 3.920984 34 H 1.082049 2.112228 3.396747 3.865426 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326650 36 H 3.477918 4.394923 4.392592 3.714903 2.709138 37 H 5.579779 6.383582 7.202159 7.607329 7.135657 38 H 7.262931 7.902158 8.425146 8.775524 8.434709 39 H 9.230577 9.676656 9.956433 10.306268 10.140981 40 H 8.130959 8.300627 7.946817 7.990656 8.072727 41 H 5.774430 6.114067 5.892841 5.864517 5.764105 42 H 4.309031 5.251018 5.278472 4.281199 2.974667 43 H 4.676382 5.872925 6.294066 5.558644 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028428 2.508350 1.400610 27 C 7.279624 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209145 4.270242 2.794439 29 C 6.492808 5.521958 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295728 7.319561 9.048608 9.454138 10.879501 33 H 5.003222 6.456380 8.792678 8.603406 9.779687 34 H 2.953773 3.063589 4.300274 4.664193 5.988431 35 H 4.922226 5.323823 6.752783 6.298420 6.962139 36 H 1.085130 2.130201 4.480236 3.914001 4.953064 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288248 4.840335 2.737476 2.738094 2.162735 39 H 8.220312 6.865143 5.070786 4.653168 3.404471 40 H 6.953874 6.157737 5.889765 4.632817 3.404746 41 H 4.484845 3.744491 4.035268 2.679132 2.147664 42 H 2.758849 4.154231 6.486016 6.219166 7.372838 43 H 3.082751 4.119796 6.095444 6.159432 7.451209 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913051 13.228263 13.598809 12.713558 11.341170 33 H 11.051021 12.175632 12.169937 11.034672 9.786573 34 H 6.961549 8.220318 8.621825 7.868394 6.543142 35 H 8.143673 8.961585 8.749770 7.670115 6.702788 36 H 6.254987 7.325196 7.327628 6.258549 4.970891 37 H 2.922600 4.252580 5.282387 5.303575 4.304195 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735870 9.783599 8.717153 7.449101 43 H 8.517901 9.746560 10.031514 9.150135 7.832283 31 32 33 34 35 31 C 0.000000 32 H 15.006322 0.000000 33 H 13.458689 4.166948 0.000000 34 H 10.008288 5.504246 6.080757 0.000000 35 H 9.851740 7.882512 6.997008 4.191179 0.000000 36 H 8.645750 6.865466 4.864488 3.963297 5.177158 37 H 6.622017 9.745323 9.771019 5.005288 7.556370 38 H 4.582952 11.781791 11.257477 6.905999 8.587836 39 H 2.675669 14.045796 13.147905 9.025637 9.915799 40 H 2.676301 13.175498 11.220909 8.449570 7.757433 41 H 4.595917 10.706301 8.914797 6.106089 5.944865 42 H 11.092424 5.195673 2.573302 4.785179 6.271882 43 H 11.396429 4.810910 3.530614 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591382 2.279767 0.000000 39 H 8.313970 4.705980 2.453819 0.000000 40 H 6.590346 6.321167 4.956552 4.303159 0.000000 41 H 4.194416 4.776259 4.296245 4.955347 2.475365 42 H 2.491828 7.491430 8.824365 10.690017 8.997335 43 H 3.227443 6.971390 8.518674 10.596884 9.608796 41 42 43 41 H 0.000000 42 H 6.657367 0.000000 43 H 7.234763 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258423 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8531475302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8190001054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000022 0.000021 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3201 1151. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001269 -0.000000270 -0.000000115 2 9 -0.000000314 -0.000001711 0.000000031 3 9 -0.000001170 0.000001179 0.000000052 4 8 0.000001226 0.000000931 -0.000000154 5 1 0.000001251 0.000000770 -0.000000106 6 7 0.000000137 0.000002049 -0.000000048 7 7 0.000000871 0.000001467 -0.000000117 8 7 0.000000203 0.000001808 -0.000000072 9 7 0.000000103 -0.000000176 -0.000000116 10 7 -0.000001009 -0.000001968 0.000000095 11 6 0.000000622 0.000001590 0.000000049 12 6 -0.000000166 0.000002041 -0.000000004 13 6 0.000000230 0.000001844 0.000000024 14 6 -0.000000075 0.000000097 -0.000000052 15 6 0.000000091 0.000000699 0.000000229 16 6 -0.000000061 -0.000000452 0.000000012 17 6 -0.000000386 -0.000001115 0.000000005 18 6 -0.000001329 -0.000000781 0.000000032 19 6 -0.000001563 -0.000000114 0.000000098 20 6 -0.000001052 0.000000262 0.000000174 21 6 0.000000121 0.000000708 -0.000000189 22 6 0.000000413 0.000000148 0.000000047 23 6 0.000001320 -0.000000741 -0.000000127 24 6 0.000000396 -0.000000604 0.000000013 25 6 0.000000210 -0.000000823 -0.000000008 26 6 0.000000665 -0.000001250 -0.000000086 27 6 0.000000329 -0.000001426 0.000000023 28 6 -0.000000448 -0.000001477 0.000000009 29 6 -0.000000886 -0.000001072 0.000000142 30 6 -0.000000607 -0.000000889 0.000000029 31 6 -0.000000750 -0.000001698 0.000000098 32 1 0.000001063 0.000001454 -0.000000110 33 1 -0.000000728 0.000002391 0.000000087 34 1 0.000000609 -0.000000639 -0.000000074 35 1 -0.000001617 -0.000001371 0.000000212 36 1 -0.000000401 0.000000857 0.000000108 37 1 0.000001595 -0.000001052 -0.000000145 38 1 0.000001188 -0.000001289 -0.000000130 39 1 0.000000658 -0.000001780 -0.000000083 40 1 -0.000001480 -0.000001033 0.000000142 41 1 -0.000000934 -0.000000522 0.000000079 42 1 -0.000000341 0.000001922 0.000000009 43 1 0.000000748 0.000002037 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000892 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 0.000000052 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 87 DE= 1.55D-11 DEPred=-2.53D-11 R=-6.10D-01 Trust test=-6.10D-01 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00209 0.00283 0.01010 0.01079 Eigenvalues --- 0.01230 0.01466 0.01516 0.01592 0.01808 Eigenvalues --- 0.01882 0.01911 0.01992 0.02035 0.02100 Eigenvalues --- 0.02105 0.02151 0.02160 0.02173 0.02193 Eigenvalues --- 0.02206 0.02212 0.02229 0.02260 0.02410 Eigenvalues --- 0.02464 0.02497 0.02550 0.02600 0.02719 Eigenvalues --- 0.02829 0.03437 0.04935 0.05304 0.05472 Eigenvalues --- 0.05622 0.05947 0.06572 0.06832 0.07310 Eigenvalues --- 0.07613 0.08385 0.09136 0.10132 0.12200 Eigenvalues --- 0.13033 0.15274 0.15808 0.15919 0.15964 Eigenvalues --- 0.15999 0.16003 0.16008 0.16036 0.16120 Eigenvalues --- 0.16669 0.17701 0.18783 0.20360 0.21119 Eigenvalues --- 0.22013 0.22352 0.22851 0.22999 0.23893 Eigenvalues --- 0.23980 0.24296 0.24533 0.24666 0.24984 Eigenvalues --- 0.25019 0.25603 0.25959 0.26214 0.27710 Eigenvalues --- 0.28973 0.30122 0.30572 0.31259 0.32408 Eigenvalues --- 0.32858 0.33277 0.34354 0.34756 0.34991 Eigenvalues --- 0.35077 0.35173 0.35249 0.35361 0.35419 Eigenvalues --- 0.35459 0.35481 0.35638 0.35670 0.35790 Eigenvalues --- 0.35995 0.36055 0.36484 0.40522 0.41026 Eigenvalues --- 0.42114 0.42553 0.44256 0.45825 0.46468 Eigenvalues --- 0.46675 0.47873 0.48701 0.48951 0.49966 Eigenvalues --- 0.50598 0.51074 0.52055 0.52519 0.53582 Eigenvalues --- 0.55027 0.56759 0.57498 0.58276 0.61251 Eigenvalues --- 0.64484 0.67212 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.95529232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41345515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 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R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11312 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.421067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726228 5.241573 7.313075 2 9 0 -1.081854 8.017178 3.886813 3 9 0 3.941653 9.708349 4.064323 4 8 0 3.113916 5.632917 4.849588 5 1 0 3.282490 5.418423 3.910395 6 7 0 5.207449 7.486111 0.927571 7 7 0 4.350378 6.048701 2.434536 8 7 0 4.957714 7.084145 3.062224 9 7 0 2.066875 7.504840 8.473770 10 7 0 -0.539461 9.410683 15.374395 11 6 0 4.524244 6.338770 1.157631 12 6 0 5.457654 7.928352 2.149268 13 6 0 4.960713 7.154525 4.513456 14 6 0 3.562374 6.916849 5.053813 15 6 0 2.450002 8.030567 4.955208 16 6 0 1.092098 7.559608 4.616726 17 6 0 0.152595 8.435567 4.211241 18 6 0 0.395053 9.854188 4.354233 19 6 0 1.684727 10.264438 4.333340 20 6 0 2.693054 9.394715 4.472182 21 6 0 3.118944 7.538279 6.306808 22 6 0 2.337672 6.872036 7.368982 23 6 0 1.066135 5.465784 8.879128 24 6 0 1.345594 6.720383 9.345926 25 6 0 0.942365 7.281874 10.649962 26 6 0 0.409102 6.470527 11.659446 27 6 0 0.024244 7.012888 12.874893 28 6 0 0.175047 8.386305 13.099524 29 6 0 0.713326 9.206744 12.102124 30 6 0 1.092576 8.653103 10.889392 31 6 0 -0.220017 8.952807 14.357640 32 1 0 4.145262 5.699398 0.373733 33 1 0 5.983071 8.833410 2.414292 34 1 0 0.855994 6.507969 4.712340 35 1 0 -0.443585 10.491709 4.629348 36 1 0 3.764648 8.310648 6.711802 37 1 0 0.507911 4.673853 9.356454 38 1 0 0.300654 5.402580 11.506634 39 1 0 -0.386350 6.377466 13.651126 40 1 0 0.830776 10.269911 12.278298 41 1 0 1.509797 9.282263 10.112448 42 1 0 5.360180 8.120807 4.807215 43 1 0 5.603753 6.364751 4.909698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227674 0.000000 3 F 5.951015 5.303507 0.000000 4 O 2.854400 4.920988 4.232131 0.000000 5 H 3.745859 5.079526 4.343001 0.978013 0.000000 6 N 7.611275 6.970974 4.047196 4.816578 4.108289 7 N 5.598014 5.957613 4.026945 2.744848 1.927639 8 N 5.648655 6.166594 2.987145 2.949630 2.510059 9 N 2.566249 5.587233 5.273848 4.211305 5.162873 10 N 9.354128 11.584498 12.169088 11.763938 12.726695 11 C 6.849980 6.457076 4.488022 4.014698 3.157008 12 C 6.914277 6.766988 3.022266 4.248983 3.759342 13 C 4.686058 6.135916 2.786077 2.416388 2.488808 14 C 3.358905 4.913397 2.985870 1.375246 1.905524 15 C 3.723154 3.689940 2.415295 2.490113 2.933934 16 C 3.611884 2.338421 3.611399 2.802518 3.143468 17 C 4.722212 1.343193 3.999815 4.126955 4.357742 18 C 5.639414 2.402986 3.561416 5.045465 5.311337 19 C 5.840352 3.592149 2.339940 4.874431 5.120117 20 C 5.123866 4.060812 1.350449 3.804034 4.058809 21 C 2.868291 4.871594 3.227195 2.398733 3.203644 22 C 1.742239 5.012985 4.640927 2.912957 3.868786 23 C 1.714210 6.003888 7.032091 4.523111 5.440844 24 C 2.542487 6.113599 6.600211 4.952433 5.915375 25 C 3.988996 7.097769 7.632441 6.409293 7.373629 26 C 4.704901 8.064050 8.980440 7.375078 8.331331 27 C 6.080142 9.111402 10.011881 8.709531 9.670612 28 C 6.765980 9.305380 9.877751 9.180388 10.144191 29 C 6.299487 8.492884 8.676402 8.434118 9.383838 30 C 4.982981 7.359937 7.470766 7.048870 7.997830 31 C 8.196769 10.547814 11.128463 10.608479 11.571705 32 H 7.363138 6.710930 5.452853 4.593623 3.651205 33 H 7.417552 7.262762 2.766859 4.940230 4.603650 34 H 3.020743 2.591228 4.492622 2.425441 2.778149 35 H 6.282865 2.661212 4.490347 6.025959 6.335516 36 H 3.733082 5.617408 2.999007 3.325888 4.055283 37 H 2.445813 6.604707 8.071145 5.293667 6.157292 38 H 4.432169 8.173685 9.337265 7.230751 8.160543 39 H 6.776735 9.925432 11.033276 9.501226 10.452847 40 H 7.123163 8.896628 8.801267 9.049872 9.978459 41 H 4.920417 6.861168 6.532632 6.602167 7.519120 42 H 5.270192 6.508278 2.254861 3.352177 3.524764 43 H 4.698186 6.962339 3.828432 2.595859 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618691 6.149697 0.000000 10 N 15.666578 14.235638 13.682882 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401108 12 C 1.323149 2.200119 1.340192 7.188608 14.596804 13 C 3.609627 2.432543 1.452941 4.917429 12.381524 14 C 4.478416 2.869712 2.437497 3.778671 11.382384 15 C 4.911395 3.727332 3.281420 3.578192 10.927080 16 C 5.527330 4.202520 4.193510 3.978691 11.037025 17 C 6.102090 5.145405 5.122085 4.764439 11.227012 18 C 6.364664 5.814771 5.491839 5.028421 11.068604 19 C 5.632756 5.337002 4.737346 4.990449 11.295167 20 C 4.746495 4.253766 3.529220 4.469501 11.371352 21 C 5.770681 4.327789 3.756945 2.409086 9.955449 22 C 7.078453 5.392367 5.045570 1.301664 8.877458 23 C 9.190183 7.256639 7.183303 2.307281 7.767153 24 C 9.293490 7.566187 7.257040 1.377053 6.865391 25 C 10.618736 8.979337 8.586961 2.459685 5.389610 26 C 11.799521 10.040446 9.745697 3.737184 4.831680 27 C 13.031810 11.342229 10.983291 4.876909 3.509230 28 C 13.201964 11.689300 11.194503 5.074799 2.595171 29 C 12.166690 10.801094 10.209801 4.230073 3.509818 30 C 10.841215 9.427660 8.869356 2.846576 4.832465 31 C 14.559373 13.095142 12.565318 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147450 33 H 2.151080 3.228111 2.128639 7.336141 14.520363 34 H 5.849478 4.196431 4.458583 4.075334 11.137884 35 H 7.393981 6.894897 6.575819 5.477534 10.799714 36 H 6.018211 4.873857 4.030773 2.576100 9.735294 37 H 10.051892 8.035404 8.076360 3.350222 7.729822 38 H 11.846279 9.955938 9.788970 4.091124 5.632962 39 H 13.943046 12.180171 11.882056 5.839032 3.491920 40 H 12.479737 11.274124 10.588520 4.862920 3.493084 41 H 10.062840 8.801997 8.150185 2.480893 5.648366 42 H 3.934185 3.308009 2.069213 4.966779 12.171065 43 H 4.155941 2.792358 2.085199 5.148973 12.511062 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612701 1.517836 0.000000 15 C 4.646100 4.114574 2.695600 1.577169 0.000000 16 C 5.023486 5.028161 3.891136 2.589681 1.476576 17 C 5.729958 5.714251 4.985018 3.826621 2.448590 18 C 6.294970 5.848132 5.306485 4.375990 2.812397 19 C 5.793001 4.945954 4.520629 3.905252 2.441832 20 C 4.866036 3.897328 3.187857 2.689578 1.467408 21 C 5.470623 4.786111 2.599132 1.467242 1.586396 22 C 6.606539 6.172156 3.887695 2.619525 2.679761 23 C 8.505418 8.404802 6.089226 4.792685 4.887775 24 C 8.791906 8.376163 6.050646 4.834763 4.713248 25 C 10.189390 9.647154 7.336215 6.189877 5.938328 26 C 11.280065 10.865386 8.500011 7.333260 7.179541 27 C 12.569753 12.058154 9.710943 8.584689 8.345142 28 C 12.873100 12.166502 9.906585 8.852499 8.463560 29 C 11.938606 11.099653 8.935310 7.939734 7.448345 30 C 10.575427 9.796374 7.606627 6.570271 6.119207 31 C 14.268197 13.502955 11.268617 10.247575 9.817599 32 H 1.080240 3.137377 4.463145 4.870842 5.412778 33 H 3.151286 1.079551 2.875824 4.062026 4.425312 34 H 5.110836 5.455465 4.160085 2.758311 2.217691 35 H 7.347044 6.895377 6.352690 5.385861 3.812644 36 H 5.942567 4.881510 2.756794 2.175434 2.211868 37 H 9.280280 9.329269 7.031060 5.733541 5.866023 38 H 11.216819 10.978820 8.584288 7.387200 7.378835 39 H 13.423966 12.994244 10.615645 9.476135 9.294979 40 H 12.359807 11.379287 9.330315 8.420085 7.827146 41 H 9.896453 8.990600 6.912655 5.949625 5.389606 42 H 4.146554 2.666688 1.086080 2.177712 2.915335 43 H 3.904360 3.175873 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639117 3.741090 4.073765 3.658346 2.644539 22 C 3.098246 4.146146 4.664302 4.598897 3.857675 23 C 4.748983 5.607435 6.339015 6.638819 6.124094 24 C 4.809770 5.543473 5.970030 6.148280 5.720234 25 C 6.041482 6.588769 6.822944 7.024707 6.759732 26 C 7.159084 7.707330 8.050807 8.348221 8.088515 27 C 8.344852 8.780624 8.989558 9.289129 9.132426 28 C 8.572180 8.888447 8.870355 9.091341 9.043687 29 C 7.673833 7.948281 7.781408 7.900401 7.884838 30 C 6.367266 6.747488 6.681127 6.777083 6.655231 31 C 9.927137 10.166404 10.062751 10.287614 10.315209 32 H 5.548439 6.176931 6.868094 6.524747 5.706273 33 H 5.513157 6.114062 6.002608 4.919995 3.920993 34 H 1.082049 2.112228 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477920 4.394922 4.392587 3.714895 2.709135 37 H 5.579775 6.383570 7.202141 7.607313 7.135650 38 H 7.262919 7.902132 8.425116 8.775504 8.434704 39 H 9.230583 9.676656 9.956426 10.306262 10.140983 40 H 8.131035 8.300732 7.946917 7.990721 8.072763 41 H 5.774511 6.114175 5.892944 5.864584 5.764143 42 H 4.309031 5.251019 5.278474 4.281199 2.974668 43 H 4.676382 5.872926 6.294066 5.558644 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612473 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721088 3.028427 2.508350 1.400610 27 C 7.279626 5.973847 4.409672 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492801 5.521955 4.950450 3.765419 2.422056 30 C 5.133136 4.137119 3.768404 2.486305 1.400057 31 C 8.829804 7.727400 6.620242 5.705448 4.229659 32 H 6.295728 7.319561 9.048610 9.454142 10.879507 33 H 5.003225 6.456383 8.792682 8.603407 9.779686 34 H 2.953779 3.063603 4.300282 4.664220 5.988468 35 H 4.922218 5.323816 6.752762 6.298425 6.962161 36 H 1.085130 2.130200 4.480237 3.913997 4.953056 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288257 4.840342 2.737471 2.738096 2.162736 39 H 8.220316 6.865146 5.070784 4.653168 3.404471 40 H 6.953864 6.157733 5.889770 4.632817 3.404746 41 H 4.484833 3.744486 4.035273 2.679132 2.147664 42 H 2.758850 4.154231 6.486019 6.219162 7.372828 43 H 3.082752 4.119794 6.095449 6.159424 7.451194 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598817 12.713568 11.341180 33 H 11.051028 12.175636 12.169931 11.034658 9.786561 34 H 6.961566 8.220343 8.621872 7.868459 6.543206 35 H 8.143663 8.961589 8.749817 7.670199 6.702866 36 H 6.254991 7.325196 7.327615 6.258524 4.970865 37 H 2.922596 4.252579 5.282392 5.303583 4.304203 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613342 9.735868 9.783581 8.717121 7.449071 43 H 8.517904 9.746556 10.031489 9.150093 7.832242 31 32 33 34 35 31 C 0.000000 32 H 15.006331 0.000000 33 H 13.458681 4.166948 0.000000 34 H 10.008339 5.504233 6.080758 0.000000 35 H 9.851794 7.882514 6.997024 4.191178 0.000000 36 H 8.645736 6.865465 4.864491 3.963302 5.177148 37 H 6.622022 9.745325 9.771024 5.005292 7.556343 38 H 4.582951 11.781791 11.257493 6.905992 8.587793 39 H 2.675670 14.045799 13.147913 9.025650 9.915783 40 H 2.676301 13.175511 11.220887 8.449649 7.757553 41 H 4.595917 10.706314 8.914777 6.106171 5.944984 42 H 11.092404 5.195673 2.573301 4.785179 6.271882 43 H 11.396400 4.810912 3.530611 4.754017 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591398 2.279752 0.000000 39 H 8.313976 4.705976 2.453818 0.000000 40 H 6.590311 6.321177 4.956552 4.303159 0.000000 41 H 4.194375 4.776269 4.296246 4.955347 2.475364 42 H 2.491829 7.491434 8.824385 10.690023 8.997290 43 H 3.227445 6.971398 8.518697 10.596890 9.608739 41 42 43 41 H 0.000000 42 H 6.657321 0.000000 43 H 7.234705 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258413 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525089944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8183615866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000016 -0.000022 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001281 -0.000000382 -0.000000126 2 9 -0.000000182 -0.000001661 0.000000006 3 9 -0.000001095 0.000001186 0.000000088 4 8 0.000001353 0.000000994 -0.000000236 5 1 0.000001246 0.000000757 -0.000000026 6 7 0.000000201 0.000002065 -0.000000031 7 7 0.000000959 0.000001471 -0.000000175 8 7 0.000000183 0.000001831 0.000000098 9 7 0.000000008 -0.000000081 -0.000000075 10 7 -0.000001035 -0.000001922 0.000000181 11 6 0.000000497 0.000001522 0.000000059 12 6 -0.000000209 0.000002090 -0.000000119 13 6 0.000000330 0.000001935 -0.000000063 14 6 -0.000000279 -0.000000401 0.000000021 15 6 0.000000165 0.000001184 0.000000048 16 6 -0.000000061 -0.000000468 0.000000085 17 6 -0.000000597 -0.000001218 0.000000075 18 6 -0.000001166 -0.000000784 0.000000215 19 6 -0.000001493 -0.000000020 0.000000013 20 6 -0.000001335 0.000000077 0.000000135 21 6 0.000000356 0.000000704 -0.000000267 22 6 0.000000275 0.000000078 0.000000095 23 6 0.000001356 -0.000000723 -0.000000210 24 6 0.000000416 -0.000000608 0.000000020 25 6 0.000000168 -0.000000836 -0.000000020 26 6 0.000000653 -0.000001260 -0.000000135 27 6 0.000000305 -0.000001388 0.000000098 28 6 -0.000000448 -0.000001490 0.000000019 29 6 -0.000000913 -0.000001035 0.000000125 30 6 -0.000000584 -0.000000870 0.000000071 31 6 -0.000000709 -0.000001789 -0.000000038 32 1 0.000001064 0.000001452 -0.000000101 33 1 -0.000000714 0.000002387 0.000000133 34 1 0.000000610 -0.000000630 -0.000000058 35 1 -0.000001672 -0.000001351 0.000000105 36 1 -0.000000409 0.000000845 0.000000135 37 1 0.000001625 -0.000001020 -0.000000146 38 1 0.000001263 -0.000001274 -0.000000097 39 1 0.000000722 -0.000001774 -0.000000069 40 1 -0.000001526 -0.000001053 0.000000130 41 1 -0.000000972 -0.000000529 0.000000070 42 1 -0.000000355 0.000001934 0.000000023 43 1 0.000000718 0.000002055 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000070 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 88 DE= -1.46D-11 DEPred=-1.42D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00223 0.00272 0.01007 0.01083 Eigenvalues --- 0.01221 0.01439 0.01514 0.01591 0.01809 Eigenvalues --- 0.01882 0.01907 0.01988 0.02033 0.02099 Eigenvalues --- 0.02104 0.02150 0.02159 0.02161 0.02193 Eigenvalues --- 0.02206 0.02212 0.02227 0.02259 0.02404 Eigenvalues --- 0.02467 0.02501 0.02550 0.02600 0.02714 Eigenvalues --- 0.02846 0.03438 0.04837 0.05279 0.05477 Eigenvalues --- 0.05650 0.05933 0.06572 0.06804 0.07302 Eigenvalues --- 0.07591 0.08385 0.09128 0.10132 0.12226 Eigenvalues --- 0.13018 0.15212 0.15797 0.15914 0.15962 Eigenvalues --- 0.15999 0.16001 0.16006 0.16038 0.16121 Eigenvalues --- 0.16693 0.17677 0.18764 0.20463 0.21175 Eigenvalues --- 0.22008 0.22345 0.22843 0.23008 0.23894 Eigenvalues --- 0.23971 0.24299 0.24479 0.24670 0.24983 Eigenvalues --- 0.25017 0.25593 0.25957 0.26206 0.27624 Eigenvalues --- 0.29031 0.30061 0.30476 0.31340 0.32408 Eigenvalues --- 0.32911 0.33269 0.34337 0.34763 0.34992 Eigenvalues --- 0.35065 0.35176 0.35252 0.35364 0.35420 Eigenvalues --- 0.35464 0.35485 0.35643 0.35669 0.35792 Eigenvalues --- 0.35995 0.36057 0.36525 0.40486 0.41080 Eigenvalues --- 0.42106 0.42553 0.44172 0.45827 0.46397 Eigenvalues --- 0.46677 0.47869 0.48685 0.48914 0.50004 Eigenvalues --- 0.50447 0.51103 0.52067 0.52562 0.53577 Eigenvalues --- 0.55047 0.56737 0.57466 0.58239 0.61201 Eigenvalues --- 0.64482 0.67171 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.39084671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58950498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 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2.09529 A7 2.27724 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000047 0.000004 NO Predicted change in Energy=-2.401509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726267 5.241553 7.313090 2 9 0 -1.081844 8.017230 3.886854 3 9 0 3.941689 9.708341 4.064349 4 8 0 3.113901 5.632914 4.849577 5 1 0 3.282469 5.418423 3.910381 6 7 0 5.207419 7.486110 0.927557 7 7 0 4.350351 6.048697 2.434521 8 7 0 4.957700 7.084132 3.062210 9 7 0 2.066882 7.504834 8.473769 10 7 0 -0.539518 9.410692 15.374367 11 6 0 4.524206 6.338773 1.157616 12 6 0 5.457639 7.928341 2.149255 13 6 0 4.960714 7.154500 4.513443 14 6 0 3.562377 6.916836 5.053812 15 6 0 2.450019 8.030575 4.955227 16 6 0 1.092106 7.559634 4.616758 17 6 0 0.152613 8.435604 4.211274 18 6 0 0.395091 9.854222 4.354256 19 6 0 1.684770 10.264458 4.333359 20 6 0 2.693085 9.394719 4.472203 21 6 0 3.118969 7.538264 6.306813 22 6 0 2.337692 6.872024 7.368988 23 6 0 1.066165 5.465769 8.879139 24 6 0 1.345607 6.720375 9.345927 25 6 0 0.942363 7.281870 10.649958 26 6 0 0.409158 6.470514 11.659464 27 6 0 0.024286 7.012878 12.874906 28 6 0 0.175017 8.386308 13.099506 29 6 0 0.713238 9.206757 12.102083 30 6 0 1.092503 8.653113 10.889358 31 6 0 -0.220062 8.952814 14.357616 32 1 0 4.145212 5.699410 0.373717 33 1 0 5.983066 8.833393 2.414282 34 1 0 0.855988 6.507999 4.712380 35 1 0 -0.443539 10.491755 4.629366 36 1 0 3.764689 8.310617 6.711809 37 1 0 0.507946 4.673837 9.356469 38 1 0 0.300771 5.402557 11.506676 39 1 0 -0.386261 6.377450 13.651157 40 1 0 0.830631 10.269934 12.278235 41 1 0 1.509680 9.282279 10.112395 42 1 0 5.360194 8.120775 4.807206 43 1 0 5.603749 6.364716 4.909673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227711 0.000000 3 F 5.951018 5.303512 0.000000 4 O 2.854398 4.920983 4.232130 0.000000 5 H 3.745861 5.079525 4.343003 0.978013 0.000000 6 N 7.611273 6.970965 4.047202 4.816575 4.108285 7 N 5.598011 5.957611 4.026952 2.744846 1.927636 8 N 5.648649 6.166587 2.987145 2.949629 2.510056 9 N 2.566249 5.587201 5.273835 4.211307 5.162874 10 N 9.354126 11.584420 12.169072 11.763940 12.726694 11 C 6.849979 6.457070 4.488030 4.014695 3.157004 12 C 6.914272 6.766978 3.022266 4.248980 3.759337 13 C 4.686047 6.135912 2.786072 2.416388 2.488806 14 C 3.358900 4.913394 2.985870 1.375245 1.905524 15 C 3.723168 3.689939 2.415293 2.490117 2.933942 16 C 3.611906 2.338421 3.611402 2.802518 3.143475 17 C 4.722247 1.343193 3.999819 4.126952 4.357742 18 C 5.639454 2.402986 3.561416 5.045464 5.311335 19 C 5.840384 3.592151 2.339939 4.874433 5.120118 20 C 5.123882 4.060812 1.350450 3.804035 4.058811 21 C 2.868290 4.871595 3.227190 2.398734 3.203645 22 C 1.742239 5.012981 4.640921 2.912958 3.868788 23 C 1.714210 6.003899 7.032088 4.523110 5.440845 24 C 2.542487 6.113577 6.600201 4.952434 5.915376 25 C 3.988995 7.097727 7.632428 6.409294 7.373630 26 C 4.704900 8.064048 8.980427 7.375078 8.331332 27 C 6.080142 9.111384 10.011867 8.709531 9.670612 28 C 6.765979 9.305314 9.877735 9.180389 10.144191 29 C 6.299486 8.492778 8.676385 8.434120 9.383837 30 C 4.982979 7.359836 7.470751 7.048872 7.997829 31 C 8.196767 10.547741 11.128447 10.608480 11.571704 32 H 7.363140 6.710927 5.452863 4.593620 3.651202 33 H 7.417545 7.262750 2.766853 4.940226 4.603646 34 H 3.020756 2.591228 4.492626 2.425442 2.778162 35 H 6.282918 2.661208 4.490347 6.025962 6.335517 36 H 3.733076 5.617413 2.999001 3.325888 4.055283 37 H 2.445814 6.604725 8.071144 5.293667 6.157293 38 H 4.432169 8.173727 9.337253 7.230749 8.160543 39 H 6.776735 9.925438 11.033263 9.501226 10.452848 40 H 7.123162 8.896488 8.801250 9.049875 9.978459 41 H 4.920415 6.861028 6.532615 6.602170 7.519118 42 H 5.270180 6.508273 2.254852 3.352176 3.524762 43 H 4.698167 6.962335 3.828426 2.595860 2.698591 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173655 6.618692 6.149698 0.000000 10 N 15.666575 14.235639 13.682890 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401103 12 C 1.323149 2.200119 1.340192 7.188607 14.596809 13 C 3.609627 2.432542 1.452941 4.917436 12.381543 14 C 4.478416 2.869713 2.437497 3.778671 11.382386 15 C 4.911397 3.727340 3.281422 3.578175 10.927055 16 C 5.527332 4.202528 4.193511 3.978659 11.036973 17 C 6.102081 5.145404 5.122079 4.764413 11.226953 18 C 6.364646 5.814764 5.491828 5.028409 11.068561 19 C 5.632740 5.336998 4.737338 4.990444 11.295141 20 C 4.746490 4.253768 3.529217 4.469489 11.371330 21 C 5.770679 4.327789 3.756943 2.409087 9.955452 22 C 7.078451 5.392368 5.045569 1.301664 8.877458 23 C 9.190180 7.256637 7.183300 2.307281 7.767150 24 C 9.293487 7.566186 7.257040 1.377053 6.865390 25 C 10.618732 8.979337 8.586963 2.459685 5.389610 26 C 11.799515 10.040443 9.745693 3.737180 4.831680 27 C 13.031805 11.342227 10.983289 4.876907 3.509229 28 C 13.201960 11.689300 11.194509 5.074799 2.595171 29 C 12.166689 10.801097 10.209814 4.230077 3.509818 30 C 10.841213 9.427662 8.869368 2.846581 4.832466 31 C 14.559369 13.095142 12.565324 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555107 16.147439 33 H 2.151080 3.228111 2.128638 7.336140 14.520371 34 H 5.849490 4.196447 4.458591 4.075291 11.137819 35 H 7.393958 6.894889 6.575809 5.477531 10.799673 36 H 6.018210 4.873856 4.030771 2.576109 9.735310 37 H 10.051889 8.035402 8.076356 3.350222 7.729817 38 H 11.846271 9.955932 9.788957 4.091117 5.632962 39 H 13.943041 12.180169 11.882050 5.839029 3.491918 40 H 12.479736 11.274128 10.588538 4.862926 3.493084 41 H 10.062839 8.802001 8.150203 2.480903 5.648367 42 H 3.934185 3.308009 2.069213 4.966787 12.171087 43 H 4.155941 2.792356 2.085199 5.148989 12.511096 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612701 1.517837 0.000000 15 C 4.646106 4.114573 2.695601 1.577173 0.000000 16 C 5.023492 5.028160 3.891135 2.589680 1.476575 17 C 5.729953 5.714240 4.985014 3.826620 2.448590 18 C 6.294957 5.848114 5.306481 4.375993 2.812398 19 C 5.792991 4.945937 4.520628 3.905257 2.441835 20 C 4.866035 3.897321 3.187855 2.689581 1.467407 21 C 5.470622 4.786108 2.599130 1.467241 1.586396 22 C 6.606538 6.172154 3.887695 2.619524 2.679758 23 C 8.505416 8.404798 6.089221 4.792681 4.887777 24 C 8.791903 8.376161 6.050650 4.834762 4.713237 25 C 10.189386 9.647154 7.336223 6.189877 5.938312 26 C 11.280062 10.865380 8.500006 7.333255 7.179533 27 C 12.569749 12.058150 9.710944 8.584686 8.345130 28 C 12.873095 12.166504 9.906600 8.852500 8.463537 29 C 11.938600 11.099661 8.935338 7.939739 7.448313 30 C 10.575422 9.796382 7.606654 6.570276 6.119176 31 C 14.268192 13.502959 11.268634 10.247576 9.817575 32 H 1.080240 3.137377 4.463145 4.870843 5.412785 33 H 3.151287 1.079551 2.875824 4.062025 4.425306 34 H 5.110852 5.455472 4.160086 2.758308 2.217690 35 H 7.347028 6.895357 6.352689 5.385868 3.812647 36 H 5.942567 4.881507 2.756790 2.175434 2.211868 37 H 9.280278 9.329265 7.031055 5.733538 5.866027 38 H 11.216815 10.978807 8.584269 7.387189 7.378837 39 H 13.423963 12.994237 10.615638 9.476130 9.294973 40 H 12.359801 11.379301 9.330354 8.420095 7.827106 41 H 9.896447 8.990613 6.912694 5.949635 5.389562 42 H 4.146555 2.666689 1.086079 2.177713 2.915333 43 H 3.904358 3.175874 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639113 3.741093 4.073776 3.658358 2.644542 22 C 3.098236 4.146145 4.664313 4.598909 3.857676 23 C 4.748983 5.607447 6.339039 6.638840 6.124100 24 C 4.809747 5.543457 5.970030 6.148284 5.720228 25 C 6.041447 6.588737 6.822929 7.024700 6.759720 26 C 7.159072 7.707330 8.050822 8.348234 8.088512 27 C 8.344830 8.780611 8.989560 9.289133 9.132419 28 C 8.572133 8.888397 8.870321 9.091322 9.043668 29 C 7.673764 7.948198 7.781340 7.900359 7.884808 30 C 6.367198 6.747408 6.681062 6.777044 6.655203 31 C 9.927087 10.166349 10.062711 10.287590 10.315188 32 H 5.548449 6.176929 6.868083 6.524738 5.706275 33 H 5.513152 6.114049 6.002587 4.919975 3.920982 34 H 1.082050 2.112228 3.396746 3.865427 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477918 4.394928 4.392603 3.714913 2.709142 37 H 5.579779 6.383587 7.202170 7.607338 7.135659 38 H 7.262931 7.902165 8.425160 8.775534 8.434710 39 H 9.230575 9.676662 9.956446 10.306278 10.140981 40 H 8.130949 8.300622 7.946820 7.990659 8.072724 41 H 5.774418 6.114059 5.892842 5.864519 5.764101 42 H 4.309028 5.251015 5.278470 4.281197 2.974665 43 H 4.676382 5.872923 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028429 2.508350 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451624 6.309442 5.209145 4.270242 2.794439 29 C 6.492808 5.521958 4.950447 3.765419 2.422056 30 C 5.133144 4.137122 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295728 7.319561 9.048608 9.454138 10.879501 33 H 5.003220 6.456379 8.792677 8.603405 9.779686 34 H 2.953768 3.063581 4.300267 4.664182 5.988420 35 H 4.922236 5.323837 6.752801 6.298437 6.962156 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288247 4.840334 2.737476 2.738094 2.162735 39 H 8.220311 6.865142 5.070786 4.653168 3.404471 40 H 6.953876 6.157737 5.889765 4.632817 3.404746 41 H 4.484847 3.744492 4.035267 2.679132 2.147664 42 H 2.758846 4.154230 6.486014 6.219166 7.372838 43 H 3.082750 4.119796 6.095443 6.159434 7.451212 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913051 13.228263 13.598808 12.713556 11.341168 33 H 11.051020 12.175631 12.169936 11.034672 9.786573 34 H 6.961540 8.220308 8.621812 7.868379 6.543127 35 H 8.143694 8.961605 8.749788 7.670127 6.702800 36 H 6.254986 7.325197 7.327629 6.258552 4.970895 37 H 2.922601 4.252580 5.282387 5.303575 4.304195 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613336 9.735868 9.783599 8.717155 7.449103 43 H 8.517902 9.746562 10.031517 9.150140 7.832288 31 32 33 34 35 31 C 0.000000 32 H 15.006321 0.000000 33 H 13.458688 4.166948 0.000000 34 H 10.008276 5.504254 6.080760 0.000000 35 H 9.851758 7.882498 6.997001 4.191179 0.000000 36 H 8.645752 6.865465 4.864487 3.963293 5.177173 37 H 6.622017 9.745324 9.771019 5.005282 7.556388 38 H 4.582952 11.781792 11.257475 6.905992 8.587859 39 H 2.675669 14.045797 13.147903 9.025629 9.915821 40 H 2.676301 13.175495 11.220909 8.449554 7.757442 41 H 4.595917 10.706299 8.914798 6.106072 5.944872 42 H 11.092424 5.195673 2.573301 4.785176 6.271882 43 H 11.396432 4.810910 3.530612 4.754018 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591380 2.279768 0.000000 39 H 8.313969 4.705980 2.453819 0.000000 40 H 6.590350 6.321166 4.956552 4.303159 0.000000 41 H 4.194422 4.776258 4.296245 4.955347 2.475365 42 H 2.491824 7.491428 8.824362 10.690014 8.997338 43 H 3.227440 6.971390 8.518672 10.596884 9.608803 41 42 43 41 H 0.000000 42 H 6.657370 0.000000 43 H 7.234770 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258423 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8531566972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8190092749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000017 0.000024 -0.000015 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2425 2270. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3397 2646. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001272 -0.000000289 -0.000000093 2 9 -0.000000277 -0.000001685 0.000000053 3 9 -0.000001146 0.000001146 0.000000054 4 8 0.000001088 0.000000726 -0.000000106 5 1 0.000001233 0.000000787 -0.000000105 6 7 0.000000074 0.000002063 -0.000000098 7 7 0.000000864 0.000001480 -0.000000055 8 7 0.000000235 0.000001795 -0.000000130 9 7 0.000000108 -0.000000161 0.000000020 10 7 -0.000001001 -0.000001962 0.000000076 11 6 0.000000687 0.000001596 0.000000018 12 6 -0.000000148 0.000002024 0.000000114 13 6 0.000000202 0.000001735 -0.000000009 14 6 0.000000303 0.000000757 -0.000000131 15 6 -0.000000142 0.000000195 0.000000122 16 6 0.000000019 -0.000000507 0.000000009 17 6 -0.000000450 -0.000001016 -0.000000037 18 6 -0.000001337 -0.000000741 0.000000031 19 6 -0.000001609 -0.000000262 0.000000157 20 6 -0.000000964 0.000000533 0.000000132 21 6 -0.000000066 0.000000606 0.000000027 22 6 0.000000450 0.000000134 -0.000000034 23 6 0.000001219 -0.000000703 -0.000000104 24 6 0.000000453 -0.000000610 -0.000000039 25 6 0.000000194 -0.000000871 -0.000000022 26 6 0.000000656 -0.000001230 -0.000000061 27 6 0.000000331 -0.000001464 -0.000000034 28 6 -0.000000442 -0.000001416 0.000000051 29 6 -0.000000907 -0.000001104 0.000000160 30 6 -0.000000600 -0.000000843 0.000000027 31 6 -0.000000758 -0.000001723 0.000000073 32 1 0.000001060 0.000001455 -0.000000119 33 1 -0.000000726 0.000002387 0.000000044 34 1 0.000000609 -0.000000630 -0.000000081 35 1 -0.000001594 -0.000001372 0.000000225 36 1 -0.000000385 0.000000918 0.000000050 37 1 0.000001637 -0.000001062 -0.000000156 38 1 0.000001186 -0.000001282 -0.000000126 39 1 0.000000652 -0.000001784 -0.000000073 40 1 -0.000001464 -0.000001028 0.000000145 41 1 -0.000000914 -0.000000525 0.000000088 42 1 -0.000000310 0.000001899 0.000000016 43 1 0.000000710 0.000002036 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000044 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 89 DE= 6.82D-12 DEPred=-2.40D-11 R=-2.84D-01 Trust test=-2.84D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00204 0.00280 0.01017 0.01082 Eigenvalues --- 0.01213 0.01476 0.01512 0.01593 0.01809 Eigenvalues --- 0.01882 0.01908 0.01991 0.02035 0.02099 Eigenvalues --- 0.02105 0.02151 0.02160 0.02171 0.02193 Eigenvalues --- 0.02206 0.02212 0.02230 0.02263 0.02402 Eigenvalues --- 0.02465 0.02501 0.02549 0.02595 0.02716 Eigenvalues --- 0.02828 0.03443 0.04940 0.05279 0.05475 Eigenvalues --- 0.05686 0.05972 0.06573 0.06818 0.07328 Eigenvalues --- 0.07621 0.08396 0.09129 0.10104 0.12197 Eigenvalues --- 0.13036 0.15272 0.15815 0.15930 0.15963 Eigenvalues --- 0.16000 0.16005 0.16009 0.16040 0.16124 Eigenvalues --- 0.16681 0.17706 0.18807 0.20508 0.21195 Eigenvalues --- 0.22010 0.22416 0.22846 0.23019 0.23891 Eigenvalues --- 0.23975 0.24294 0.24550 0.24689 0.24999 Eigenvalues --- 0.25021 0.25567 0.25959 0.26241 0.27756 Eigenvalues --- 0.29103 0.30150 0.30556 0.31371 0.32406 Eigenvalues --- 0.32972 0.33279 0.34379 0.34779 0.34994 Eigenvalues --- 0.35087 0.35175 0.35254 0.35364 0.35419 Eigenvalues --- 0.35460 0.35498 0.35663 0.35672 0.35796 Eigenvalues --- 0.35995 0.36060 0.36521 0.40539 0.41189 Eigenvalues --- 0.42112 0.42552 0.44224 0.45826 0.46527 Eigenvalues --- 0.46682 0.47873 0.48739 0.48949 0.50030 Eigenvalues --- 0.50705 0.51161 0.52091 0.52616 0.53619 Eigenvalues --- 0.55175 0.56755 0.57484 0.58254 0.61207 Eigenvalues --- 0.64493 0.67067 1.28516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.89030993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45817 0.54183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 0.00000 2.05239 R20 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 -0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 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-0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.372593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726244 5.241565 7.313081 2 9 0 -1.081850 8.017201 3.886830 3 9 0 3.941668 9.708346 4.064334 4 8 0 3.113909 5.632916 4.849583 5 1 0 3.282481 5.418423 3.910388 6 7 0 5.207438 7.486110 0.927565 7 7 0 4.350367 6.048699 2.434530 8 7 0 4.957708 7.084139 3.062218 9 7 0 2.066877 7.504838 8.473770 10 7 0 -0.539483 9.410686 15.374384 11 6 0 4.524229 6.338770 1.157625 12 6 0 5.457649 7.928347 2.149263 13 6 0 4.960712 7.154515 4.513451 14 6 0 3.562374 6.916843 5.053813 15 6 0 2.450009 8.030572 4.955217 16 6 0 1.092101 7.559620 4.616740 17 6 0 0.152602 8.435583 4.211255 18 6 0 0.395070 9.854203 4.354240 19 6 0 1.684745 10.264447 4.333346 20 6 0 2.693067 9.394717 4.472190 21 6 0 3.118954 7.538273 6.306810 22 6 0 2.337680 6.872031 7.368985 23 6 0 1.066147 5.465778 8.879132 24 6 0 1.345599 6.720380 9.345926 25 6 0 0.942363 7.281872 10.649960 26 6 0 0.409126 6.470522 11.659454 27 6 0 0.024262 7.012884 12.874899 28 6 0 0.175035 8.386306 13.099516 29 6 0 0.713288 9.206749 12.102107 30 6 0 1.092544 8.653107 10.889377 31 6 0 -0.220034 8.952809 14.357630 32 1 0 4.145242 5.699402 0.373726 33 1 0 5.983070 8.833402 2.414288 34 1 0 0.855991 6.507983 4.712359 35 1 0 -0.443566 10.491730 4.629352 36 1 0 3.764666 8.310634 6.711805 37 1 0 0.507925 4.673846 9.356461 38 1 0 0.300704 5.402570 11.506652 39 1 0 -0.386311 6.377459 13.651140 40 1 0 0.830713 10.269921 12.278271 41 1 0 1.509745 9.282270 10.112425 42 1 0 5.360184 8.120794 4.807212 43 1 0 5.603751 6.364737 4.909688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227690 0.000000 3 F 5.951017 5.303510 0.000000 4 O 2.854399 4.920985 4.232131 0.000000 5 H 3.745860 5.079526 4.343002 0.978013 0.000000 6 N 7.611275 6.970971 4.047199 4.816577 4.108287 7 N 5.598013 5.957613 4.026947 2.744846 1.927637 8 N 5.648652 6.166591 2.987144 2.949629 2.510057 9 N 2.566249 5.587218 5.273843 4.211306 5.162874 10 N 9.354127 11.584466 12.169082 11.763939 12.726695 11 C 6.849980 6.457075 4.488025 4.014696 3.157006 12 C 6.914275 6.766984 3.022266 4.248982 3.759340 13 C 4.686053 6.135914 2.786074 2.416388 2.488807 14 C 3.358902 4.913395 2.985870 1.375245 1.905524 15 C 3.723160 3.689940 2.415294 2.490115 2.933939 16 C 3.611893 2.338421 3.611400 2.802518 3.143472 17 C 4.722228 1.343193 3.999817 4.126954 4.357742 18 C 5.639432 2.402986 3.561416 5.045465 5.311336 19 C 5.840367 3.592150 2.339940 4.874432 5.120117 20 C 5.123874 4.060812 1.350450 3.804035 4.058810 21 C 2.868290 4.871594 3.227193 2.398733 3.203645 22 C 1.742239 5.012983 4.640925 2.912958 3.868787 23 C 1.714210 6.003893 7.032090 4.523111 5.440845 24 C 2.542488 6.113590 6.600207 4.952434 5.915376 25 C 3.988996 7.097752 7.632436 6.409294 7.373630 26 C 4.704900 8.064050 8.980435 7.375078 8.331332 27 C 6.080142 9.111395 10.011876 8.709531 9.670612 28 C 6.765980 9.305353 9.877745 9.180389 10.144192 29 C 6.299487 8.492839 8.676395 8.434120 9.383838 30 C 4.982980 7.359893 7.470760 7.048872 7.997830 31 C 8.196768 10.547784 11.128457 10.608480 11.571705 32 H 7.363139 6.710930 5.452857 4.593622 3.651203 33 H 7.417549 7.262758 2.766856 4.940228 4.603648 34 H 3.020747 2.591228 4.492624 2.425442 2.778156 35 H 6.282891 2.661210 4.490347 6.025961 6.335517 36 H 3.733079 5.617411 2.999006 3.325888 4.055283 37 H 2.445814 6.604715 8.071145 5.293667 6.157293 38 H 4.432169 8.173704 9.337260 7.230751 8.160543 39 H 6.776735 9.925436 11.033271 9.501226 10.452848 40 H 7.123163 8.896568 8.801260 9.049874 9.978460 41 H 4.920416 6.861107 6.532626 6.602169 7.519120 42 H 5.270186 6.508275 2.254856 3.352176 3.524763 43 H 4.698178 6.962337 3.828428 2.595860 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618692 6.149697 0.000000 10 N 15.666578 14.235638 13.682885 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401107 12 C 1.323149 2.200119 1.340192 7.188608 14.596806 13 C 3.609627 2.432542 1.452941 4.917432 12.381531 14 C 4.478417 2.869712 2.437497 3.778671 11.382385 15 C 4.911397 3.727336 3.281421 3.578184 10.927069 16 C 5.527333 4.202525 4.193511 3.978676 11.037002 17 C 6.102088 5.145405 5.122082 4.764428 11.226988 18 C 6.364657 5.814767 5.491834 5.028417 11.068589 19 C 5.632749 5.337000 4.737341 4.990448 11.295159 20 C 4.746494 4.253767 3.529219 4.469496 11.371344 21 C 5.770681 4.327789 3.756944 2.409087 9.955450 22 C 7.078452 5.392367 5.045570 1.301664 8.877458 23 C 9.190182 7.256638 7.183302 2.307281 7.767152 24 C 9.293489 7.566187 7.257040 1.377053 6.865390 25 C 10.618735 8.979337 8.586962 2.459685 5.389610 26 C 11.799519 10.040445 9.745695 3.737182 4.831680 27 C 13.031809 11.342228 10.983290 4.876908 3.509229 28 C 13.201963 11.689300 11.194505 5.074799 2.595171 29 C 12.166690 10.801095 10.209807 4.230075 3.509818 30 C 10.841214 9.427661 8.869361 2.846578 4.832465 31 C 14.559372 13.095142 12.565320 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147446 33 H 2.151080 3.228111 2.128638 7.336141 14.520366 34 H 5.849486 4.196440 4.458588 4.075313 11.137855 35 H 7.393972 6.894893 6.575814 5.477535 10.799702 36 H 6.018211 4.873856 4.030772 2.576104 9.735301 37 H 10.051891 8.035403 8.076358 3.350222 7.729820 38 H 11.846276 9.955935 9.788964 4.091121 5.632961 39 H 13.943044 12.180170 11.882053 5.839031 3.491919 40 H 12.479737 11.274126 10.588527 4.862922 3.493084 41 H 10.062841 8.801999 8.150192 2.480897 5.648366 42 H 3.934185 3.308009 2.069213 4.966782 12.171073 43 H 4.155940 2.792357 2.085199 5.148980 12.511075 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612702 1.517837 0.000000 15 C 4.646104 4.114574 2.695601 1.577171 0.000000 16 C 5.023491 5.028162 3.891135 2.589680 1.476576 17 C 5.729957 5.714247 4.985016 3.826620 2.448590 18 C 6.294964 5.848124 5.306483 4.375992 2.812398 19 C 5.792997 4.945946 4.520628 3.905255 2.441834 20 C 4.866036 3.897325 3.187855 2.689580 1.467407 21 C 5.470623 4.786110 2.599130 1.467242 1.586396 22 C 6.606539 6.172156 3.887695 2.619524 2.679760 23 C 8.505417 8.404801 6.089224 4.792683 4.887776 24 C 8.791905 8.376163 6.050648 4.834763 4.713243 25 C 10.189389 9.647155 7.336218 6.189877 5.938321 26 C 11.280064 10.865384 8.500008 7.333258 7.179537 27 C 12.569751 12.058152 9.710943 8.584687 8.345137 28 C 12.873099 12.166503 9.906591 8.852499 8.463550 29 C 11.938604 11.099657 8.935322 7.939736 7.448331 30 C 10.575426 9.796378 7.606638 6.570273 6.119193 31 C 14.268195 13.502957 11.268623 10.247575 9.817588 32 H 1.080240 3.137377 4.463145 4.870842 5.412783 33 H 3.151286 1.079551 2.875824 4.062026 4.425310 34 H 5.110846 5.455470 4.160085 2.758309 2.217691 35 H 7.347037 6.895369 6.352689 5.385865 3.812645 36 H 5.942567 4.881509 2.756791 2.175434 2.211868 37 H 9.280279 9.329268 7.031058 5.733539 5.866025 38 H 11.216818 10.978814 8.584279 7.387195 7.378836 39 H 13.423965 12.994241 10.615641 9.476133 9.294976 40 H 12.359805 11.379293 9.330331 8.420089 7.827128 41 H 9.896451 8.990606 6.912671 5.949629 5.389586 42 H 4.146554 2.666689 1.086079 2.177712 2.915333 43 H 3.904359 3.175873 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639114 3.741092 4.073771 3.658353 2.644541 22 C 3.098240 4.146145 4.664308 4.598904 3.857676 23 C 4.748982 5.607441 6.339028 6.638830 6.124098 24 C 4.809759 5.543466 5.970032 6.148284 5.720232 25 C 6.041466 6.588756 6.822940 7.024706 6.759728 26 C 7.159078 7.707330 8.050816 8.348229 8.088514 27 C 8.344842 8.780620 8.989562 9.289133 9.132424 28 C 8.572159 8.888427 8.870343 9.091336 9.043680 29 C 7.673803 7.948246 7.781381 7.900386 7.884826 30 C 6.367236 6.747454 6.681101 6.777069 6.655220 31 C 9.927115 10.166382 10.062737 10.287607 10.315201 32 H 5.548446 6.176932 6.868090 6.524743 5.706274 33 H 5.513156 6.114058 6.002599 4.919986 3.920988 34 H 1.082049 2.112228 3.396747 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394926 4.392596 3.714906 2.709139 37 H 5.579776 6.383578 7.202155 7.607326 7.135655 38 H 7.262923 7.902147 8.425137 8.775519 8.434708 39 H 9.230579 9.676660 9.956438 10.306272 10.140983 40 H 8.130997 8.300686 7.946878 7.990697 8.072747 41 H 5.774470 6.114125 5.892902 5.864559 5.764126 42 H 4.309029 5.251016 5.278471 4.281197 2.974665 43 H 4.676382 5.872924 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279625 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492804 5.521956 4.950449 3.765419 2.422056 30 C 5.133139 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295728 7.319562 9.048610 9.454140 10.879505 33 H 5.003223 6.456382 8.792680 8.603407 9.779686 34 H 2.953773 3.063592 4.300274 4.664201 5.988445 35 H 4.922228 5.323827 6.752782 6.298433 6.962163 36 H 1.085130 2.130200 4.480236 3.913999 4.953060 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288252 4.840338 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953869 6.157735 5.889768 4.632817 3.404746 41 H 4.484840 3.744488 4.035270 2.679132 2.147664 42 H 2.758847 4.154230 6.486016 6.219163 7.372831 43 H 3.082751 4.119795 6.095446 6.159428 7.451201 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228266 13.598814 12.713564 11.341175 33 H 11.051024 12.175634 12.169933 11.034664 9.786566 34 H 6.961553 8.220326 8.621845 7.868423 6.543170 35 H 8.143680 8.961600 8.749809 7.670173 6.702841 36 H 6.254989 7.325196 7.327621 6.258537 4.970878 37 H 2.922598 4.252580 5.282390 5.303580 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735867 9.783588 8.717135 7.449084 43 H 8.517902 9.746557 10.031500 9.150112 7.832261 31 32 33 34 35 31 C 0.000000 32 H 15.006328 0.000000 33 H 13.458684 4.166948 0.000000 34 H 10.008310 5.504245 6.080760 0.000000 35 H 9.851784 7.882507 6.997014 4.191179 0.000000 36 H 8.645743 6.865465 4.864489 3.963298 5.177162 37 H 6.622020 9.745325 9.771022 5.005286 7.556366 38 H 4.582951 11.781792 11.257485 6.905990 8.587825 39 H 2.675669 14.045799 13.147909 9.025639 9.915804 40 H 2.676301 13.175505 11.220897 8.449606 7.757509 41 H 4.595917 10.706308 8.914787 6.106126 5.944939 42 H 11.092411 5.195673 2.573301 4.785177 6.271881 43 H 11.396412 4.810911 3.530610 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591390 2.279759 0.000000 39 H 8.313973 4.705978 2.453819 0.000000 40 H 6.590328 6.321172 4.956552 4.303159 0.000000 41 H 4.194396 4.776264 4.296245 4.955347 2.475364 42 H 2.491825 7.491431 8.824374 10.690018 8.997310 43 H 3.227441 6.971394 8.518686 10.596886 9.608765 41 42 43 41 H 0.000000 42 H 6.657341 0.000000 43 H 7.234733 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258417 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8527252163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185778052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000009 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3332 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2526 1761. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001332 -0.000000361 -0.000000091 2 9 -0.000000172 -0.000001650 0.000000068 3 9 -0.000001264 0.000001123 0.000000119 4 8 0.000001161 0.000000777 -0.000000169 5 1 0.000001232 0.000000791 -0.000000064 6 7 0.000000085 0.000002090 -0.000000090 7 7 0.000000938 0.000001515 -0.000000090 8 7 0.000000224 0.000001755 -0.000000058 9 7 -0.000000056 -0.000000119 0.000000009 10 7 -0.000001003 -0.000002000 -0.000000032 11 6 0.000000585 0.000001565 0.000000054 12 6 -0.000000172 0.000002033 0.000000060 13 6 0.000000319 0.000001815 -0.000000103 14 6 0.000000136 0.000000282 -0.000000042 15 6 -0.000000033 0.000000765 -0.000000031 16 6 -0.000000006 -0.000000512 0.000000050 17 6 -0.000000657 -0.000001080 0.000000021 18 6 -0.000001276 -0.000000904 0.000000105 19 6 -0.000001326 -0.000000098 0.000000104 20 6 -0.000001118 0.000000365 0.000000085 21 6 0.000000126 0.000000626 -0.000000038 22 6 0.000000381 0.000000080 0.000000013 23 6 0.000001296 -0.000000661 -0.000000120 24 6 0.000000455 -0.000000600 -0.000000004 25 6 0.000000192 -0.000000843 -0.000000013 26 6 0.000000764 -0.000001211 -0.000000151 27 6 0.000000366 -0.000001713 -0.000000006 28 6 -0.000000403 -0.000001556 -0.000000163 29 6 -0.000000885 -0.000000919 -0.000000133 30 6 -0.000000653 -0.000000932 -0.000000005 31 6 -0.000000893 -0.000001505 0.000000588 32 1 0.000001041 0.000001462 -0.000000119 33 1 -0.000000706 0.000002390 0.000000074 34 1 0.000000599 -0.000000665 -0.000000042 35 1 -0.000001675 -0.000001329 0.000000149 36 1 -0.000000389 0.000000889 0.000000076 37 1 0.000001649 -0.000001044 -0.000000156 38 1 0.000001308 -0.000001280 -0.000000061 39 1 0.000000746 -0.000001785 0.000000004 40 1 -0.000001594 -0.000000984 0.000000142 41 1 -0.000001023 -0.000000518 0.000000083 42 1 -0.000000327 0.000001910 0.000000030 43 1 0.000000695 0.000002037 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000114 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 90 DE= 8.19D-12 DEPred=-2.37D-11 R=-3.45D-01 Trust test=-3.45D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00254 0.00360 0.00962 0.01087 Eigenvalues --- 0.01218 0.01407 0.01515 0.01591 0.01809 Eigenvalues --- 0.01881 0.01904 0.01971 0.02032 0.02099 Eigenvalues --- 0.02102 0.02130 0.02152 0.02161 0.02193 Eigenvalues --- 0.02205 0.02212 0.02228 0.02261 0.02395 Eigenvalues --- 0.02471 0.02505 0.02555 0.02585 0.02714 Eigenvalues --- 0.02816 0.03448 0.04598 0.05278 0.05453 Eigenvalues --- 0.05700 0.05897 0.06561 0.06737 0.07288 Eigenvalues --- 0.07515 0.08373 0.09085 0.10149 0.12219 Eigenvalues --- 0.13003 0.15016 0.15764 0.15891 0.15961 Eigenvalues --- 0.15996 0.16000 0.16006 0.16039 0.16121 Eigenvalues --- 0.16695 0.17642 0.18744 0.20503 0.21206 Eigenvalues --- 0.21996 0.22250 0.22843 0.23010 0.23880 Eigenvalues --- 0.23954 0.24307 0.24399 0.24685 0.24987 Eigenvalues --- 0.25014 0.25560 0.25921 0.26189 0.27531 Eigenvalues --- 0.29087 0.29898 0.30428 0.31395 0.32377 Eigenvalues --- 0.32895 0.33259 0.34287 0.34739 0.34993 Eigenvalues --- 0.35046 0.35176 0.35244 0.35363 0.35420 Eigenvalues --- 0.35466 0.35473 0.35633 0.35672 0.35794 Eigenvalues --- 0.35995 0.36057 0.36494 0.40347 0.41121 Eigenvalues --- 0.42089 0.42553 0.44076 0.45822 0.46295 Eigenvalues --- 0.46674 0.47862 0.48503 0.48841 0.49968 Eigenvalues --- 0.50304 0.51161 0.52070 0.52607 0.53628 Eigenvalues --- 0.55084 0.56705 0.57441 0.58224 0.61206 Eigenvalues --- 0.64488 0.66897 1.28416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.35494383D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26071 0.73929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 -0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 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0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12474 0.00000 -0.00000 0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 -0.00000 0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 -0.00000 0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.999496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726266 5.241554 7.313089 2 9 0 -1.081849 8.017226 3.886864 3 9 0 3.941681 9.708341 4.064334 4 8 0 3.113902 5.632914 4.849576 5 1 0 3.282469 5.418424 3.910380 6 7 0 5.207430 7.486108 0.927557 7 7 0 4.350349 6.048700 2.434520 8 7 0 4.957702 7.084133 3.062209 9 7 0 2.066884 7.504834 8.473769 10 7 0 -0.539519 9.410694 15.374365 11 6 0 4.524211 6.338774 1.157615 12 6 0 5.457648 7.928338 2.149255 13 6 0 4.960713 7.154503 4.513442 14 6 0 3.562376 6.916837 5.053810 15 6 0 2.450018 8.030574 4.955225 16 6 0 1.092105 7.559631 4.616757 17 6 0 0.152608 8.435601 4.211280 18 6 0 0.395085 9.854219 4.354267 19 6 0 1.684763 10.264455 4.333364 20 6 0 2.693081 9.394719 4.472200 21 6 0 3.118968 7.538265 6.306812 22 6 0 2.337693 6.872024 7.368988 23 6 0 1.066165 5.465769 8.879138 24 6 0 1.345608 6.720375 9.345927 25 6 0 0.942365 7.281870 10.649957 26 6 0 0.409153 6.470516 11.659461 27 6 0 0.024280 7.012881 12.874903 28 6 0 0.175017 8.386309 13.099505 29 6 0 0.713246 9.206756 12.102085 30 6 0 1.092511 8.653112 10.889360 31 6 0 -0.220062 8.952815 14.357615 32 1 0 4.145216 5.699412 0.373716 33 1 0 5.983078 8.833388 2.414282 34 1 0 0.855989 6.507995 4.712376 35 1 0 -0.443544 10.491750 4.629387 36 1 0 3.764688 8.310619 6.711807 37 1 0 0.507945 4.673838 9.356468 38 1 0 0.300759 5.402560 11.506671 39 1 0 -0.386274 6.377453 13.651152 40 1 0 0.830643 10.269933 12.278238 41 1 0 1.509693 9.282277 10.112399 42 1 0 5.360191 8.120780 4.807204 43 1 0 5.603750 6.364721 4.909674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227703 0.000000 3 F 5.951021 5.303510 0.000000 4 O 2.854399 4.920984 4.232130 0.000000 5 H 3.745861 5.079527 4.343000 0.978013 0.000000 6 N 7.611277 6.970983 4.047198 4.816577 4.108287 7 N 5.598012 5.957615 4.026943 2.744845 1.927636 8 N 5.648650 6.166594 2.987142 2.949629 2.510057 9 N 2.566249 5.587197 5.273844 4.211307 5.162875 10 N 9.354126 11.584410 12.169082 11.763940 12.726694 11 C 6.849981 6.457082 4.488021 4.014696 3.157005 12 C 6.914275 6.766994 3.022266 4.248983 3.759340 13 C 4.686048 6.135915 2.786074 2.416388 2.488807 14 C 3.358901 4.913395 2.985871 1.375245 1.905524 15 C 3.723166 3.689940 2.415294 2.490116 2.933940 16 C 3.611903 2.338421 3.611400 2.802518 3.143474 17 C 4.722240 1.343193 3.999817 4.126953 4.357743 18 C 5.639445 2.402986 3.561416 5.045465 5.311337 19 C 5.840377 3.592150 2.339940 4.874432 5.120116 20 C 5.123881 4.060813 1.350450 3.804035 4.058810 21 C 2.868290 4.871593 3.227196 2.398734 3.203645 22 C 1.742240 5.012977 4.640927 2.912959 3.868788 23 C 1.714210 6.003890 7.032094 4.523111 5.440845 24 C 2.542487 6.113571 6.600209 4.952435 5.915376 25 C 3.988995 7.097720 7.632437 6.409295 7.373630 26 C 4.704900 8.064036 8.980436 7.375079 8.331332 27 C 6.080142 9.111371 10.011876 8.709532 9.670613 28 C 6.765979 9.305305 9.877745 9.180390 10.144191 29 C 6.299486 8.492774 8.676395 8.434120 9.383837 30 C 4.982979 7.359833 7.470760 7.048873 7.997829 31 C 8.196767 10.547731 11.128457 10.608481 11.571705 32 H 7.363141 6.710937 5.452853 4.593621 3.651203 33 H 7.417549 7.262769 2.766860 4.940229 4.603649 34 H 3.020755 2.591228 4.492624 2.425441 2.778159 35 H 6.282904 2.661211 4.490347 6.025961 6.335517 36 H 3.733076 5.617411 2.999011 3.325888 4.055283 37 H 2.445814 6.604715 8.071149 5.293667 6.157293 38 H 4.432169 8.173711 9.337261 7.230750 8.160544 39 H 6.776735 9.925422 11.033272 9.501227 10.452849 40 H 7.123162 8.896487 8.801259 9.049875 9.978458 41 H 4.920415 6.861030 6.532625 6.602170 7.519118 42 H 5.270181 6.508274 2.254856 3.352176 3.524762 43 H 4.698169 6.962338 3.828428 2.595861 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618691 6.149699 0.000000 10 N 15.666579 14.235638 13.682890 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401105 12 C 1.323149 2.200119 1.340192 7.188611 14.596812 13 C 3.609627 2.432542 1.452941 4.917435 12.381542 14 C 4.478418 2.869711 2.437497 3.778672 11.382387 15 C 4.911402 3.727336 3.281423 3.578177 10.927055 16 C 5.527341 4.202527 4.193514 3.978661 11.036972 17 C 6.102098 5.145406 5.122085 4.764410 11.226946 18 C 6.364664 5.814767 5.491836 5.028402 11.068548 19 C 5.632754 5.336997 4.737342 4.990439 11.295133 20 C 4.746497 4.253765 3.529219 4.469491 11.371331 21 C 5.770683 4.327788 3.756943 2.409087 9.955452 22 C 7.078454 5.392367 5.045570 1.301664 8.877458 23 C 9.190184 7.256637 7.183301 2.307281 7.767150 24 C 9.293491 7.566186 7.257041 1.377053 6.865390 25 C 10.618736 8.979336 8.586964 2.459685 5.389610 26 C 11.799519 10.040443 9.745694 3.737181 4.831680 27 C 13.031809 11.342227 10.983291 4.876907 3.509229 28 C 13.201964 11.689300 11.194509 5.074799 2.595171 29 C 12.166692 10.801095 10.209813 4.230077 3.509818 30 C 10.841216 9.427661 8.869367 2.846580 4.832466 31 C 14.559373 13.095142 12.565325 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147440 33 H 2.151080 3.228111 2.128638 7.336145 14.520376 34 H 5.849495 4.196443 4.458591 4.075296 11.137823 35 H 7.393980 6.894893 6.575816 5.477517 10.799650 36 H 6.018212 4.873855 4.030771 2.576109 9.735310 37 H 10.051893 8.035402 8.076357 3.350222 7.729817 38 H 11.846275 9.955933 9.788960 4.091118 5.632962 39 H 13.943045 12.180169 11.882053 5.839029 3.491919 40 H 12.479740 11.274126 10.588537 4.862925 3.493084 41 H 10.062843 8.801998 8.150201 2.480902 5.648367 42 H 3.934185 3.308009 2.069213 4.966786 12.171086 43 H 4.155939 2.792359 2.085199 5.148986 12.511094 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612704 1.517837 0.000000 15 C 4.646107 4.114579 2.695600 1.577171 0.000000 16 C 5.023496 5.028169 3.891135 2.589680 1.476576 17 C 5.729962 5.714255 4.985017 3.826620 2.448591 18 C 6.294968 5.848131 5.306483 4.375992 2.812398 19 C 5.792997 4.945951 4.520627 3.905255 2.441833 20 C 4.866036 3.897329 3.187855 2.689580 1.467407 21 C 5.470623 4.786112 2.599130 1.467242 1.586395 22 C 6.606540 6.172158 3.887695 2.619524 2.679758 23 C 8.505418 8.404802 6.089222 4.792682 4.887777 24 C 8.791905 8.376165 6.050650 4.834763 4.713237 25 C 10.189388 9.647158 7.336223 6.189877 5.938312 26 C 11.280064 10.865384 8.500008 7.333257 7.179533 27 C 12.569751 12.058154 9.710945 8.584687 8.345130 28 C 12.873097 12.166508 9.906599 8.852500 8.463538 29 C 11.938601 11.099664 8.935335 7.939739 7.448314 30 C 10.575423 9.796385 7.606651 6.570276 6.119177 31 C 14.268193 13.502963 11.268633 10.247577 9.817575 32 H 1.080240 3.137377 4.463145 4.870843 5.412785 33 H 3.151286 1.079551 2.875823 4.062029 4.425316 34 H 5.110853 5.455478 4.160086 2.758308 2.217691 35 H 7.347040 6.895376 6.352689 5.385865 3.812645 36 H 5.942567 4.881510 2.756790 2.175434 2.211868 37 H 9.280280 9.329269 7.031056 5.733538 5.866026 38 H 11.216818 10.978811 8.584272 7.387192 7.378836 39 H 13.423965 12.994241 10.615640 9.476131 9.294972 40 H 12.359802 11.379303 9.330350 8.420094 7.827108 41 H 9.896448 8.990615 6.912690 5.949634 5.389565 42 H 4.146554 2.666688 1.086079 2.177712 2.915331 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741091 4.073772 3.658354 2.644542 22 C 3.098236 4.146141 4.664306 4.598903 3.857677 23 C 4.748981 5.607440 6.339030 6.638833 6.124100 24 C 4.809747 5.543451 5.970021 6.148277 5.720229 25 C 6.041447 6.588731 6.822918 7.024693 6.759721 26 C 7.159069 7.707320 8.050808 8.348224 8.088512 27 C 8.344828 8.780602 8.989546 9.289124 9.132419 28 C 8.572133 8.888390 8.870309 9.091314 9.043668 29 C 7.673766 7.948195 7.781332 7.900354 7.884810 30 C 6.367200 6.747405 6.681055 6.777040 6.655205 31 C 9.927087 10.166342 10.062699 10.287583 10.315189 32 H 5.548451 6.176937 6.868092 6.524742 5.706274 33 H 5.513164 6.114067 6.002608 4.919994 3.920995 34 H 1.082050 2.112228 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394927 4.392598 3.714909 2.709143 37 H 5.579776 6.383580 7.202160 7.607330 7.135658 38 H 7.262926 7.902153 8.425144 8.775524 8.434710 39 H 9.230571 9.676650 9.956430 10.306267 10.140981 40 H 8.130952 8.300622 7.946814 7.990655 8.072726 41 H 5.774424 6.114062 5.892839 5.864518 5.764104 42 H 4.309028 5.251015 5.278470 4.281196 2.974664 43 H 4.676382 5.872925 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492808 5.521957 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295729 7.319562 9.048610 9.454139 10.879503 33 H 5.003226 6.456384 8.792682 8.603410 9.779691 34 H 2.953770 3.063584 4.300269 4.664186 5.988424 35 H 4.922228 5.323825 6.752784 6.298420 6.962136 36 H 1.085130 2.130201 4.480236 3.914002 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288248 4.840336 2.737476 2.738094 2.162735 39 H 8.220312 6.865143 5.070786 4.653168 3.404471 40 H 6.953874 6.157737 5.889766 4.632817 3.404746 41 H 4.484845 3.744491 4.035268 2.679132 2.147664 42 H 2.758846 4.154229 6.486014 6.219165 7.372837 43 H 3.082749 4.119795 6.095444 6.159432 7.451210 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228265 13.598809 12.713557 11.341169 33 H 11.051025 12.175636 12.169941 11.034676 9.786577 34 H 6.961542 8.220310 8.621817 7.868385 6.543134 35 H 8.143670 8.961580 8.749766 7.670110 6.702784 36 H 6.254988 7.325198 7.327629 6.258550 4.970892 37 H 2.922600 4.252580 5.282387 5.303576 4.304195 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735869 9.783598 8.717152 7.449100 43 H 8.517903 9.746562 10.031515 9.150135 7.832283 31 32 33 34 35 31 C 0.000000 32 H 15.006323 0.000000 33 H 13.458693 4.166948 0.000000 34 H 10.008280 5.504252 6.080768 0.000000 35 H 9.851735 7.882510 6.997023 4.191178 0.000000 36 H 8.645751 6.865465 4.864491 3.963295 5.177164 37 H 6.622017 9.745326 9.771023 5.005283 7.556370 38 H 4.582952 11.781794 11.257481 6.905991 8.587833 39 H 2.675669 14.045799 13.147909 9.025629 9.915794 40 H 2.676301 13.175496 11.220913 8.449561 7.757428 41 H 4.595917 10.706300 8.914802 6.106081 5.944862 42 H 11.092423 5.195672 2.573301 4.785176 6.271879 43 H 11.396430 4.810912 3.530607 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591383 2.279767 0.000000 39 H 8.313971 4.705980 2.453819 0.000000 40 H 6.590347 6.321167 4.956552 4.303159 0.000000 41 H 4.194418 4.776259 4.296245 4.955347 2.475365 42 H 2.491823 7.491429 8.824366 10.690017 8.997333 43 H 3.227438 6.971391 8.518676 10.596886 9.608796 41 42 43 41 H 0.000000 42 H 6.657365 0.000000 43 H 7.234762 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258423 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8530855920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8189381722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000003 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3270 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1950 1825. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001309 -0.000000286 -0.000000143 2 9 -0.000000287 -0.000001693 -0.000000009 3 9 -0.000001071 0.000001187 0.000000090 4 8 0.000001132 0.000000722 -0.000000075 5 1 0.000001229 0.000000745 -0.000000152 6 7 0.000000063 0.000002006 -0.000000003 7 7 0.000000874 0.000001441 -0.000000095 8 7 0.000000280 0.000001820 0.000000017 9 7 0.000000043 -0.000000150 -0.000000045 10 7 -0.000000996 -0.000001963 0.000000087 11 6 0.000000680 0.000001613 -0.000000089 12 6 -0.000000211 0.000002095 -0.000000019 13 6 0.000000213 0.000001707 0.000000001 14 6 0.000000322 0.000000803 0.000000001 15 6 -0.000000281 0.000000270 -0.000000044 16 6 0.000000040 -0.000000470 0.000000034 17 6 -0.000000386 -0.000000932 0.000000096 18 6 -0.000001286 -0.000000940 0.000000191 19 6 -0.000001611 -0.000000006 0.000000082 20 6 -0.000001112 0.000000268 0.000000155 21 6 0.000000057 0.000000506 -0.000000019 22 6 0.000000401 0.000000116 0.000000003 23 6 0.000001189 -0.000000735 -0.000000147 24 6 0.000000538 -0.000000541 -0.000000037 25 6 0.000000158 -0.000000875 0.000000000 26 6 0.000000607 -0.000001223 -0.000000067 27 6 0.000000307 -0.000001507 -0.000000033 28 6 -0.000000422 -0.000001450 0.000000012 29 6 -0.000000879 -0.000001078 0.000000106 30 6 -0.000000562 -0.000000815 0.000000061 31 6 -0.000000779 -0.000001702 0.000000117 32 1 0.000001064 0.000001452 -0.000000095 33 1 -0.000000718 0.000002378 0.000000065 34 1 0.000000608 -0.000000585 -0.000000056 35 1 -0.000001611 -0.000001356 0.000000108 36 1 -0.000000421 0.000000913 0.000000025 37 1 0.000001643 -0.000001063 -0.000000145 38 1 0.000001217 -0.000001276 -0.000000113 39 1 0.000000675 -0.000001774 -0.000000061 40 1 -0.000001476 -0.000001033 0.000000151 41 1 -0.000000928 -0.000000536 0.000000094 42 1 -0.000000309 0.000001910 0.000000021 43 1 0.000000698 0.000002039 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000886 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 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 91 DE= -1.82D-11 DEPred=-6.00D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00189 0.00289 0.01011 0.01082 Eigenvalues --- 0.01212 0.01478 0.01511 0.01593 0.01808 Eigenvalues --- 0.01882 0.01907 0.01991 0.02039 0.02099 Eigenvalues --- 0.02106 0.02151 0.02160 0.02172 0.02193 Eigenvalues --- 0.02207 0.02212 0.02232 0.02265 0.02411 Eigenvalues --- 0.02461 0.02500 0.02544 0.02597 0.02715 Eigenvalues --- 0.02843 0.03445 0.04977 0.05306 0.05437 Eigenvalues --- 0.05710 0.06002 0.06570 0.06844 0.07326 Eigenvalues --- 0.07666 0.08380 0.09140 0.10094 0.12178 Eigenvalues --- 0.13044 0.15313 0.15808 0.15938 0.15964 Eigenvalues --- 0.16000 0.16004 0.16015 0.16041 0.16124 Eigenvalues --- 0.16687 0.17698 0.18846 0.20521 0.21217 Eigenvalues --- 0.22009 0.22414 0.22858 0.23027 0.23900 Eigenvalues --- 0.23985 0.24295 0.24579 0.24709 0.25008 Eigenvalues --- 0.25042 0.25561 0.25957 0.26256 0.27800 Eigenvalues --- 0.29061 0.30250 0.30684 0.31291 0.32317 Eigenvalues --- 0.32761 0.33279 0.34393 0.34786 0.34994 Eigenvalues --- 0.35087 0.35174 0.35257 0.35364 0.35419 Eigenvalues --- 0.35460 0.35498 0.35624 0.35687 0.35798 Eigenvalues --- 0.35995 0.36063 0.36429 0.40544 0.41300 Eigenvalues --- 0.42100 0.42551 0.44170 0.45828 0.46582 Eigenvalues --- 0.46690 0.47880 0.48632 0.49000 0.50040 Eigenvalues --- 0.50828 0.51188 0.52096 0.52636 0.53644 Eigenvalues --- 0.55151 0.56773 0.57450 0.58257 0.61242 Eigenvalues --- 0.64488 0.66758 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.89092323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76886 0.23114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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-0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.788732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726260 5.241557 7.313087 2 9 0 -1.081846 8.017218 3.886847 3 9 0 3.941681 9.708343 4.064344 4 8 0 3.113904 5.632914 4.849578 5 1 0 3.282474 5.418423 3.910383 6 7 0 5.207425 7.486111 0.927560 7 7 0 4.350356 6.048699 2.434524 8 7 0 4.957702 7.084135 3.062213 9 7 0 2.066881 7.504835 8.473770 10 7 0 -0.539507 9.410691 15.374372 11 6 0 4.524214 6.338773 1.157619 12 6 0 5.457642 7.928343 2.149257 13 6 0 4.960713 7.154506 4.513445 14 6 0 3.562376 6.916838 5.053812 15 6 0 2.450016 8.030574 4.955224 16 6 0 1.092105 7.559628 4.616753 17 6 0 0.152609 8.435596 4.211268 18 6 0 0.395083 9.854214 4.354251 19 6 0 1.684761 10.264454 4.333355 20 6 0 2.693078 9.394718 4.472199 21 6 0 3.118964 7.538266 6.306812 22 6 0 2.337689 6.872026 7.368987 23 6 0 1.066160 5.465771 8.879137 24 6 0 1.345605 6.720376 9.345927 25 6 0 0.942364 7.281871 10.649959 26 6 0 0.409145 6.470517 11.659459 27 6 0 0.024275 7.012881 12.874902 28 6 0 0.175023 8.386308 13.099509 29 6 0 0.713258 9.206754 12.102092 30 6 0 1.092520 8.653110 10.889365 31 6 0 -0.220053 8.952813 14.357621 32 1 0 4.145222 5.699408 0.373720 33 1 0 5.983067 8.833397 2.414283 34 1 0 0.855989 6.507993 4.712374 35 1 0 -0.443550 10.491745 4.629361 36 1 0 3.764682 8.310622 6.711808 37 1 0 0.507939 4.673840 9.356466 38 1 0 0.300743 5.402563 11.506666 39 1 0 -0.386284 6.377454 13.651150 40 1 0 0.830664 10.269929 12.278248 41 1 0 1.509708 9.282275 10.112407 42 1 0 5.360190 8.120783 4.807208 43 1 0 5.603750 6.364724 4.909677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227703 0.000000 3 F 5.951017 5.303512 0.000000 4 O 2.854399 4.920983 4.232131 0.000000 5 H 3.745861 5.079525 4.343003 0.978013 0.000000 6 N 7.611274 6.970968 4.047201 4.816576 4.108285 7 N 5.598012 5.957611 4.026950 2.744846 1.927636 8 N 5.648650 6.166588 2.987144 2.949629 2.510056 9 N 2.566249 5.587207 5.273838 4.211307 5.162875 10 N 9.354127 11.584434 12.169075 11.763940 12.726695 11 C 6.849980 6.457072 4.488028 4.014695 3.157004 12 C 6.914273 6.766981 3.022266 4.248981 3.759338 13 C 4.686049 6.135912 2.786073 2.416388 2.488806 14 C 3.358901 4.913394 2.985870 1.375245 1.905524 15 C 3.723165 3.689940 2.415294 2.490117 2.933941 16 C 3.611901 2.338421 3.611401 2.802518 3.143475 17 C 4.722240 1.343193 3.999818 4.126952 4.357742 18 C 5.639446 2.402986 3.561416 5.045464 5.311336 19 C 5.840379 3.592151 2.339940 4.874433 5.120118 20 C 5.123879 4.060812 1.350450 3.804035 4.058811 21 C 2.868290 4.871595 3.227191 2.398734 3.203645 22 C 1.742239 5.012981 4.640922 2.912959 3.868788 23 C 1.714210 6.003895 7.032089 4.523111 5.440845 24 C 2.542488 6.113581 6.600203 4.952435 5.915376 25 C 3.988995 7.097735 7.632431 6.409295 7.373630 26 C 4.704900 8.064046 8.980430 7.375078 8.331333 27 C 6.080142 9.111384 10.011870 8.709532 9.670613 28 C 6.765979 9.305325 9.877738 9.180390 10.144192 29 C 6.299486 8.492799 8.676388 8.434120 9.383838 30 C 4.982980 7.359856 7.470753 7.048872 7.997830 31 C 8.196768 10.547754 11.128450 10.608481 11.571705 32 H 7.363140 6.710928 5.452861 4.593621 3.651202 33 H 7.417547 7.262753 2.766854 4.940227 4.603647 34 H 3.020752 2.591228 4.492625 2.425442 2.778161 35 H 6.282908 2.661209 4.490347 6.025961 6.335517 36 H 3.733077 5.617412 2.999003 3.325888 4.055283 37 H 2.445814 6.604720 8.071144 5.293667 6.157294 38 H 4.432169 8.173715 9.337256 7.230751 8.160544 39 H 6.776735 9.925433 11.033266 9.501227 10.452849 40 H 7.123162 8.896517 8.801252 9.049875 9.978459 41 H 4.920416 6.861058 6.532618 6.602170 7.519119 42 H 5.270182 6.508273 2.254853 3.352176 3.524762 43 H 4.698172 6.962335 3.828426 2.595861 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618692 6.149698 0.000000 10 N 15.666576 14.235639 13.682888 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401105 12 C 1.323149 2.200119 1.340192 7.188608 14.596808 13 C 3.609627 2.432542 1.452941 4.917435 12.381539 14 C 4.478417 2.869712 2.437497 3.778672 11.382386 15 C 4.911398 3.727338 3.281422 3.578178 10.927059 16 C 5.527333 4.202527 4.193511 3.978665 11.036981 17 C 6.102084 5.145404 5.122080 4.764418 11.226964 18 C 6.364650 5.814764 5.491830 5.028412 11.068570 19 C 5.632743 5.336998 4.737338 4.990446 11.295147 20 C 4.746492 4.253767 3.529217 4.469492 11.371334 21 C 5.770680 4.327789 3.756943 2.409087 9.955452 22 C 7.078452 5.392368 5.045569 1.301664 8.877458 23 C 9.190181 7.256637 7.183301 2.307281 7.767151 24 C 9.293488 7.566186 7.257040 1.377053 6.865390 25 C 10.618734 8.979337 8.586963 2.459685 5.389610 26 C 11.799517 10.040444 9.745694 3.737181 4.831680 27 C 13.031807 11.342228 10.983290 4.876907 3.509229 28 C 13.201961 11.689300 11.194508 5.074799 2.595171 29 C 12.166689 10.801096 10.209811 4.230076 3.509819 30 C 10.841213 9.427661 8.869365 2.846580 4.832466 31 C 14.559370 13.095142 12.565323 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147442 33 H 2.151080 3.228111 2.128638 7.336141 14.520369 34 H 5.849490 4.196445 4.458590 4.075298 11.137830 35 H 7.393963 6.894890 6.575810 5.477533 10.799682 36 H 6.018210 4.873856 4.030771 2.576108 9.735307 37 H 10.051891 8.035402 8.076357 3.350222 7.729818 38 H 11.846274 9.955934 9.788961 4.091119 5.632962 39 H 13.943043 12.180170 11.882052 5.839030 3.491919 40 H 12.479736 11.274127 10.588534 4.862924 3.493084 41 H 10.062840 8.801999 8.150198 2.480900 5.648367 42 H 3.934185 3.308009 2.069213 4.966785 12.171082 43 H 4.155940 2.792356 2.085199 5.148986 12.511089 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612702 1.517837 0.000000 15 C 4.646105 4.114574 2.695601 1.577172 0.000000 16 C 5.023492 5.028161 3.891135 2.589680 1.476575 17 C 5.729954 5.714243 4.985015 3.826620 2.448590 18 C 6.294959 5.848118 5.306481 4.375992 2.812398 19 C 5.792993 4.945941 4.520627 3.905257 2.441835 20 C 4.866035 3.897323 3.187855 2.689581 1.467407 21 C 5.470622 4.786109 2.599130 1.467241 1.586396 22 C 6.606539 6.172155 3.887695 2.619524 2.679759 23 C 8.505417 8.404800 6.089222 4.792682 4.887777 24 C 8.791904 8.376162 6.050649 4.834762 4.713239 25 C 10.189387 9.647155 7.336222 6.189877 5.938314 26 C 11.280063 10.865382 8.500008 7.333257 7.179534 27 C 12.569750 12.058151 9.710944 8.584686 8.345132 28 C 12.873097 12.166504 9.906597 8.852500 8.463541 29 C 11.938601 11.099659 8.935332 7.939738 7.448319 30 C 10.575423 9.796380 7.606647 6.570275 6.119181 31 C 14.268193 13.502959 11.268630 10.247576 9.817579 32 H 1.080240 3.137377 4.463145 4.870843 5.412785 33 H 3.151286 1.079551 2.875824 4.062025 4.425308 34 H 5.110851 5.455472 4.160085 2.758308 2.217690 35 H 7.347030 6.895362 6.352689 5.385867 3.812646 36 H 5.942567 4.881508 2.756790 2.175434 2.211868 37 H 9.280279 9.329267 7.031056 5.733538 5.866026 38 H 11.216817 10.978810 8.584274 7.387192 7.378835 39 H 13.423964 12.994239 10.615641 9.476131 9.294973 40 H 12.359802 11.379298 9.330345 8.420092 7.827113 41 H 9.896448 8.990610 6.912685 5.949632 5.389571 42 H 4.146555 2.666689 1.086079 2.177712 2.915332 43 H 3.904359 3.175873 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741093 4.073775 3.658357 2.644542 22 C 3.098237 4.146145 4.664312 4.598908 3.857676 23 C 4.748982 5.607444 6.339035 6.638837 6.124099 24 C 4.809750 5.543460 5.970031 6.148284 5.720229 25 C 6.041452 6.588743 6.822932 7.024702 6.759722 26 C 7.159072 7.707328 8.050818 8.348231 8.088512 27 C 8.344832 8.780612 8.989559 9.289132 9.132420 28 C 8.572141 8.888406 8.870328 9.091326 9.043671 29 C 7.673777 7.948215 7.781355 7.900369 7.884814 30 C 6.367211 6.747424 6.681077 6.777053 6.655208 31 C 9.927096 10.166359 10.062719 10.287596 10.315192 32 H 5.548448 6.176930 6.868085 6.524739 5.706274 33 H 5.513154 6.114053 6.002592 4.919979 3.920985 34 H 1.082049 2.112228 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477918 4.394928 4.392601 3.714912 2.709141 37 H 5.579777 6.383583 7.202164 7.607333 7.135657 38 H 7.262926 7.902156 8.425149 8.775528 8.434709 39 H 9.230574 9.676658 9.956441 10.306274 10.140981 40 H 8.130965 8.300645 7.946841 7.990673 8.072732 41 H 5.774437 6.114084 5.892865 5.864534 5.764110 42 H 4.309028 5.251015 5.278470 4.281196 2.974664 43 H 4.676382 5.872924 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492807 5.521957 4.950448 3.765419 2.422056 30 C 5.133142 4.137121 3.768401 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295728 7.319561 9.048609 9.454139 10.879503 33 H 5.003222 6.456380 8.792679 8.603406 9.779686 34 H 2.953770 3.063584 4.300268 4.664188 5.988427 35 H 4.922234 5.323834 6.752794 6.298436 6.962158 36 H 1.085130 2.130201 4.480236 3.914001 4.953064 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288249 4.840336 2.737475 2.738094 2.162735 39 H 8.220312 6.865143 5.070785 4.653168 3.404471 40 H 6.953873 6.157736 5.889766 4.632817 3.404746 41 H 4.484844 3.744490 4.035268 2.679132 2.147664 42 H 2.758846 4.154230 6.486015 6.219165 7.372835 43 H 3.082750 4.119796 6.095445 6.159432 7.451209 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913052 13.228265 13.598810 12.713558 11.341170 33 H 11.051022 12.175632 12.169935 11.034669 9.786570 34 H 6.961542 8.220312 8.621822 7.868394 6.543141 35 H 8.143687 8.961601 8.749794 7.670144 6.702816 36 H 6.254988 7.325197 7.327627 6.258546 4.970889 37 H 2.922600 4.252580 5.282388 5.303577 4.304197 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735868 9.783595 8.717147 7.449095 43 H 8.517904 9.746562 10.031512 9.150130 7.832278 31 32 33 34 35 31 C 0.000000 32 H 15.006324 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008286 5.504251 6.080761 0.000000 35 H 9.851766 7.882500 6.997006 4.191178 0.000000 36 H 8.645749 6.865465 4.864488 3.963294 5.177170 37 H 6.622018 9.745325 9.771020 5.005282 7.556380 38 H 4.582952 11.781793 11.257480 6.905989 8.587844 39 H 2.675669 14.045798 13.147906 9.025630 9.915812 40 H 2.676301 13.175499 11.220904 8.449572 7.757467 41 H 4.595917 10.706302 8.914793 6.106091 5.944899 42 H 11.092420 5.195673 2.573301 4.785176 6.271881 43 H 11.396426 4.810911 3.530611 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591385 2.279765 0.000000 39 H 8.313971 4.705979 2.453819 0.000000 40 H 6.590342 6.321169 4.956552 4.303159 0.000000 41 H 4.194412 4.776260 4.296245 4.955347 2.475365 42 H 2.491824 7.491429 8.824368 10.690017 8.997327 43 H 3.227440 6.971393 8.518680 10.596887 9.608789 41 42 43 41 H 0.000000 42 H 6.657358 0.000000 43 H 7.234755 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258421 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8530058686 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8188584511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001310 -0.000000281 -0.000000098 2 9 -0.000000205 -0.000001656 0.000000062 3 9 -0.000001247 0.000001127 0.000000056 4 8 0.000001108 0.000000671 -0.000000122 5 1 0.000001220 0.000000800 -0.000000085 6 7 0.000000104 0.000002011 -0.000000035 7 7 0.000000809 0.000001522 -0.000000090 8 7 0.000000249 0.000001762 -0.000000057 9 7 0.000000050 -0.000000127 0.000000011 10 7 -0.000001046 -0.000001925 0.000000151 11 6 0.000000672 0.000001598 -0.000000022 12 6 -0.000000158 0.000002069 0.000000040 13 6 0.000000254 0.000001724 -0.000000031 14 6 0.000000287 0.000000717 -0.000000091 15 6 -0.000000116 0.000000354 0.000000105 16 6 -0.000000026 -0.000000481 -0.000000042 17 6 -0.000000568 -0.000001099 -0.000000011 18 6 -0.000001261 -0.000000723 0.000000087 19 6 -0.000001461 -0.000000315 0.000000175 20 6 -0.000001023 0.000000577 0.000000053 21 6 0.000000025 0.000000619 -0.000000001 22 6 0.000000409 0.000000079 -0.000000050 23 6 0.000001237 -0.000000698 -0.000000101 24 6 0.000000445 -0.000000630 -0.000000039 25 6 0.000000199 -0.000000868 -0.000000027 26 6 0.000000648 -0.000001226 -0.000000047 27 6 0.000000349 -0.000001394 0.000000020 28 6 -0.000000467 -0.000001421 0.000000104 29 6 -0.000000959 -0.000001127 0.000000162 30 6 -0.000000604 -0.000000814 0.000000066 31 6 -0.000000678 -0.000001817 -0.000000134 32 1 0.000001045 0.000001454 -0.000000110 33 1 -0.000000691 0.000002377 0.000000061 34 1 0.000000601 -0.000000669 -0.000000068 35 1 -0.000001644 -0.000001357 0.000000228 36 1 -0.000000388 0.000000906 0.000000056 37 1 0.000001646 -0.000001053 -0.000000149 38 1 0.000001252 -0.000001298 -0.000000107 39 1 0.000000711 -0.000001780 -0.000000071 40 1 -0.000001520 -0.000001033 0.000000121 41 1 -0.000000960 -0.000000524 0.000000073 42 1 -0.000000304 0.000001911 0.000000024 43 1 0.000000694 0.000002041 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000042 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 92 DE= 1.77D-11 DEPred=-6.79D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00253 0.00287 0.00977 0.01083 Eigenvalues --- 0.01208 0.01448 0.01512 0.01590 0.01809 Eigenvalues --- 0.01884 0.01908 0.01980 0.02034 0.02099 Eigenvalues --- 0.02105 0.02140 0.02152 0.02160 0.02193 Eigenvalues --- 0.02205 0.02212 0.02227 0.02262 0.02393 Eigenvalues --- 0.02469 0.02501 0.02554 0.02583 0.02714 Eigenvalues --- 0.02818 0.03446 0.04669 0.05277 0.05463 Eigenvalues --- 0.05722 0.05916 0.06564 0.06763 0.07318 Eigenvalues --- 0.07542 0.08391 0.09093 0.10110 0.12192 Eigenvalues --- 0.13028 0.15062 0.15780 0.15903 0.15961 Eigenvalues --- 0.15999 0.16000 0.16006 0.16041 0.16124 Eigenvalues --- 0.16685 0.17659 0.18821 0.20468 0.21179 Eigenvalues --- 0.22004 0.22290 0.22846 0.23031 0.23893 Eigenvalues --- 0.23969 0.24301 0.24461 0.24669 0.24987 Eigenvalues --- 0.25015 0.25567 0.25936 0.26229 0.27644 Eigenvalues --- 0.29111 0.29994 0.30468 0.31400 0.32438 Eigenvalues --- 0.32814 0.33265 0.34314 0.34750 0.34996 Eigenvalues --- 0.35049 0.35176 0.35251 0.35364 0.35421 Eigenvalues --- 0.35465 0.35492 0.35638 0.35691 0.35797 Eigenvalues --- 0.35996 0.36062 0.36533 0.40464 0.41239 Eigenvalues --- 0.42108 0.42553 0.44154 0.45822 0.46325 Eigenvalues --- 0.46677 0.47866 0.48609 0.48786 0.50018 Eigenvalues --- 0.50363 0.51191 0.52086 0.52661 0.53653 Eigenvalues --- 0.55161 0.56713 0.57432 0.58221 0.61255 Eigenvalues --- 0.64483 0.66973 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.19642391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53630458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 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2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 -0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 0.00000 0.00000 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-0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.317946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726293 5.241542 7.313096 2 9 0 -1.081856 8.017259 3.886920 3 9 0 3.941688 9.708333 4.064317 4 8 0 3.113895 5.632911 4.849567 5 1 0 3.282452 5.418427 3.910368 6 7 0 5.207438 7.486097 0.927546 7 7 0 4.350324 6.048707 2.434505 8 7 0 4.957696 7.084126 3.062198 9 7 0 2.066890 7.504830 8.473766 10 7 0 -0.539563 9.410705 15.374339 11 6 0 4.524194 6.338778 1.157601 12 6 0 5.457664 7.928321 2.149245 13 6 0 4.960713 7.154492 4.513431 14 6 0 3.562377 6.916831 5.053804 15 6 0 2.450027 8.030575 4.955232 16 6 0 1.092106 7.559643 4.616778 17 6 0 0.152609 8.435622 4.211321 18 6 0 0.395098 9.854238 4.354316 19 6 0 1.684779 10.264463 4.333394 20 6 0 2.693094 9.394720 4.472208 21 6 0 3.118982 7.538256 6.306812 22 6 0 2.337707 6.872016 7.368989 23 6 0 1.066188 5.465759 8.879143 24 6 0 1.345619 6.720370 9.345926 25 6 0 0.942366 7.281869 10.649952 26 6 0 0.409184 6.470510 11.659468 27 6 0 0.024299 7.012878 12.874905 28 6 0 0.174995 8.386314 13.099489 29 6 0 0.713194 9.206766 12.102056 30 6 0 1.092471 8.653118 10.889336 31 6 0 -0.220096 8.952824 14.357593 32 1 0 4.145187 5.699425 0.373700 33 1 0 5.983113 8.833359 2.414274 34 1 0 0.855984 6.508008 4.712393 35 1 0 -0.443521 10.491773 4.629456 36 1 0 3.764711 8.310604 6.711807 37 1 0 0.507972 4.673826 9.356476 38 1 0 0.300824 5.402549 11.506692 39 1 0 -0.386230 6.377448 13.651164 40 1 0 0.830559 10.269948 12.278196 41 1 0 1.509630 9.282286 10.112366 42 1 0 5.360196 8.120766 4.807194 43 1 0 5.603748 6.364706 4.909658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227714 0.000000 3 F 5.951030 5.303507 0.000000 4 O 2.854398 4.920989 4.232130 0.000000 5 H 3.745861 5.079533 4.342993 0.978013 0.000000 6 N 7.611284 6.971029 4.047195 4.816583 4.108292 7 N 5.598009 5.957624 4.026926 2.744843 1.927635 8 N 5.648648 6.166611 2.987136 2.949630 2.510058 9 N 2.566249 5.587159 5.273854 4.211309 5.162874 10 N 9.354125 11.584325 12.169092 11.763941 12.726693 11 C 6.849985 6.457110 4.488007 4.014698 3.157008 12 C 6.914280 6.767033 3.022272 4.248988 3.759344 13 C 4.686041 6.135920 2.786076 2.416388 2.488809 14 C 3.358899 4.913396 2.985874 1.375245 1.905523 15 C 3.723174 3.689941 2.415295 2.490117 2.933938 16 C 3.611914 2.338421 3.611398 2.802521 3.143476 17 C 4.722250 1.343193 3.999815 4.126956 4.357747 18 C 5.639453 2.402987 3.561416 5.045467 5.311339 19 C 5.840384 3.592149 2.339940 4.874431 5.120115 20 C 5.123889 4.060813 1.350450 3.804035 4.058807 21 C 2.868290 4.871587 3.227207 2.398735 3.203645 22 C 1.742240 5.012962 4.640937 2.912960 3.868788 23 C 1.714210 6.003877 7.032104 4.523110 5.440845 24 C 2.542487 6.113535 6.600219 4.952435 5.915376 25 C 3.988995 7.097667 7.632447 6.409295 7.373629 26 C 4.704901 8.064002 8.980445 7.375079 8.331332 27 C 6.080142 9.111324 10.011886 8.709532 9.670612 28 C 6.765978 9.305230 9.877755 9.180391 10.144190 29 C 6.299485 8.492679 8.676404 8.434122 9.383835 30 C 4.982978 7.359745 7.470770 7.048873 7.997827 31 C 8.196767 10.547650 11.128467 10.608482 11.571703 32 H 7.363146 6.710964 5.452835 4.593623 3.651204 33 H 7.417555 7.262815 2.766882 4.940236 4.603654 34 H 3.020767 2.591228 4.492621 2.425443 2.778160 35 H 6.282909 2.661213 4.490347 6.025961 6.335520 36 H 3.733073 5.617406 2.999029 3.325889 4.055283 37 H 2.445814 6.604705 8.071159 5.293667 6.157293 38 H 4.432170 8.173704 9.337270 7.230750 8.160545 39 H 6.776735 9.925389 11.033282 9.501228 10.452849 40 H 7.123161 8.896373 8.801269 9.049876 9.978455 41 H 4.920413 6.860924 6.532634 6.602171 7.519114 42 H 5.270174 6.508276 2.254862 3.352176 3.524763 43 H 4.698156 6.962343 3.828431 2.595863 2.698600 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173667 6.618688 6.149701 0.000000 10 N 15.666588 14.235636 13.682897 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401104 12 C 1.323149 2.200119 1.340192 7.188620 14.596825 13 C 3.609627 2.432543 1.452941 4.917439 12.381553 14 C 4.478425 2.869708 2.437498 3.778673 11.382389 15 C 4.911418 3.727331 3.281425 3.578168 10.927040 16 C 5.527369 4.202527 4.193522 3.978639 11.036933 17 C 6.102137 5.145411 5.122099 4.764377 11.226881 18 C 6.364704 5.814770 5.491848 5.028368 11.068479 19 C 5.632783 5.336994 4.737349 4.990417 11.295091 20 C 4.746514 4.253757 3.529221 4.469484 11.371315 21 C 5.770691 4.327785 3.756944 2.409088 9.955454 22 C 7.078463 5.392364 5.045571 1.301664 8.877458 23 C 9.190191 7.256634 7.183300 2.307281 7.767149 24 C 9.293498 7.566183 7.257043 1.377053 6.865390 25 C 10.618744 8.979333 8.586967 2.459685 5.389610 26 C 11.799526 10.040440 9.745694 3.737179 4.831680 27 C 13.031816 11.342224 10.983292 4.876906 3.509229 28 C 13.201972 11.689297 11.194514 5.074800 2.595171 29 C 12.166701 10.801092 10.209821 4.230079 3.509819 30 C 10.841225 9.427657 8.869374 2.846583 4.832466 31 C 14.559381 13.095139 12.565331 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147435 33 H 2.151080 3.228110 2.128638 7.336159 14.520396 34 H 5.849519 4.196443 4.458598 4.075277 11.137787 35 H 7.394023 6.894897 6.575828 5.477473 10.799557 36 H 6.018218 4.873852 4.030771 2.576114 9.735320 37 H 10.051901 8.035399 8.076356 3.350222 7.729814 38 H 11.846281 9.955930 9.788955 4.091114 5.632962 39 H 13.943052 12.180166 11.882052 5.839027 3.491918 40 H 12.479749 11.274123 10.588548 4.862928 3.493084 41 H 10.062852 8.801995 8.150211 2.480906 5.648367 42 H 3.934184 3.308009 2.069212 4.966789 12.171100 43 H 4.155935 2.792366 2.085199 5.148992 12.511113 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612711 1.517837 0.000000 15 C 4.646111 4.114596 2.695599 1.577170 0.000000 16 C 5.023510 5.028195 3.891138 2.589680 1.476577 17 C 5.729984 5.714291 4.985021 3.826621 2.448591 18 C 6.294988 5.848168 5.306485 4.375992 2.812398 19 C 5.793008 4.945981 4.520628 3.905254 2.441832 20 C 4.866038 3.897349 3.187855 2.689581 1.467408 21 C 5.470625 4.786120 2.599128 1.467242 1.586395 22 C 6.606542 6.172166 3.887694 2.619524 2.679756 23 C 8.505420 8.404808 6.089219 4.792681 4.887777 24 C 8.791906 8.376173 6.050651 4.834763 4.713231 25 C 10.189388 9.647167 7.336227 6.189878 5.938302 26 C 11.280065 10.865390 8.500006 7.333255 7.179528 27 C 12.569752 12.058161 9.710946 8.584686 8.345123 28 C 12.873097 12.166519 9.906608 8.852502 8.463524 29 C 11.938600 11.099679 8.935350 7.939743 7.448296 30 C 10.575422 9.796399 7.606665 6.570279 6.119159 31 C 14.268193 13.502975 11.268643 10.247579 9.817561 32 H 1.080240 3.137377 4.463146 4.870843 5.412787 33 H 3.151287 1.079552 2.875822 4.062039 4.425339 34 H 5.110865 5.455499 4.160087 2.758308 2.217691 35 H 7.347064 6.895413 6.352689 5.385862 3.812643 36 H 5.942568 4.881516 2.756787 2.175435 2.211869 37 H 9.280283 9.329274 7.031052 5.733537 5.866028 38 H 11.216820 10.978813 8.584263 7.387188 7.378836 39 H 13.423967 12.994247 10.615638 9.476130 9.294967 40 H 12.359800 11.379321 9.330370 8.420099 7.827085 41 H 9.896446 8.990633 6.912710 5.949639 5.389541 42 H 4.146554 2.666688 1.086080 2.177712 2.915328 43 H 3.904361 3.175864 1.092818 2.119626 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783454 2.388955 1.353513 0.000000 20 C 2.439584 2.728002 2.346452 1.338813 0.000000 21 C 2.639110 3.741086 4.073765 3.658350 2.644544 22 C 3.098228 4.146129 4.664293 4.598896 3.857677 23 C 4.748977 5.607431 6.339020 6.638829 6.124103 24 C 4.809729 5.543423 5.969992 6.148260 5.720225 25 C 6.041421 6.588689 6.822875 7.024667 6.759713 26 C 7.159055 7.707295 8.050780 8.348208 8.088508 27 C 8.344808 8.780566 8.989508 9.289101 9.132412 28 C 8.572098 8.888333 8.870248 9.091277 9.043655 29 C 7.673720 7.948120 7.781252 7.900305 7.884791 30 C 6.367156 6.747335 6.680981 6.776994 6.655187 31 C 9.927049 10.166280 10.062633 10.287542 10.315173 32 H 5.548462 6.176956 6.868110 6.524749 5.706272 33 H 5.513196 6.114111 6.002655 4.920036 3.921025 34 H 1.082050 2.112228 3.396747 3.865422 3.430126 35 H 3.309939 2.181276 1.088777 2.160783 3.326651 36 H 3.477917 4.394922 4.392592 3.714907 2.709147 37 H 5.579775 6.383573 7.202153 7.607328 7.135662 38 H 7.262926 7.902148 8.425136 8.775519 8.434711 39 H 9.230558 9.676625 9.956402 10.306251 10.140977 40 H 8.130896 8.300532 7.946717 7.990594 8.072701 41 H 5.774367 6.113974 5.892746 5.864458 5.764079 42 H 4.309027 5.251016 5.278468 4.281193 2.974662 43 H 4.676385 5.872929 6.294067 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093768 4.721083 3.028430 2.508349 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209144 4.270242 2.794439 29 C 6.492811 5.521959 4.950445 3.765419 2.422056 30 C 5.133146 4.137122 3.768398 2.486305 1.400057 31 C 8.829809 7.727400 6.620239 5.705447 4.229659 32 H 6.295730 7.319564 9.048613 9.454139 10.879501 33 H 5.003238 6.456395 8.792691 8.603422 9.779705 34 H 2.953768 3.063578 4.300265 4.664169 5.988400 35 H 4.922217 5.323806 6.752769 6.298381 6.962079 36 H 1.085130 2.130202 4.480235 3.914005 4.953071 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288244 4.840332 2.737479 2.738094 2.162735 39 H 8.220310 6.865141 5.070787 4.653168 3.404470 40 H 6.953879 6.157739 5.889763 4.632817 3.404746 41 H 4.484851 3.744493 4.035264 2.679132 2.147664 42 H 2.758843 4.154228 6.486011 6.219167 7.372842 43 H 3.082746 4.119793 6.095438 6.159435 7.451218 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228265 13.598805 12.713550 11.341163 33 H 11.051034 12.175648 12.169959 11.034700 9.786600 34 H 6.961530 8.220292 8.621784 7.868342 6.543092 35 H 8.143631 8.961528 8.749684 7.670006 6.702688 36 H 6.254986 7.325199 7.327637 6.258566 4.970908 37 H 2.922603 4.252581 5.282385 5.303571 4.304191 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144501 1.083309 42 H 8.613335 9.735870 9.783608 8.717170 7.449116 43 H 8.517901 9.746565 10.031530 9.150160 7.832305 31 32 33 34 35 31 C 0.000000 32 H 15.006318 0.000000 33 H 13.458713 4.166948 0.000000 34 H 10.008245 5.504263 6.080794 0.000000 35 H 9.851646 7.882532 6.997070 4.191178 0.000000 36 H 8.645761 6.865466 4.864501 3.963294 5.177152 37 H 6.622015 9.745329 9.771031 5.005282 7.556359 38 H 4.582952 11.781798 11.257483 6.905994 8.587819 39 H 2.675669 14.045800 13.147917 9.025618 9.915754 40 H 2.676301 13.175487 11.220942 8.449510 7.757300 41 H 4.595917 10.706291 8.914830 6.106028 5.944742 42 H 11.092435 5.195672 2.573301 4.785175 6.271874 43 H 11.396447 4.810916 3.530596 4.754021 7.326709 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591374 2.279776 0.000000 39 H 8.313969 4.705983 2.453820 0.000000 40 H 6.590368 6.321162 4.956552 4.303159 0.000000 41 H 4.194443 4.776253 4.296245 4.955347 2.475365 42 H 2.491820 7.491425 8.824354 10.690014 8.997359 43 H 3.227432 6.971385 8.518662 10.596883 9.608829 41 42 43 41 H 0.000000 42 H 6.657390 0.000000 43 H 7.234794 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258430 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8534527103 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8193052841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 0.000005 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1868 1799. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2449 2228. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001368 -0.000000231 -0.000000102 2 9 -0.000000274 -0.000001668 -0.000000005 3 9 -0.000001149 0.000001114 0.000000149 4 8 0.000000993 0.000000620 -0.000000080 5 1 0.000001230 0.000000766 -0.000000137 6 7 -0.000000023 0.000002020 0.000000019 7 7 0.000000888 0.000001388 -0.000000037 8 7 0.000000309 0.000001768 -0.000000018 9 7 0.000000084 -0.000000114 0.000000003 10 7 -0.000001001 -0.000001944 0.000000122 11 6 0.000000762 0.000001680 -0.000000129 12 6 -0.000000252 0.000002148 -0.000000034 13 6 0.000000265 0.000001654 -0.000000050 14 6 0.000000626 0.000001076 0.000000009 15 6 -0.000000442 0.000000131 -0.000000122 16 6 0.000000107 -0.000000539 0.000000056 17 6 -0.000000473 -0.000000842 0.000000106 18 6 -0.000001394 -0.000001034 0.000000124 19 6 -0.000001458 0.000000016 0.000000139 20 6 -0.000000974 0.000000313 0.000000134 21 6 -0.000000043 0.000000520 0.000000022 22 6 0.000000387 0.000000081 -0.000000061 23 6 0.000001059 -0.000000757 -0.000000105 24 6 0.000000578 -0.000000588 -0.000000055 25 6 0.000000158 -0.000000923 -0.000000021 26 6 0.000000583 -0.000001276 0.000000016 27 6 0.000000308 -0.000001610 -0.000000082 28 6 -0.000000438 -0.000001359 0.000000108 29 6 -0.000000858 -0.000001079 0.000000055 30 6 -0.000000570 -0.000000681 0.000000079 31 6 -0.000000751 -0.000001758 -0.000000007 32 1 0.000001061 0.000001448 -0.000000072 33 1 -0.000000722 0.000002375 0.000000045 34 1 0.000000613 -0.000000577 -0.000000035 35 1 -0.000001635 -0.000001343 0.000000086 36 1 -0.000000420 0.000000914 -0.000000012 37 1 0.000001658 -0.000001054 -0.000000151 38 1 0.000001207 -0.000001257 -0.000000114 39 1 0.000000672 -0.000001785 -0.000000078 40 1 -0.000001457 -0.000001026 0.000000138 41 1 -0.000000924 -0.000000543 0.000000123 42 1 -0.000000298 0.000001899 0.000000018 43 1 0.000000640 0.000002059 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000056 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 93 DE= 2.27D-11 DEPred=-2.32D-11 R=-9.81D-01 Trust test=-9.81D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00181 0.00284 0.01005 0.01087 Eigenvalues --- 0.01218 0.01473 0.01512 0.01591 0.01809 Eigenvalues --- 0.01882 0.01906 0.01990 0.02039 0.02099 Eigenvalues --- 0.02107 0.02151 0.02159 0.02166 0.02193 Eigenvalues --- 0.02206 0.02212 0.02231 0.02264 0.02409 Eigenvalues --- 0.02464 0.02498 0.02544 0.02591 0.02719 Eigenvalues --- 0.02843 0.03448 0.04933 0.05289 0.05448 Eigenvalues --- 0.05730 0.05983 0.06572 0.06856 0.07333 Eigenvalues --- 0.07656 0.08386 0.09120 0.10105 0.12190 Eigenvalues --- 0.13024 0.15193 0.15812 0.15933 0.15964 Eigenvalues --- 0.16000 0.16006 0.16011 0.16042 0.16124 Eigenvalues --- 0.16693 0.17697 0.18852 0.20438 0.21188 Eigenvalues --- 0.22009 0.22440 0.22840 0.23021 0.23901 Eigenvalues --- 0.23978 0.24301 0.24540 0.24717 0.25006 Eigenvalues --- 0.25032 0.25574 0.25960 0.26283 0.27747 Eigenvalues --- 0.29180 0.30169 0.30556 0.31345 0.32377 Eigenvalues --- 0.32720 0.33280 0.34382 0.34772 0.34994 Eigenvalues --- 0.35091 0.35178 0.35257 0.35365 0.35419 Eigenvalues --- 0.35462 0.35502 0.35619 0.35704 0.35798 Eigenvalues --- 0.35995 0.36067 0.36467 0.40538 0.41568 Eigenvalues --- 0.42121 0.42552 0.44181 0.45827 0.46593 Eigenvalues --- 0.46685 0.47879 0.48683 0.48923 0.50018 Eigenvalues --- 0.50793 0.51213 0.52100 0.52674 0.53707 Eigenvalues --- 0.55198 0.56731 0.57440 0.58232 0.61289 Eigenvalues --- 0.64489 0.66972 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.73378379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40446 0.59554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 0.00000 -0.00000 2.77269 R23 2.79033 -0.00000 -0.00000 0.00000 -0.00000 2.79033 R24 2.77300 -0.00000 -0.00000 0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.062132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726272 5.241552 7.313089 2 9 0 -1.081855 8.017232 3.886885 3 9 0 3.941677 9.708338 4.064320 4 8 0 3.113902 5.632913 4.849574 5 1 0 3.282466 5.418425 3.910377 6 7 0 5.207440 7.486102 0.927554 7 7 0 4.350343 6.048704 2.434516 8 7 0 4.957702 7.084132 3.062206 9 7 0 2.066885 7.504834 8.473768 10 7 0 -0.539529 9.410697 15.374358 11 6 0 4.524211 6.338774 1.157611 12 6 0 5.457658 7.928332 2.149252 13 6 0 4.960713 7.154503 4.513439 14 6 0 3.562376 6.916836 5.053807 15 6 0 2.450019 8.030573 4.955225 16 6 0 1.092103 7.559632 4.616762 17 6 0 0.152604 8.435604 4.211295 18 6 0 0.395084 9.854222 4.354286 19 6 0 1.684762 10.264455 4.333374 20 6 0 2.693081 9.394718 4.472199 21 6 0 3.118970 7.538264 6.306811 22 6 0 2.337696 6.872023 7.368987 23 6 0 1.066170 5.465768 8.879138 24 6 0 1.345611 6.720374 9.345926 25 6 0 0.942365 7.281870 10.649955 26 6 0 0.409156 6.470516 11.659460 27 6 0 0.024280 7.012881 12.874901 28 6 0 0.175012 8.386311 13.099501 29 6 0 0.713239 9.206758 12.102079 30 6 0 1.092506 8.653113 10.889355 31 6 0 -0.220070 8.952818 14.357609 32 1 0 4.145213 5.699414 0.373712 33 1 0 5.983095 8.833378 2.414279 34 1 0 0.855987 6.507996 4.712378 35 1 0 -0.443542 10.491753 4.629416 36 1 0 3.764691 8.310618 6.711806 37 1 0 0.507951 4.673835 9.356468 38 1 0 0.300766 5.402559 11.506672 39 1 0 -0.386271 6.377454 13.651151 40 1 0 0.830632 10.269935 12.278231 41 1 0 1.509687 9.282278 10.112394 42 1 0 5.360190 8.120780 4.807201 43 1 0 5.603750 6.364722 4.909671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227700 0.000000 3 F 5.951025 5.303508 0.000000 4 O 2.854398 4.920988 4.232130 0.000000 5 H 3.745861 5.079532 4.342996 0.978013 0.000000 6 N 7.611281 6.971009 4.047195 4.816580 4.108290 7 N 5.598010 5.957622 4.026933 2.744844 1.927636 8 N 5.648650 6.166605 2.987138 2.949630 2.510058 9 N 2.566249 5.587183 5.273851 4.211308 5.162874 10 N 9.354126 11.584382 12.169090 11.763940 12.726694 11 C 6.849983 6.457099 4.488013 4.014697 3.157007 12 C 6.914278 6.767016 3.022269 4.248985 3.759342 13 C 4.686047 6.135919 2.786075 2.416388 2.488808 14 C 3.358901 4.913396 2.985873 1.375245 1.905523 15 C 3.723167 3.689941 2.415295 2.490116 2.933938 16 C 3.611903 2.338421 3.611399 2.802520 3.143475 17 C 4.722238 1.343193 3.999816 4.126956 4.357746 18 C 5.639441 2.402986 3.561416 5.045466 5.311339 19 C 5.840375 3.592149 2.339940 4.874432 5.120116 20 C 5.123882 4.060813 1.350450 3.804035 4.058808 21 C 2.868290 4.871590 3.227202 2.398734 3.203645 22 C 1.742240 5.012970 4.640933 2.912959 3.868788 23 C 1.714210 6.003880 7.032099 4.523111 5.440845 24 C 2.542487 6.113556 6.600216 4.952435 5.915376 25 C 3.988995 7.097700 7.632444 6.409295 7.373630 26 C 4.704900 8.064017 8.980443 7.375079 8.331332 27 C 6.080142 9.111349 10.011884 8.709532 9.670613 28 C 6.765979 9.305279 9.877753 9.180390 10.144191 29 C 6.299486 8.492747 8.676403 8.434121 9.383836 30 C 4.982979 7.359809 7.470768 7.048873 7.997829 31 C 8.196767 10.547704 11.128465 10.608481 11.571704 32 H 7.363143 6.710954 5.452842 4.593622 3.651204 33 H 7.417553 7.262794 2.766871 4.940233 4.603652 34 H 3.020757 2.591228 4.492622 2.425443 2.778159 35 H 6.282898 2.661212 4.490347 6.025961 6.335520 36 H 3.733076 5.617407 2.999021 3.325889 4.055283 37 H 2.445814 6.604705 8.071154 5.293667 6.157293 38 H 4.432170 8.173697 9.337268 7.230751 8.160544 39 H 6.776735 9.925402 11.033279 9.501227 10.452849 40 H 7.123162 8.896458 8.801268 9.049875 9.978457 41 H 4.920415 6.861005 6.532633 6.602170 7.519117 42 H 5.270180 6.508275 2.254860 3.352177 3.524763 43 H 4.698167 6.962342 3.828430 2.595862 2.698598 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173663 6.618690 6.149700 0.000000 10 N 15.666584 14.235637 13.682892 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401106 12 C 1.323149 2.200119 1.340192 7.188615 14.596818 13 C 3.609627 2.432543 1.452941 4.917435 12.381544 14 C 4.478422 2.869709 2.437498 3.778672 11.382387 15 C 4.911410 3.727333 3.281424 3.578175 10.927053 16 C 5.527355 4.202527 4.193518 3.978655 11.036962 17 C 6.102120 5.145410 5.122094 4.764397 11.226925 18 C 6.364688 5.814771 5.491844 5.028387 11.068523 19 C 5.632771 5.336997 4.737347 4.990429 11.295118 20 C 4.746506 4.253761 3.529220 4.469490 11.371328 21 C 5.770687 4.327786 3.756944 2.409087 9.955452 22 C 7.078459 5.392365 5.045570 1.301664 8.877458 23 C 9.190188 7.256635 7.183301 2.307281 7.767150 24 C 9.293495 7.566184 7.257042 1.377053 6.865390 25 C 10.618741 8.979335 8.586965 2.459685 5.389610 26 C 11.799524 10.040442 9.745695 3.737180 4.831680 27 C 13.031814 11.342226 10.983292 4.876907 3.509229 28 C 13.201969 11.689298 11.194510 5.074799 2.595171 29 C 12.166697 10.801093 10.209815 4.230077 3.509818 30 C 10.841221 9.427659 8.869368 2.846581 4.832466 31 C 14.559378 13.095140 12.565326 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147440 33 H 2.151080 3.228111 2.128638 7.336152 14.520384 34 H 5.849506 4.196442 4.458594 4.075293 11.137817 35 H 7.394005 6.894897 6.575824 5.477497 10.799614 36 H 6.018215 4.873853 4.030771 2.576110 9.735312 37 H 10.051897 8.035401 8.076357 3.350222 7.729817 38 H 11.846279 9.955932 9.788960 4.091118 5.632962 39 H 13.943049 12.180168 11.882053 5.839029 3.491918 40 H 12.479745 11.274124 10.588538 4.862926 3.493084 41 H 10.062848 8.801996 8.150202 2.480902 5.648367 42 H 3.934184 3.308009 2.069213 4.966786 12.171088 43 H 4.155937 2.792363 2.085199 5.148986 12.511096 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612708 1.517837 0.000000 15 C 4.646108 4.114587 2.695599 1.577170 0.000000 16 C 5.023503 5.028182 3.891137 2.589680 1.476576 17 C 5.729976 5.714275 4.985020 3.826621 2.448591 18 C 6.294981 5.848152 5.306485 4.375992 2.812398 19 C 5.793005 4.945968 4.520628 3.905254 2.441832 20 C 4.866037 3.897340 3.187855 2.689580 1.467407 21 C 5.470624 4.786116 2.599129 1.467242 1.586395 22 C 6.606541 6.172162 3.887694 2.619524 2.679758 23 C 8.505419 8.404805 6.089221 4.792682 4.887777 24 C 8.791906 8.376169 6.050650 4.834763 4.713236 25 C 10.189389 9.647162 7.336223 6.189877 5.938311 26 C 11.280065 10.865388 8.500008 7.333257 7.179532 27 C 12.569752 12.058158 9.710945 8.584687 8.345129 28 C 12.873098 12.166513 9.906600 8.852501 8.463536 29 C 11.938602 11.099669 8.935337 7.939740 7.448312 30 C 10.575424 9.796390 7.606652 6.570277 6.119175 31 C 14.268194 13.502968 11.268634 10.247578 9.817573 32 H 1.080240 3.137377 4.463146 4.870843 5.412785 33 H 3.151286 1.079552 2.875823 4.062034 4.425328 34 H 5.110857 5.455488 4.160087 2.758309 2.217691 35 H 7.347056 6.895398 6.352689 5.385863 3.812644 36 H 5.942568 4.881514 2.756789 2.175435 2.211869 37 H 9.280281 9.329272 7.031055 5.733538 5.866026 38 H 11.216820 10.978815 8.584272 7.387192 7.378835 39 H 13.423966 12.994245 10.615640 9.476132 9.294971 40 H 12.359803 11.379309 9.330352 8.420094 7.827105 41 H 9.896449 8.990621 6.912691 5.949634 5.389562 42 H 4.146554 2.666688 1.086080 2.177712 2.915329 43 H 3.904361 3.175867 1.092818 2.119626 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639112 3.741087 4.073766 3.658350 2.644543 22 C 3.098233 4.146134 4.664297 4.598898 3.857677 23 C 4.748978 5.607432 6.339020 6.638827 6.124100 24 C 4.809741 5.543439 5.970006 6.148269 5.720228 25 C 6.041440 6.588716 6.822900 7.024682 6.759719 26 C 7.159063 7.707306 8.050791 8.348214 8.088510 27 C 8.344821 8.780585 8.989526 9.289112 9.132417 28 C 8.572124 8.888371 8.870286 9.091300 9.043666 29 C 7.673756 7.948174 7.781307 7.900339 7.884807 30 C 6.367191 6.747386 6.681032 6.777026 6.655202 31 C 9.927077 10.166321 10.062674 10.287568 10.315186 32 H 5.548456 6.176949 6.868105 6.524748 5.706273 33 H 5.513180 6.114091 6.002634 4.920017 3.921011 34 H 1.082050 2.112228 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160784 3.326651 36 H 3.477918 4.394923 4.392592 3.714905 2.709144 37 H 5.579773 6.383572 7.202150 7.607324 7.135658 38 H 7.262922 7.902142 8.425130 8.775516 8.434709 39 H 9.230564 9.676635 9.956412 10.306256 10.140979 40 H 8.130941 8.300599 7.946787 7.990639 8.072723 41 H 5.774414 6.114041 5.892814 5.864502 5.764101 42 H 4.309028 5.251016 5.278469 4.281194 2.974662 43 H 4.676384 5.872928 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028429 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209145 4.270242 2.794439 29 C 6.492808 5.521958 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295729 7.319563 9.048611 9.454140 10.879503 33 H 5.003232 6.456390 8.792687 8.603416 9.779698 34 H 2.953770 3.063584 4.300268 4.664183 5.988420 35 H 4.922220 5.323812 6.752770 6.298399 6.962110 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288248 4.840335 2.737476 2.738094 2.162735 39 H 8.220312 6.865143 5.070786 4.653168 3.404471 40 H 6.953875 6.157737 5.889765 4.632817 3.404746 41 H 4.484846 3.744491 4.035267 2.679132 2.147664 42 H 2.758844 4.154228 6.486013 6.219165 7.372837 43 H 3.082747 4.119794 6.095442 6.159432 7.451210 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228265 13.598809 12.713556 11.341169 33 H 11.051031 12.175643 12.169948 11.034685 9.786586 34 H 6.961538 8.220306 8.621811 7.868379 6.543127 35 H 8.143646 8.961552 8.749733 7.670075 6.702752 36 H 6.254988 7.325198 7.327630 6.258552 4.970894 37 H 2.922600 4.252580 5.282387 5.303575 4.304195 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735870 9.783599 8.717153 7.449101 43 H 8.517902 9.746562 10.031516 9.150137 7.832284 31 32 33 34 35 31 C 0.000000 32 H 15.006322 0.000000 33 H 13.458701 4.166948 0.000000 34 H 10.008273 5.504256 6.080780 0.000000 35 H 9.851700 7.882525 6.997050 4.191179 0.000000 36 H 8.645753 6.865465 4.864497 3.963296 5.177154 37 H 6.622017 9.745327 9.771028 5.005282 7.556357 38 H 4.582952 11.781795 11.257486 6.905990 8.587813 39 H 2.675669 14.045799 13.147915 9.025625 9.915767 40 H 2.676301 13.175495 11.220922 8.449554 7.757389 41 H 4.595917 10.706299 8.914811 6.106074 5.944828 42 H 11.092424 5.195672 2.573301 4.785176 6.271876 43 H 11.396431 4.810914 3.530601 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591382 2.279768 0.000000 39 H 8.313971 4.705980 2.453819 0.000000 40 H 6.590350 6.321167 4.956552 4.303159 0.000000 41 H 4.194421 4.776258 4.296245 4.955347 2.475365 42 H 2.491822 7.491428 8.824365 10.690017 8.997336 43 H 3.227435 6.971390 8.518675 10.596886 9.608799 41 42 43 41 H 0.000000 42 H 6.657366 0.000000 43 H 7.234764 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258425 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8531644430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8190170235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000004 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1272 225. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2501 2428. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001359 -0.000000296 -0.000000099 2 9 -0.000000168 -0.000001647 0.000000052 3 9 -0.000001259 0.000001099 0.000000130 4 8 0.000001097 0.000000652 -0.000000130 5 1 0.000001211 0.000000793 -0.000000081 6 7 0.000000085 0.000002022 0.000000008 7 7 0.000000829 0.000001496 -0.000000087 8 7 0.000000293 0.000001763 -0.000000058 9 7 -0.000000039 -0.000000091 0.000000038 10 7 -0.000000999 -0.000001994 -0.000000014 11 6 0.000000659 0.000001609 -0.000000054 12 6 -0.000000193 0.000002098 0.000000010 13 6 0.000000246 0.000001710 -0.000000030 14 6 0.000000359 0.000000779 -0.000000035 15 6 -0.000000114 0.000000441 -0.000000007 16 6 -0.000000005 -0.000000515 0.000000005 17 6 -0.000000660 -0.000000997 0.000000011 18 6 -0.000001170 -0.000000833 0.000000131 19 6 -0.000001409 -0.000000285 0.000000154 20 6 -0.000001128 0.000000539 0.000000038 21 6 0.000000070 0.000000568 -0.000000019 22 6 0.000000396 0.000000034 -0.000000076 23 6 0.000001224 -0.000000668 -0.000000095 24 6 0.000000468 -0.000000623 0.000000005 25 6 0.000000187 -0.000000863 -0.000000027 26 6 0.000000707 -0.000001212 -0.000000109 27 6 0.000000351 -0.000001736 -0.000000048 28 6 -0.000000405 -0.000001523 -0.000000110 29 6 -0.000000862 -0.000000950 -0.000000135 30 6 -0.000000622 -0.000000869 0.000000020 31 6 -0.000000881 -0.000001530 0.000000519 32 1 0.000001038 0.000001454 -0.000000102 33 1 -0.000000688 0.000002361 0.000000059 34 1 0.000000595 -0.000000670 -0.000000043 35 1 -0.000001669 -0.000001342 0.000000165 36 1 -0.000000404 0.000000900 0.000000037 37 1 0.000001663 -0.000001047 -0.000000153 38 1 0.000001296 -0.000001276 -0.000000070 39 1 0.000000732 -0.000001784 -0.000000006 40 1 -0.000001566 -0.000000983 0.000000146 41 1 -0.000001004 -0.000000527 0.000000098 42 1 -0.000000302 0.000001907 0.000000024 43 1 0.000000684 0.000002038 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000892 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 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 94 DE= -5.37D-11 DEPred=-3.06D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00252 0.00371 0.00946 0.01083 Eigenvalues --- 0.01203 0.01426 0.01515 0.01591 0.01809 Eigenvalues --- 0.01884 0.01906 0.01976 0.02036 0.02098 Eigenvalues --- 0.02105 0.02130 0.02152 0.02161 0.02193 Eigenvalues --- 0.02205 0.02212 0.02228 0.02263 0.02390 Eigenvalues --- 0.02472 0.02505 0.02560 0.02577 0.02715 Eigenvalues --- 0.02811 0.03451 0.04521 0.05305 0.05416 Eigenvalues --- 0.05738 0.05918 0.06559 0.06754 0.07305 Eigenvalues --- 0.07511 0.08385 0.09062 0.10092 0.12176 Eigenvalues --- 0.13028 0.14928 0.15767 0.15890 0.15961 Eigenvalues --- 0.15997 0.16000 0.16006 0.16041 0.16123 Eigenvalues --- 0.16664 0.17636 0.18843 0.20418 0.21169 Eigenvalues --- 0.22001 0.22244 0.22853 0.23021 0.23903 Eigenvalues --- 0.23971 0.24305 0.24422 0.24668 0.24984 Eigenvalues --- 0.25018 0.25589 0.25921 0.26226 0.27627 Eigenvalues --- 0.29101 0.29902 0.30453 0.31330 0.32427 Eigenvalues --- 0.32734 0.33264 0.34278 0.34741 0.34994 Eigenvalues --- 0.35042 0.35177 0.35246 0.35364 0.35420 Eigenvalues --- 0.35465 0.35473 0.35622 0.35715 0.35799 Eigenvalues --- 0.35996 0.36063 0.36503 0.40330 0.41220 Eigenvalues --- 0.42087 0.42553 0.44196 0.45825 0.46311 Eigenvalues --- 0.46674 0.47861 0.48511 0.48752 0.50020 Eigenvalues --- 0.50335 0.51191 0.52055 0.52628 0.53692 Eigenvalues --- 0.55090 0.56720 0.57410 0.58184 0.61321 Eigenvalues --- 0.64489 0.66993 1.28416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.80515350D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37115 0.62885 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 -0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79033 0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 -0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 -0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 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0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D94 -0.00639 0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 -0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 0.00000 -0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.030348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726287 5.241544 7.313096 2 9 0 -1.081847 8.017251 3.886895 3 9 0 3.941695 9.708336 4.064339 4 8 0 3.113897 5.632911 4.849570 5 1 0 3.282459 5.418424 3.910373 6 7 0 5.207419 7.486106 0.927549 7 7 0 4.350334 6.048700 2.434511 8 7 0 4.957696 7.084127 3.062201 9 7 0 2.066889 7.504831 8.473768 10 7 0 -0.539553 9.410701 15.374347 11 6 0 4.524193 6.338776 1.157606 12 6 0 5.457645 7.928331 2.149247 13 6 0 4.960714 7.154493 4.513434 14 6 0 3.562379 6.916831 5.053808 15 6 0 2.450026 8.030576 4.955233 16 6 0 1.092108 7.559642 4.616774 17 6 0 0.152614 8.435618 4.211303 18 6 0 0.395101 9.854234 4.354289 19 6 0 1.684782 10.264463 4.333380 20 6 0 2.693095 9.394720 4.472209 21 6 0 3.118981 7.538257 6.306814 22 6 0 2.337704 6.872018 7.368990 23 6 0 1.066182 5.465761 8.879143 24 6 0 1.345617 6.720371 9.345928 25 6 0 0.942365 7.281869 10.649954 26 6 0 0.409178 6.470511 11.659468 27 6 0 0.024296 7.012877 12.874906 28 6 0 0.175000 8.386312 13.099494 29 6 0 0.713205 9.206763 12.102064 30 6 0 1.092479 8.653116 10.889343 31 6 0 -0.220088 8.952820 14.357600 32 1 0 4.145190 5.699419 0.373706 33 1 0 5.983082 8.833377 2.414275 34 1 0 0.855986 6.508008 4.712394 35 1 0 -0.443523 10.491771 4.629413 36 1 0 3.764707 8.310606 6.711809 37 1 0 0.507964 4.673829 9.356475 38 1 0 0.300811 5.402550 11.506689 39 1 0 -0.386238 6.377447 13.651163 40 1 0 0.830577 10.269944 12.278207 41 1 0 1.509643 9.282284 10.112375 42 1 0 5.360198 8.120766 4.807198 43 1 0 5.603749 6.364706 4.909660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227717 0.000000 3 F 5.951023 5.303511 0.000000 4 O 2.854398 4.920985 4.232130 0.000000 5 H 3.745862 5.079530 4.342999 0.978013 0.000000 6 N 7.611278 6.970991 4.047198 4.816577 4.108287 7 N 5.598010 5.957618 4.026941 2.744844 1.927635 8 N 5.648648 6.166597 2.987141 2.949629 2.510056 9 N 2.566249 5.587175 5.273841 4.211308 5.162875 10 N 9.354125 11.584358 12.169077 11.763941 12.726694 11 C 6.849982 6.457088 4.488021 4.014696 3.157005 12 C 6.914274 6.767000 3.022267 4.248983 3.759339 13 C 4.686043 6.135915 2.786073 2.416388 2.488807 14 C 3.358899 4.913395 2.985871 1.375245 1.905523 15 C 3.723173 3.689940 2.415294 2.490117 2.933941 16 C 3.611913 2.338421 3.611401 2.802519 3.143477 17 C 4.722253 1.343193 3.999818 4.126953 4.357745 18 C 5.639459 2.402986 3.561416 5.045465 5.311337 19 C 5.840389 3.592151 2.339940 4.874432 5.120117 20 C 5.123888 4.060813 1.350450 3.804035 4.058810 21 C 2.868290 4.871591 3.227196 2.398734 3.203646 22 C 1.742240 5.012972 4.640927 2.912959 3.868788 23 C 1.714210 6.003888 7.032094 4.523110 5.440845 24 C 2.542487 6.113553 6.600207 4.952435 5.915376 25 C 3.988995 7.097690 7.632434 6.409295 7.373630 26 C 4.704900 8.064023 8.980433 7.375078 8.331332 27 C 6.080142 9.111348 10.011873 8.709532 9.670613 28 C 6.765978 9.305260 9.877741 9.180390 10.144190 29 C 6.299485 8.492712 8.676390 8.434121 9.383836 30 C 4.982979 7.359776 7.470756 7.048873 7.997828 31 C 8.196767 10.547682 11.128453 10.608481 11.571704 32 H 7.363143 6.710944 5.452852 4.593620 3.651202 33 H 7.417548 7.262775 2.766862 4.940230 4.603648 34 H 3.020763 2.591228 4.492625 2.425443 2.778165 35 H 6.282922 2.661210 4.490347 6.025962 6.335519 36 H 3.733074 5.617410 2.999012 3.325888 4.055283 37 H 2.445814 6.604717 8.071150 5.293667 6.157293 38 H 4.432169 8.173718 9.337258 7.230750 8.160544 39 H 6.776735 9.925410 11.033269 9.501227 10.452849 40 H 7.123161 8.896410 8.801254 9.049876 9.978457 41 H 4.920414 6.860957 6.532620 6.602171 7.519116 42 H 5.270176 6.508274 2.254855 3.352176 3.524762 43 H 4.698160 6.962338 3.828427 2.595862 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618691 6.149700 0.000000 10 N 15.666580 14.235638 13.682895 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401102 12 C 1.323149 2.200119 1.340192 7.188612 14.596817 13 C 3.609627 2.432542 1.452941 4.917439 12.381552 14 C 4.478420 2.869711 2.437497 3.778672 11.382388 15 C 4.911405 3.727337 3.281424 3.578169 10.927043 16 C 5.527347 4.202529 4.193516 3.978644 11.036943 17 C 6.102104 5.145408 5.122087 4.764391 11.226906 18 C 6.364667 5.814766 5.491836 5.028387 11.068512 19 C 5.632755 5.336996 4.737341 4.990430 11.295111 20 C 4.746499 4.253764 3.529218 4.469484 11.371318 21 C 5.770683 4.327787 3.756943 2.409088 9.955454 22 C 7.078455 5.392366 5.045570 1.301664 8.877458 23 C 9.190184 7.256635 7.183300 2.307281 7.767149 24 C 9.293491 7.566185 7.257042 1.377053 6.865390 25 C 10.618736 8.979336 8.586966 2.459685 5.389610 26 C 11.799519 10.040442 9.745693 3.737179 4.831680 27 C 13.031809 11.342226 10.983291 4.876906 3.509229 28 C 13.201964 11.689299 11.194513 5.074800 2.595171 29 C 12.166693 10.801095 10.209819 4.230079 3.509819 30 C 10.841217 9.427660 8.869373 2.846583 4.832466 31 C 14.559373 13.095141 12.565329 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555107 16.147435 33 H 2.151080 3.228111 2.128638 7.336148 14.520384 34 H 5.849504 4.196449 4.458596 4.075277 11.137792 35 H 7.393982 6.894892 6.575816 5.477504 10.799608 36 H 6.018213 4.873854 4.030770 2.576113 9.735318 37 H 10.051893 8.035400 8.076356 3.350222 7.729814 38 H 11.846274 9.955931 9.788955 4.091115 5.632962 39 H 13.943044 12.180168 11.882051 5.839028 3.491918 40 H 12.479741 11.274127 10.588545 4.862928 3.493084 41 H 10.062844 8.801999 8.150209 2.480906 5.648367 42 H 3.934185 3.308009 2.069213 4.966790 12.171098 43 H 4.155939 2.792360 2.085199 5.148993 12.511111 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612705 1.517837 0.000000 15 C 4.646108 4.114581 2.695600 1.577172 0.000000 16 C 5.023501 5.028174 3.891136 2.589680 1.476576 17 C 5.729966 5.714260 4.985017 3.826620 2.448590 18 C 6.294969 5.848134 5.306483 4.375993 2.812398 19 C 5.792997 4.945952 4.520627 3.905256 2.441834 20 C 4.866036 3.897331 3.187855 2.689581 1.467407 21 C 5.470623 4.786112 2.599129 1.467242 1.586395 22 C 6.606540 6.172159 3.887695 2.619524 2.679757 23 C 8.505417 8.404802 6.089220 4.792681 4.887777 24 C 8.791904 8.376166 6.050652 4.834762 4.713233 25 C 10.189386 9.647160 7.336227 6.189877 5.938304 26 C 11.280062 10.865384 8.500007 7.333255 7.179529 27 C 12.569749 12.058154 9.710947 8.584686 8.345124 28 C 12.873095 12.166511 9.906607 8.852501 8.463527 29 C 11.938599 11.099670 8.935348 7.939742 7.448299 30 C 10.575421 9.796390 7.606663 6.570279 6.119163 31 C 14.268191 13.502967 11.268642 10.247578 9.817564 32 H 1.080240 3.137377 4.463145 4.870843 5.412787 33 H 3.151286 1.079551 2.875823 4.062030 4.425318 34 H 5.110861 5.455484 4.160087 2.758308 2.217690 35 H 7.347041 6.895378 6.352689 5.385866 3.812646 36 H 5.942567 4.881510 2.756788 2.175434 2.211868 37 H 9.280279 9.329268 7.031053 5.733537 5.866028 38 H 11.216817 10.978808 8.584265 7.387188 7.378836 39 H 13.423963 12.994240 10.615639 9.476130 9.294968 40 H 12.359799 11.379311 9.330368 8.420098 7.827089 41 H 9.896445 8.990623 6.912707 5.949638 5.389546 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904360 3.175870 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639111 3.741090 4.073773 3.658356 2.644543 22 C 3.098230 4.146137 4.664305 4.598904 3.857676 23 C 4.748979 5.607440 6.339033 6.638838 6.124102 24 C 4.809734 5.543438 5.970011 6.148273 5.720225 25 C 6.041428 6.588708 6.822900 7.024683 6.759714 26 C 7.159060 7.707310 8.050802 8.348222 8.088508 27 C 8.344814 8.780585 8.989533 9.289117 9.132413 28 C 8.572107 8.888356 8.870279 9.091295 9.043657 29 C 7.673731 7.948147 7.781287 7.900326 7.884794 30 C 6.367167 6.747360 6.681014 6.777014 6.655190 31 C 9.927059 10.166304 10.062665 10.287562 10.315176 32 H 5.548456 6.176941 6.868093 6.524742 5.706274 33 H 5.513169 6.114073 6.002611 4.919996 3.920997 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477917 4.394926 4.392600 3.714912 2.709145 37 H 5.579776 6.383582 7.202166 7.607336 7.135661 38 H 7.262928 7.902159 8.425153 8.775530 8.434710 39 H 9.230563 9.676641 9.956425 10.306265 10.140977 40 H 8.130910 8.300561 7.946755 7.990618 8.072706 41 H 5.774380 6.114002 5.892782 5.864480 5.764084 42 H 4.309027 5.251015 5.278468 4.281195 2.974663 43 H 4.676383 5.872925 6.294065 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721083 3.028429 2.508349 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209144 4.270242 2.794439 29 C 6.492811 5.521959 4.950445 3.765419 2.422056 30 C 5.133146 4.137122 3.768398 2.486305 1.400057 31 C 8.829809 7.727400 6.620239 5.705447 4.229659 32 H 6.295729 7.319562 9.048610 9.454137 10.879499 33 H 5.003227 6.456385 8.792682 8.603412 9.779694 34 H 2.953766 3.063576 4.300263 4.664169 5.988401 35 H 4.922230 5.323826 6.752791 6.298412 6.962117 36 H 1.085130 2.130202 4.480236 3.914004 4.953070 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288244 4.840333 2.737478 2.738094 2.162735 39 H 8.220310 6.865141 5.070786 4.653168 3.404470 40 H 6.953879 6.157739 5.889763 4.632817 3.404746 41 H 4.484851 3.744493 4.035265 2.679132 2.147664 42 H 2.758844 4.154229 6.486012 6.219167 7.372842 43 H 3.082748 4.119795 6.095441 6.159436 7.451219 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913051 13.228262 13.598804 12.713550 11.341163 33 H 11.051025 12.175638 12.169946 11.034686 9.786586 34 H 6.961529 8.220292 8.621788 7.868348 6.543097 35 H 8.143667 8.961568 8.749731 7.670057 6.702737 36 H 6.254987 7.325199 7.327636 6.258563 4.970906 37 H 2.922602 4.252580 5.282385 5.303572 4.304192 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613336 9.735871 9.783607 8.717167 7.449115 43 H 8.517903 9.746566 10.031529 9.150158 7.832303 31 32 33 34 35 31 C 0.000000 32 H 15.006317 0.000000 33 H 13.458700 4.166948 0.000000 34 H 10.008249 5.504261 6.080774 0.000000 35 H 9.851696 7.882510 6.997025 4.191178 0.000000 36 H 8.645759 6.865465 4.864492 3.963292 5.177167 37 H 6.622015 9.745326 9.771023 5.005279 7.556380 38 H 4.582952 11.781794 11.257476 6.905990 8.587847 39 H 2.675669 14.045797 13.147908 9.025617 9.915791 40 H 2.676301 13.175488 11.220926 8.449517 7.757357 41 H 4.595917 10.706292 8.914814 6.106036 5.944795 42 H 11.092434 5.195672 2.573301 4.785176 6.271878 43 H 11.396446 4.810912 3.530606 4.754020 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591376 2.279774 0.000000 39 H 8.313969 4.705982 2.453820 0.000000 40 H 6.590365 6.321163 4.956552 4.303159 0.000000 41 H 4.194439 4.776254 4.296245 4.955347 2.475365 42 H 2.491821 7.491426 8.824357 10.690015 8.997355 43 H 3.227436 6.971387 8.518666 10.596885 9.608826 41 42 43 41 H 0.000000 42 H 6.657387 0.000000 43 H 7.234791 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258429 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8534893807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8193419521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000006 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2424 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2874 554. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001311 -0.000000234 -0.000000141 2 9 -0.000000328 -0.000001702 0.000000011 3 9 -0.000001162 0.000001181 0.000000085 4 8 0.000001078 0.000000599 -0.000000040 5 1 0.000001219 0.000000778 -0.000000160 6 7 0.000000020 0.000001985 0.000000015 7 7 0.000000819 0.000001438 -0.000000078 8 7 0.000000293 0.000001776 -0.000000041 9 7 0.000000094 -0.000000204 -0.000000051 10 7 -0.000000993 -0.000001972 0.000000073 11 6 0.000000754 0.000001636 -0.000000107 12 6 -0.000000184 0.000002109 0.000000031 13 6 0.000000175 0.000001644 0.000000026 14 6 0.000000433 0.000001171 -0.000000063 15 6 -0.000000389 -0.000000017 0.000000092 16 6 0.000000001 -0.000000453 -0.000000046 17 6 -0.000000244 -0.000000983 0.000000055 18 6 -0.000001301 -0.000000836 0.000000106 19 6 -0.000001679 -0.000000145 0.000000138 20 6 -0.000000920 0.000000459 0.000000104 21 6 -0.000000055 0.000000524 0.000000041 22 6 0.000000447 0.000000133 -0.000000014 23 6 0.000001185 -0.000000742 -0.000000087 24 6 0.000000499 -0.000000528 -0.000000077 25 6 0.000000173 -0.000000885 0.000000007 26 6 0.000000600 -0.000001203 -0.000000049 27 6 0.000000330 -0.000001468 -0.000000058 28 6 -0.000000426 -0.000001436 0.000000031 29 6 -0.000000897 -0.000001129 0.000000139 30 6 -0.000000569 -0.000000811 0.000000065 31 6 -0.000000768 -0.000001702 0.000000091 32 1 0.000001059 0.000001445 -0.000000102 33 1 -0.000000709 0.000002384 0.000000044 34 1 0.000000610 -0.000000585 -0.000000068 35 1 -0.000001597 -0.000001358 0.000000173 36 1 -0.000000402 0.000000916 0.000000018 37 1 0.000001634 -0.000001081 -0.000000137 38 1 0.000001207 -0.000001292 -0.000000126 39 1 0.000000664 -0.000001776 -0.000000059 40 1 -0.000001473 -0.000001030 0.000000151 41 1 -0.000000921 -0.000000534 0.000000082 42 1 -0.000000293 0.000001901 0.000000019 43 1 0.000000704 0.000002028 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000047 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 95 DE= -5.00D-12 DEPred=-3.03D-11 R= 1.65D-01 Trust test= 1.65D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00199 0.00281 0.01001 0.01085 Eigenvalues --- 0.01216 0.01479 0.01518 0.01592 0.01808 Eigenvalues --- 0.01884 0.01906 0.01996 0.02042 0.02099 Eigenvalues --- 0.02107 0.02151 0.02160 0.02175 0.02193 Eigenvalues --- 0.02207 0.02212 0.02232 0.02267 0.02408 Eigenvalues --- 0.02464 0.02496 0.02545 0.02593 0.02721 Eigenvalues --- 0.02836 0.03448 0.04966 0.05309 0.05438 Eigenvalues --- 0.05734 0.06000 0.06567 0.06896 0.07341 Eigenvalues --- 0.07648 0.08378 0.09126 0.10087 0.12175 Eigenvalues --- 0.13025 0.15243 0.15810 0.15939 0.15966 Eigenvalues --- 0.16000 0.16005 0.16017 0.16042 0.16124 Eigenvalues --- 0.16689 0.17710 0.18899 0.20423 0.21177 Eigenvalues --- 0.22014 0.22419 0.22852 0.23024 0.23913 Eigenvalues --- 0.23988 0.24302 0.24570 0.24707 0.25007 Eigenvalues --- 0.25039 0.25589 0.25960 0.26307 0.27801 Eigenvalues --- 0.29098 0.30267 0.30657 0.31213 0.32291 Eigenvalues --- 0.32622 0.33279 0.34402 0.34781 0.34994 Eigenvalues --- 0.35091 0.35177 0.35258 0.35364 0.35419 Eigenvalues --- 0.35461 0.35500 0.35608 0.35715 0.35802 Eigenvalues --- 0.35995 0.36068 0.36437 0.40582 0.41399 Eigenvalues --- 0.42115 0.42551 0.44151 0.45827 0.46603 Eigenvalues --- 0.46692 0.47883 0.48622 0.48983 0.50016 Eigenvalues --- 0.50910 0.51233 0.52114 0.52650 0.53692 Eigenvalues --- 0.55105 0.56761 0.57428 0.58262 0.61342 Eigenvalues --- 0.64489 0.66922 1.28501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.58462038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63331 0.36669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 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-0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.862440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726282 5.241547 7.313093 2 9 0 -1.081853 8.017246 3.886895 3 9 0 3.941685 9.708336 4.064324 4 8 0 3.113897 5.632912 4.849571 5 1 0 3.282458 5.418426 3.910373 6 7 0 5.207436 7.486100 0.927551 7 7 0 4.350334 6.048704 2.434512 8 7 0 4.957699 7.084129 3.062203 9 7 0 2.066886 7.504832 8.473767 10 7 0 -0.539544 9.410700 15.374351 11 6 0 4.524202 6.338776 1.157607 12 6 0 5.457659 7.928327 2.149250 13 6 0 4.960713 7.154497 4.513436 14 6 0 3.562376 6.916834 5.053806 15 6 0 2.450023 8.030575 4.955229 16 6 0 1.092105 7.559639 4.616769 17 6 0 0.152608 8.435614 4.211303 18 6 0 0.395093 9.854231 4.354295 19 6 0 1.684772 10.264460 4.333381 20 6 0 2.693088 9.394720 4.472204 21 6 0 3.118975 7.538260 6.306812 22 6 0 2.337700 6.872020 7.368988 23 6 0 1.066179 5.465763 8.879141 24 6 0 1.345614 6.720372 9.345927 25 6 0 0.942365 7.281869 10.649954 26 6 0 0.409172 6.470512 11.659466 27 6 0 0.024292 7.012879 12.874904 28 6 0 0.175005 8.386312 13.099496 29 6 0 0.713215 9.206762 12.102068 30 6 0 1.092487 8.653115 10.889346 31 6 0 -0.220081 8.952820 14.357603 32 1 0 4.145200 5.699419 0.373707 33 1 0 5.983100 8.833370 2.414278 34 1 0 0.855985 6.508004 4.712385 35 1 0 -0.443531 10.491765 4.629426 36 1 0 3.764700 8.310611 6.711807 37 1 0 0.507962 4.673830 9.356473 38 1 0 0.300799 5.402553 11.506684 39 1 0 -0.386246 6.377449 13.651160 40 1 0 0.830593 10.269942 12.278213 41 1 0 1.509655 9.282283 10.112379 42 1 0 5.360194 8.120772 4.807199 43 1 0 5.603748 6.364712 4.909665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227711 0.000000 3 F 5.951027 5.303508 0.000000 4 O 2.854398 4.920987 4.232130 0.000000 5 H 3.745861 5.079531 4.342995 0.978013 0.000000 6 N 7.611282 6.971011 4.047197 4.816581 4.108290 7 N 5.598010 5.957620 4.026932 2.744844 1.927635 8 N 5.648649 6.166605 2.987138 2.949630 2.510058 9 N 2.566249 5.587175 5.273849 4.211308 5.162874 10 N 9.354126 11.584362 12.169088 11.763941 12.726694 11 C 6.849984 6.457099 4.488013 4.014698 3.157007 12 C 6.914278 6.767018 3.022270 4.248986 3.759343 13 C 4.686043 6.135918 2.786075 2.416388 2.488808 14 C 3.358899 4.913396 2.985873 1.375245 1.905523 15 C 3.723171 3.689941 2.415295 2.490116 2.933938 16 C 3.611911 2.338421 3.611399 2.802520 3.143475 17 C 4.722248 1.343193 3.999816 4.126955 4.357746 18 C 5.639451 2.402986 3.561416 5.045466 5.311338 19 C 5.840382 3.592149 2.339940 4.874431 5.120115 20 C 5.123886 4.060813 1.350450 3.804035 4.058808 21 C 2.868290 4.871590 3.227202 2.398735 3.203645 22 C 1.742240 5.012969 4.640933 2.912959 3.868788 23 C 1.714210 6.003885 7.032100 4.523110 5.440845 24 C 2.542487 6.113551 6.600215 4.952435 5.915376 25 C 3.988995 7.097690 7.632443 6.409295 7.373629 26 C 4.704900 8.064018 8.980442 7.375078 8.331332 27 C 6.080142 9.111346 10.011882 8.709532 9.670612 28 C 6.765978 9.305263 9.877751 9.180390 10.144190 29 C 6.299485 8.492719 8.676401 8.434121 9.383836 30 C 4.982979 7.359783 7.470766 7.048873 7.997828 31 C 8.196767 10.547686 11.128464 10.608481 11.571704 32 H 7.363144 6.710954 5.452842 4.593622 3.651204 33 H 7.417553 7.262798 2.766874 4.940233 4.603652 34 H 3.020764 2.591228 4.492622 2.425443 2.778160 35 H 6.282909 2.661212 4.490347 6.025961 6.335519 36 H 3.733074 5.617407 2.999021 3.325889 4.055283 37 H 2.445814 6.604712 8.071155 5.293667 6.157293 38 H 4.432170 8.173709 9.337266 7.230750 8.160544 39 H 6.776735 9.925405 11.033278 9.501227 10.452849 40 H 7.123161 8.896421 8.801265 9.049876 9.978457 41 H 4.920414 6.860968 6.532631 6.602170 7.519116 42 H 5.270176 6.508275 2.254859 3.352176 3.524763 43 H 4.698160 6.962341 3.828430 2.595862 2.698598 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173664 6.618689 6.149700 0.000000 10 N 15.666585 14.235637 13.682894 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401105 12 C 1.323149 2.200119 1.340192 7.188616 14.596820 13 C 3.609627 2.432543 1.452941 4.917437 12.381548 14 C 4.478423 2.869709 2.437498 3.778673 11.382388 15 C 4.911412 3.727333 3.281424 3.578172 10.927047 16 C 5.527358 4.202526 4.193519 3.978648 11.036951 17 C 6.102122 5.145409 5.122094 4.764390 11.226910 18 C 6.364689 5.814769 5.491843 5.028382 11.068510 19 C 5.632772 5.336995 4.737346 4.990426 11.295110 20 C 4.746508 4.253760 3.529220 4.469487 11.371323 21 C 5.770688 4.327786 3.756944 2.409088 9.955453 22 C 7.078459 5.392365 5.045570 1.301664 8.877458 23 C 9.190188 7.256635 7.183300 2.307281 7.767150 24 C 9.293495 7.566184 7.257042 1.377053 6.865390 25 C 10.618741 8.979334 8.586965 2.459685 5.389610 26 C 11.799523 10.040441 9.745694 3.737179 4.831680 27 C 13.031814 11.342225 10.983291 4.876907 3.509229 28 C 13.201969 11.689298 11.194512 5.074800 2.595171 29 C 12.166698 10.801093 10.209818 4.230078 3.509819 30 C 10.841222 9.427659 8.869371 2.846582 4.832466 31 C 14.559379 13.095140 12.565328 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147438 33 H 2.151080 3.228111 2.128638 7.336154 14.520389 34 H 5.849510 4.196443 4.458596 4.075285 11.137803 35 H 7.394006 6.894895 6.575823 5.477492 10.799598 36 H 6.018216 4.873853 4.030771 2.576112 9.735316 37 H 10.051898 8.035400 8.076356 3.350222 7.729816 38 H 11.846278 9.955931 9.788957 4.091116 5.632962 39 H 13.943049 12.180167 11.882052 5.839028 3.491919 40 H 12.479746 11.274124 10.588543 4.862927 3.493085 41 H 10.062849 8.801996 8.150207 2.480905 5.648367 42 H 3.934184 3.308009 2.069213 4.966788 12.171094 43 H 4.155937 2.792363 2.085199 5.148989 12.511104 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612709 1.517837 0.000000 15 C 4.646109 4.114589 2.695600 1.577171 0.000000 16 C 5.023504 5.028185 3.891137 2.589680 1.476576 17 C 5.729976 5.714278 4.985019 3.826621 2.448591 18 C 6.294980 5.848154 5.306484 4.375992 2.812398 19 C 5.793004 4.945970 4.520628 3.905254 2.441832 20 C 4.866037 3.897342 3.187855 2.689580 1.467407 21 C 5.470625 4.786117 2.599128 1.467242 1.586395 22 C 6.606541 6.172163 3.887694 2.619524 2.679757 23 C 8.505419 8.404805 6.089220 4.792681 4.887778 24 C 8.791906 8.376170 6.050650 4.834763 4.713234 25 C 10.189388 9.647163 7.336225 6.189878 5.938307 26 C 11.280065 10.865388 8.500006 7.333256 7.179531 27 C 12.569751 12.058158 9.710945 8.584686 8.345127 28 C 12.873097 12.166515 9.906604 8.852501 8.463530 29 C 11.938601 11.099673 8.935344 7.939741 7.448304 30 C 10.575423 9.796394 7.606659 6.570278 6.119167 31 C 14.268193 13.502970 11.268639 10.247578 9.817568 32 H 1.080240 3.137377 4.463146 4.870843 5.412786 33 H 3.151287 1.079552 2.875823 4.062035 4.425330 34 H 5.110861 5.455491 4.160087 2.758308 2.217691 35 H 7.347055 6.895399 6.352689 5.385863 3.812644 36 H 5.942568 4.881514 2.756788 2.175435 2.211869 37 H 9.280282 9.329272 7.031053 5.733538 5.866028 38 H 11.216819 10.978812 8.584266 7.387189 7.378836 39 H 13.423966 12.994244 10.615638 9.476130 9.294970 40 H 12.359801 11.379315 9.330362 8.420097 7.827095 41 H 9.896447 8.990627 6.912701 5.949637 5.389552 42 H 4.146554 2.666688 1.086079 2.177712 2.915329 43 H 3.904361 3.175866 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639111 3.741088 4.073767 3.658351 2.644543 22 C 3.098231 4.146134 4.664298 4.598899 3.857677 23 C 4.748980 5.607436 6.339026 6.638832 6.124102 24 C 4.809737 5.543436 5.970005 6.148268 5.720227 25 C 6.041432 6.588708 6.822894 7.024679 6.759717 26 C 7.159062 7.707307 8.050793 8.348216 8.088510 27 C 8.344817 8.780583 8.989525 9.289112 9.132416 28 C 8.572113 8.888358 8.870275 9.091293 9.043661 29 C 7.673740 7.948152 7.781286 7.900326 7.884799 30 C 6.367175 6.747365 6.681013 6.777013 6.655195 31 C 9.927066 10.166307 10.062662 10.287561 10.315181 32 H 5.548457 6.176949 6.868103 6.524747 5.706273 33 H 5.513184 6.114094 6.002637 4.920020 3.921014 34 H 1.082050 2.112228 3.396747 3.865423 3.430126 35 H 3.309939 2.181276 1.088777 2.160783 3.326651 36 H 3.477917 4.394924 4.392594 3.714907 2.709145 37 H 5.579777 6.383578 7.202158 7.607331 7.135661 38 H 7.262927 7.902152 8.425141 8.775523 8.434711 39 H 9.230565 9.676637 9.956416 10.306259 10.140979 40 H 8.130920 8.300570 7.946758 7.990620 8.072713 41 H 5.774391 6.114011 5.892785 5.864483 5.764090 42 H 4.309028 5.251016 5.278469 4.281194 2.974663 43 H 4.676384 5.872927 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721084 3.028429 2.508349 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209145 4.270242 2.794439 29 C 6.492810 5.521958 4.950446 3.765419 2.422056 30 C 5.133145 4.137122 3.768399 2.486305 1.400057 31 C 8.829808 7.727400 6.620240 5.705447 4.229659 32 H 6.295729 7.319563 9.048612 9.454139 10.879502 33 H 5.003233 6.456391 8.792687 8.603418 9.779700 34 H 2.953769 3.063581 4.300268 4.664177 5.988410 35 H 4.922221 5.323814 6.752777 6.298398 6.962104 36 H 1.085130 2.130201 4.480235 3.914003 4.953068 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288246 4.840334 2.737477 2.738094 2.162735 39 H 8.220311 6.865142 5.070786 4.653168 3.404471 40 H 6.953877 6.157738 5.889764 4.632817 3.404746 41 H 4.484849 3.744492 4.035266 2.679132 2.147664 42 H 2.758844 4.154228 6.486012 6.219166 7.372839 43 H 3.082747 4.119793 6.095439 6.159433 7.451214 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913053 13.228265 13.598807 12.713553 11.341166 33 H 11.051030 12.175643 12.169952 11.034691 9.786591 34 H 6.961536 8.220300 8.621799 7.868361 6.543110 35 H 8.143649 8.961552 8.749720 7.670050 6.702729 36 H 6.254987 7.325198 7.327634 6.258559 4.970902 37 H 2.922601 4.252580 5.282386 5.303573 4.304193 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613335 9.735869 9.783603 8.717162 7.449109 43 H 8.517900 9.746562 10.031523 9.150149 7.832295 31 32 33 34 35 31 C 0.000000 32 H 15.006320 0.000000 33 H 13.458705 4.166948 0.000000 34 H 10.008261 5.504259 6.080784 0.000000 35 H 9.851686 7.882523 6.997052 4.191178 0.000000 36 H 8.645757 6.865465 4.864497 3.963294 5.177156 37 H 6.622016 9.745328 9.771028 5.005284 7.556366 38 H 4.582952 11.781796 11.257482 6.905994 8.587827 39 H 2.675669 14.045800 13.147914 9.025624 9.915773 40 H 2.676301 13.175491 11.220931 8.449531 7.757354 41 H 4.595918 10.706295 8.914819 6.106050 5.944792 42 H 11.092430 5.195672 2.573301 4.785176 6.271876 43 H 11.396439 4.810914 3.530600 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591377 2.279772 0.000000 39 H 8.313969 4.705981 2.453820 0.000000 40 H 6.590360 6.321164 4.956552 4.303159 0.000000 41 H 4.194433 4.776256 4.296245 4.955347 2.475365 42 H 2.491821 7.491426 8.824358 10.690014 8.997348 43 H 3.227434 6.971386 8.518666 10.596883 9.608815 41 42 43 41 H 0.000000 42 H 6.657379 0.000000 43 H 7.234781 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258426 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8532255036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8190780821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000002 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3452 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3397 2646. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001330 -0.000000249 -0.000000110 2 9 -0.000000239 -0.000001676 0.000000014 3 9 -0.000001220 0.000001139 0.000000177 4 8 0.000001066 0.000000630 -0.000000113 5 1 0.000001224 0.000000781 -0.000000100 6 7 -0.000000045 0.000002083 -0.000000036 7 7 0.000001011 0.000001403 -0.000000060 8 7 0.000000281 0.000001755 -0.000000036 9 7 0.000000051 -0.000000108 0.000000015 10 7 -0.000001039 -0.000001919 0.000000164 11 6 0.000000688 0.000001624 -0.000000062 12 6 -0.000000247 0.000002101 0.000000041 13 6 0.000000279 0.000001693 -0.000000073 14 6 0.000000454 0.000000874 -0.000000001 15 6 -0.000000305 0.000000354 -0.000000091 16 6 0.000000062 -0.000000529 0.000000063 17 6 -0.000000548 -0.000000912 0.000000085 18 6 -0.000001298 -0.000001009 0.000000101 19 6 -0.000001379 -0.000000016 0.000000127 20 6 -0.000001051 0.000000329 0.000000089 21 6 0.000000017 0.000000538 0.000000011 22 6 0.000000417 0.000000038 -0.000000050 23 6 0.000001177 -0.000000724 -0.000000119 24 6 0.000000508 -0.000000611 -0.000000049 25 6 0.000000183 -0.000000883 -0.000000017 26 6 0.000000629 -0.000001243 -0.000000019 27 6 0.000000341 -0.000001415 0.000000003 28 6 -0.000000467 -0.000001393 0.000000125 29 6 -0.000000947 -0.000001132 0.000000161 30 6 -0.000000601 -0.000000762 0.000000077 31 6 -0.000000674 -0.000001841 -0.000000179 32 1 0.000001056 0.000001447 -0.000000101 33 1 -0.000000730 0.000002398 0.000000052 34 1 0.000000601 -0.000000626 -0.000000028 35 1 -0.000001668 -0.000001326 0.000000086 36 1 -0.000000416 0.000000923 0.000000020 37 1 0.000001641 -0.000001050 -0.000000153 38 1 0.000001245 -0.000001290 -0.000000111 39 1 0.000000706 -0.000001780 -0.000000077 40 1 -0.000001506 -0.000001037 0.000000121 41 1 -0.000000952 -0.000000528 0.000000081 42 1 -0.000000305 0.000001905 0.000000025 43 1 0.000000668 0.000002042 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000049 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 96 DE= 2.86D-11 DEPred=-5.86D-12 R=-4.89D+00 Trust test=-4.89D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00214 0.00281 0.00968 0.01084 Eigenvalues --- 0.01209 0.01444 0.01508 0.01590 0.01809 Eigenvalues --- 0.01883 0.01906 0.01980 0.02039 0.02099 Eigenvalues --- 0.02106 0.02139 0.02152 0.02160 0.02193 Eigenvalues --- 0.02205 0.02212 0.02227 0.02263 0.02399 Eigenvalues --- 0.02467 0.02500 0.02545 0.02584 0.02717 Eigenvalues --- 0.02819 0.03454 0.04663 0.05318 0.05462 Eigenvalues --- 0.05730 0.05930 0.06573 0.06842 0.07329 Eigenvalues --- 0.07559 0.08389 0.09084 0.10114 0.12213 Eigenvalues --- 0.13001 0.14996 0.15790 0.15907 0.15962 Eigenvalues --- 0.15999 0.16001 0.16006 0.16043 0.16122 Eigenvalues --- 0.16700 0.17653 0.18855 0.20392 0.21165 Eigenvalues --- 0.22013 0.22386 0.22859 0.23020 0.23912 Eigenvalues --- 0.23973 0.24311 0.24446 0.24693 0.24985 Eigenvalues --- 0.25020 0.25585 0.25944 0.26277 0.27618 Eigenvalues --- 0.29178 0.29937 0.30470 0.31338 0.32456 Eigenvalues --- 0.32698 0.33265 0.34315 0.34752 0.34996 Eigenvalues --- 0.35061 0.35178 0.35251 0.35364 0.35421 Eigenvalues --- 0.35469 0.35492 0.35627 0.35723 0.35800 Eigenvalues --- 0.35996 0.36066 0.36555 0.40476 0.41437 Eigenvalues --- 0.42127 0.42554 0.44297 0.45823 0.46359 Eigenvalues --- 0.46676 0.47868 0.48637 0.48819 0.50037 Eigenvalues --- 0.50419 0.51180 0.52092 0.52673 0.53712 Eigenvalues --- 0.55143 0.56718 0.57420 0.58218 0.61344 Eigenvalues --- 0.64482 0.67253 1.28502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.25448090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69584613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59883 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00001 0.00001 2.98043 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73306 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 -0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 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3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.602018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726277 5.241547 7.313096 2 9 0 -1.081830 8.017240 3.886849 3 9 0 3.941712 9.708343 4.064386 4 8 0 3.113898 5.632912 4.849575 5 1 0 3.282470 5.418420 3.910381 6 7 0 5.207379 7.486123 0.927553 7 7 0 4.350353 6.048687 2.434519 8 7 0 4.957693 7.084128 3.062206 9 7 0 2.066890 7.504829 8.473773 10 7 0 -0.539539 9.410697 15.374357 11 6 0 4.524188 6.338773 1.157613 12 6 0 5.457607 7.928351 2.149250 13 6 0 4.960717 7.154490 4.513439 14 6 0 3.562381 6.916830 5.053814 15 6 0 2.450027 8.030578 4.955236 16 6 0 1.092114 7.559640 4.616766 17 6 0 0.152626 8.435612 4.211271 18 6 0 0.395109 9.854229 4.354245 19 6 0 1.684790 10.264465 4.333359 20 6 0 2.693099 9.394722 4.472217 21 6 0 3.118980 7.538256 6.306819 22 6 0 2.337702 6.872017 7.368993 23 6 0 1.066174 5.465764 8.879143 24 6 0 1.345614 6.720371 9.345931 25 6 0 0.942366 7.281868 10.649959 26 6 0 0.409170 6.470511 11.659470 27 6 0 0.024292 7.012877 12.874909 28 6 0 0.175007 8.386310 13.099501 29 6 0 0.713219 9.206759 12.102075 30 6 0 1.092490 8.653113 10.889352 31 6 0 -0.220077 8.952817 14.357609 32 1 0 4.145195 5.699409 0.373715 33 1 0 5.983021 8.833410 2.414275 34 1 0 0.855990 6.508008 4.712395 35 1 0 -0.443523 10.491767 4.629339 36 1 0 3.764705 8.310606 6.711814 37 1 0 0.507952 4.673833 9.356473 38 1 0 0.300795 5.402552 11.506687 39 1 0 -0.386248 6.377448 13.651164 40 1 0 0.830599 10.269939 12.278220 41 1 0 1.509660 9.282281 10.112386 42 1 0 5.360204 8.120761 4.807205 43 1 0 5.603750 6.364700 4.909661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227725 0.000000 3 F 5.951011 5.303519 0.000000 4 O 2.854398 4.920975 4.232131 0.000000 5 H 3.745862 5.079521 4.343013 0.978013 0.000000 6 N 7.611265 6.970916 4.047209 4.816567 4.108277 7 N 5.598014 5.957607 4.026976 2.744848 1.927636 8 N 5.648647 6.166569 2.987154 2.949627 2.510051 9 N 2.566249 5.587207 5.273815 4.211307 5.162876 10 N 9.354126 11.584414 12.169044 11.763940 12.726695 11 C 6.849976 6.457044 4.488052 4.014691 3.157000 12 C 6.914263 6.766933 3.022261 4.248973 3.759329 13 C 4.686046 6.135904 2.786070 2.416387 2.488802 14 C 3.358899 4.913391 2.985868 1.375244 1.905524 15 C 3.723172 3.689938 2.415292 2.490118 2.933948 16 C 3.611913 2.338421 3.611406 2.802515 3.143479 17 C 4.722261 1.343193 3.999823 4.126947 4.357741 18 C 5.639472 2.402985 3.561417 5.045461 5.311334 19 C 5.840399 3.592154 2.339939 4.874435 5.120122 20 C 5.123885 4.060813 1.350451 3.804035 4.058817 21 C 2.868290 4.871599 3.227177 2.398733 3.203646 22 C 1.742239 5.012990 4.640907 2.912959 3.868789 23 C 1.714210 6.003912 7.032075 4.523110 5.440846 24 C 2.542488 6.113586 6.600183 4.952434 5.915377 25 C 3.988995 7.097732 7.632406 6.409294 7.373631 26 C 4.704900 8.064062 8.980406 7.375078 8.331333 27 C 6.080142 9.111393 10.011844 8.709532 9.670614 28 C 6.765978 9.305311 9.877709 9.180390 10.144192 29 C 6.299485 8.492767 8.676358 8.434120 9.383837 30 C 4.982979 7.359827 7.470725 7.048872 7.997830 31 C 8.196767 10.547736 11.128420 10.608480 11.571705 32 H 7.363138 6.710904 5.452890 4.593618 3.651199 33 H 7.417533 7.262694 2.766825 4.940217 4.603637 34 H 3.020756 2.591227 4.492632 2.425440 2.778170 35 H 6.282945 2.661205 4.490346 6.025962 6.335517 36 H 3.733075 5.617418 2.998979 3.325887 4.055283 37 H 2.445814 6.604739 8.071133 5.293667 6.157294 38 H 4.432170 8.173750 9.337234 7.230750 8.160545 39 H 6.776735 9.925452 11.033241 9.501227 10.452850 40 H 7.123161 8.896469 8.801220 9.049875 9.978459 41 H 4.920414 6.861010 6.532588 6.602169 7.519118 42 H 5.270179 6.508269 2.254843 3.352176 3.524758 43 H 4.698167 6.962328 3.828421 2.595860 2.698583 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173645 6.618697 6.149698 0.000000 10 N 15.666563 14.235644 13.682892 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805396 15.401099 12 C 1.323149 2.200119 1.340192 7.188597 14.596800 13 C 3.609627 2.432541 1.452941 4.917440 12.381551 14 C 4.478409 2.869718 2.437496 3.778671 11.382386 15 C 4.911380 3.727351 3.281420 3.578171 10.927045 16 C 5.527305 4.202535 4.193503 3.978655 11.036959 17 C 6.102037 5.145403 5.122063 4.764419 11.226948 18 C 6.364596 5.814761 5.491811 5.028424 11.068566 19 C 5.632702 5.337004 4.737327 4.990454 11.295141 20 C 4.746472 4.253781 3.529215 4.469484 11.371317 21 C 5.770670 4.327794 3.756941 2.409088 9.955453 22 C 7.078441 5.392372 5.045568 1.301664 8.877458 23 C 9.190170 7.256640 7.183299 2.307281 7.767150 24 C 9.293476 7.566190 7.257040 1.377053 6.865390 25 C 10.618721 8.979341 8.586964 2.459685 5.389610 26 C 11.799505 10.040447 9.745692 3.737179 4.831680 27 C 13.031794 11.342231 10.983289 4.876906 3.509229 28 C 13.201948 11.689305 11.194510 5.074799 2.595171 29 C 12.166676 10.801102 10.209816 4.230078 3.509818 30 C 10.841200 9.427667 8.869369 2.846582 4.832466 31 C 14.559357 13.095147 12.565326 6.476605 1.159951 32 H 2.151121 2.100238 3.131388 8.555106 16.147435 33 H 2.151080 3.228111 2.128638 7.336125 14.520357 34 H 5.849472 4.196459 4.458588 4.075279 11.137798 35 H 7.393904 6.894886 6.575793 5.477558 10.799691 36 H 6.018202 4.873860 4.030770 2.576112 9.735315 37 H 10.051880 8.035404 8.076355 3.350222 7.729816 38 H 11.846261 9.955935 9.788955 4.091115 5.632962 39 H 13.943030 12.180172 11.882050 5.839028 3.491918 40 H 12.479723 11.274134 10.588541 4.862927 3.493084 41 H 10.062826 8.802006 8.150205 2.480905 5.648367 42 H 3.934186 3.308010 2.069213 4.966791 12.171097 43 H 4.155946 2.792346 2.085199 5.148997 12.511113 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054578 3.612693 1.517837 0.000000 15 C 4.646105 4.114553 2.695603 1.577176 0.000000 16 C 5.023484 5.028132 3.891132 2.589679 1.476574 17 C 5.729931 5.714199 4.985009 3.826618 2.448589 18 C 6.294932 5.848068 5.306477 4.375994 2.812398 19 C 5.792979 4.945899 4.520627 3.905262 2.441838 20 C 4.866036 3.897297 3.187856 2.689582 1.467406 21 C 5.470620 4.786097 2.599131 1.467241 1.586396 22 C 6.606536 6.172145 3.887697 2.619523 2.679758 23 C 8.505412 8.404789 6.089223 4.792681 4.887777 24 C 8.791900 8.376152 6.050653 4.834761 4.713233 25 C 10.189382 9.647145 7.336228 6.189876 5.938306 26 C 11.280058 10.865371 8.500009 7.333254 7.179530 27 C 12.569745 12.058141 9.710948 8.584685 8.345125 28 C 12.873091 12.166495 9.906607 8.852500 8.463528 29 C 11.938596 11.099651 8.935347 7.939740 7.448302 30 C 10.575418 9.796372 7.606662 6.570277 6.119165 31 C 14.268187 13.502950 11.268641 10.247577 9.817565 32 H 1.080240 3.137377 4.463144 4.870844 5.412789 33 H 3.151287 1.079551 2.875825 4.062012 4.425277 34 H 5.110850 5.455453 4.160085 2.758307 2.217689 35 H 7.346999 6.895309 6.352689 5.385873 3.812649 36 H 5.942565 4.881498 2.756791 2.175433 2.211867 37 H 9.280274 9.329257 7.031056 5.733537 5.866027 38 H 11.216813 10.978797 8.584269 7.387188 7.378836 39 H 13.423959 12.994228 10.615641 9.476129 9.294969 40 H 12.359796 11.379291 9.330365 8.420096 7.827092 41 H 9.896442 8.990603 6.912705 5.949636 5.389549 42 H 4.146556 2.666689 1.086079 2.177713 2.915335 43 H 3.904355 3.175882 1.092818 2.119626 3.566959 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446275 0.000000 19 C 2.783462 2.388961 1.353516 0.000000 20 C 2.439584 2.728000 2.346449 1.338815 0.000000 21 C 2.639113 3.741099 4.073787 3.658369 2.644542 22 C 3.098237 4.146155 4.664329 4.598922 3.857675 23 C 4.748984 5.607459 6.339058 6.638854 6.124100 24 C 4.809744 5.543465 5.970047 6.148295 5.720224 25 C 6.041440 6.588742 6.822943 7.024708 6.759713 26 C 7.159070 7.707341 8.050842 8.348245 8.088507 27 C 8.344825 8.780619 8.989577 9.289142 9.132412 28 C 8.572121 8.888395 8.870329 9.091324 9.043656 29 C 7.673748 7.948189 7.781341 7.900357 7.884794 30 C 6.367182 6.747400 6.681066 6.777044 6.655190 31 C 9.927074 10.166345 10.062718 10.287591 10.315176 32 H 5.548445 6.176913 6.868063 6.524731 5.706280 33 H 5.513114 6.113996 6.002526 4.919918 3.920941 34 H 1.082050 2.112228 3.396745 3.865430 3.430127 35 H 3.309941 2.181272 1.088778 2.160784 3.326650 36 H 3.477918 4.394935 4.392616 3.714924 2.709140 37 H 5.579781 6.383600 7.202189 7.607352 7.135658 38 H 7.262935 7.902183 8.425185 8.775550 8.434708 39 H 9.230573 9.676673 9.956467 10.306289 10.140976 40 H 8.130928 8.300607 7.946814 7.990651 8.072707 41 H 5.774397 6.114045 5.892837 5.864513 5.764085 42 H 4.309027 5.251012 5.278470 4.281199 2.974666 43 H 4.676380 5.872919 6.294064 5.558646 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721083 3.028429 2.508349 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209145 4.270242 2.794439 29 C 6.492810 5.521958 4.950446 3.765419 2.422056 30 C 5.133145 4.137122 3.768399 2.486305 1.400057 31 C 8.829808 7.727400 6.620239 5.705447 4.229659 32 H 6.295728 7.319560 9.048606 9.454135 10.879498 33 H 5.003204 6.456365 8.792665 8.603391 9.779672 34 H 2.953764 3.063575 4.300261 4.664171 5.988405 35 H 4.922255 5.323862 6.752831 6.298467 6.962184 36 H 1.085130 2.130202 4.480236 3.914003 4.953068 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288245 4.840333 2.737478 2.738094 2.162735 39 H 8.220310 6.865141 5.070787 4.653168 3.404470 40 H 6.953878 6.157738 5.889764 4.632817 3.404746 41 H 4.484849 3.744493 4.035266 2.679132 2.147664 42 H 2.758848 4.154231 6.486015 6.219169 7.372843 43 H 3.082753 4.119800 6.095447 6.159441 7.451223 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913049 13.228261 13.598804 12.713551 11.341164 33 H 11.051006 12.175617 12.169921 11.034657 9.786558 34 H 6.961530 8.220295 8.621793 7.868355 6.543104 35 H 8.143729 8.961637 8.749810 7.670141 6.702816 36 H 6.254987 7.325198 7.327633 6.258559 4.970902 37 H 2.922602 4.252581 5.282386 5.303573 4.304193 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144501 1.083309 42 H 8.613338 9.735872 9.783607 8.717166 7.449113 43 H 8.517909 9.746572 10.031532 9.150159 7.832305 31 32 33 34 35 31 C 0.000000 32 H 15.006317 0.000000 33 H 13.458674 4.166948 0.000000 34 H 10.008255 5.504257 6.080732 0.000000 35 H 9.851778 7.882472 6.996937 4.191178 0.000000 36 H 8.645756 6.865466 4.864472 3.963289 5.177195 37 H 6.622016 9.745321 9.771007 5.005277 7.556419 38 H 4.582952 11.781791 11.257461 6.905989 8.587900 39 H 2.675669 14.045795 13.147890 9.025619 9.915857 40 H 2.676301 13.175490 11.220895 8.449526 7.757446 41 H 4.595917 10.706294 8.914783 6.106045 5.944878 42 H 11.092433 5.195674 2.573302 4.785176 6.271886 43 H 11.396448 4.810905 3.530627 4.754017 7.326717 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591377 2.279773 0.000000 39 H 8.313969 4.705982 2.453820 0.000000 40 H 6.590360 6.321164 4.956552 4.303159 0.000000 41 H 4.194433 4.776255 4.296245 4.955347 2.475365 42 H 2.491825 7.491429 8.824360 10.690017 8.997352 43 H 3.227444 6.971394 8.518674 10.596892 9.608825 41 42 43 41 H 0.000000 42 H 6.657384 0.000000 43 H 7.234791 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258427 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8535624418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8194150080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000007 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3452 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2214 200. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001354 -0.000000242 -0.000000086 2 9 -0.000000265 -0.000001660 0.000000039 3 9 -0.000001197 0.000001134 0.000000003 4 8 0.000001155 0.000000600 -0.000000125 5 1 0.000001189 0.000000810 -0.000000086 6 7 0.000000158 0.000001983 0.000000033 7 7 0.000000613 0.000001505 -0.000000054 8 7 0.000000315 0.000001698 -0.000000134 9 7 0.000000104 -0.000000150 -0.000000045 10 7 -0.000001010 -0.000001950 0.000000114 11 6 0.000000778 0.000001610 -0.000000060 12 6 -0.000000169 0.000002181 -0.000000023 13 6 0.000000216 0.000001712 0.000000064 14 6 0.000000264 0.000001001 -0.000000024 15 6 -0.000000159 0.000000077 0.000000266 16 6 -0.000000087 -0.000000440 -0.000000138 17 6 -0.000000340 -0.000001191 -0.000000012 18 6 -0.000001212 -0.000000515 0.000000111 19 6 -0.000001752 -0.000000463 0.000000205 20 6 -0.000000922 0.000000608 0.000000037 21 6 0.000000017 0.000000671 -0.000000070 22 6 0.000000370 0.000000135 -0.000000079 23 6 0.000001161 -0.000000744 -0.000000055 24 6 0.000000463 -0.000000618 -0.000000047 25 6 0.000000181 -0.000000908 -0.000000021 26 6 0.000000607 -0.000001252 -0.000000023 27 6 0.000000325 -0.000001542 -0.000000056 28 6 -0.000000445 -0.000001397 0.000000093 29 6 -0.000000871 -0.000001091 0.000000064 30 6 -0.000000586 -0.000000743 0.000000075 31 6 -0.000000750 -0.000001743 0.000000022 32 1 0.000001052 0.000001445 -0.000000084 33 1 -0.000000687 0.000002337 0.000000053 34 1 0.000000618 -0.000000620 -0.000000083 35 1 -0.000001621 -0.000001402 0.000000231 36 1 -0.000000387 0.000000864 0.000000068 37 1 0.000001643 -0.000001060 -0.000000129 38 1 0.000001225 -0.000001280 -0.000000120 39 1 0.000000682 -0.000001785 -0.000000068 40 1 -0.000001484 -0.000001024 0.000000137 41 1 -0.000000939 -0.000000537 0.000000097 42 1 -0.000000277 0.000001917 0.000000028 43 1 0.000000668 0.000002067 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000889 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 0.000000060 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 97 DE= 2.46D-11 DEPred=-2.60D-11 R=-9.44D-01 Trust test=-9.44D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00232 0.00279 0.00993 0.01081 Eigenvalues --- 0.01208 0.01471 0.01525 0.01590 0.01809 Eigenvalues --- 0.01885 0.01907 0.02001 0.02042 0.02099 Eigenvalues --- 0.02107 0.02151 0.02160 0.02167 0.02193 Eigenvalues --- 0.02207 0.02212 0.02231 0.02266 0.02402 Eigenvalues --- 0.02469 0.02503 0.02550 0.02587 0.02722 Eigenvalues --- 0.02835 0.03448 0.04752 0.05325 0.05432 Eigenvalues --- 0.05743 0.05947 0.06568 0.06825 0.07332 Eigenvalues --- 0.07580 0.08378 0.09074 0.10117 0.12186 Eigenvalues --- 0.13072 0.15060 0.15786 0.15901 0.15962 Eigenvalues --- 0.16000 0.16002 0.16008 0.16042 0.16124 Eigenvalues --- 0.16671 0.17675 0.18929 0.20394 0.21163 Eigenvalues --- 0.22008 0.22329 0.22841 0.23014 0.23912 Eigenvalues --- 0.24004 0.24302 0.24554 0.24669 0.25001 Eigenvalues --- 0.25027 0.25586 0.25939 0.26291 0.27795 Eigenvalues --- 0.29147 0.30107 0.30584 0.31154 0.32393 Eigenvalues --- 0.32631 0.33278 0.34353 0.34766 0.34992 Eigenvalues --- 0.35062 0.35179 0.35250 0.35364 0.35418 Eigenvalues --- 0.35457 0.35479 0.35635 0.35726 0.35802 Eigenvalues --- 0.35997 0.36065 0.36432 0.40499 0.41252 Eigenvalues --- 0.42107 0.42552 0.44267 0.45821 0.46485 Eigenvalues --- 0.46675 0.47870 0.48634 0.48799 0.50040 Eigenvalues --- 0.50609 0.51224 0.52033 0.52606 0.53718 Eigenvalues --- 0.55186 0.56760 0.57427 0.58211 0.61377 Eigenvalues --- 0.64496 0.66995 1.28463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.36685167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38257 0.61743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59883 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 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0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 -0.00000 0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.881329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726267 5.241554 7.313090 2 9 0 -1.081843 8.017231 3.886854 3 9 0 3.941691 9.708342 4.064350 4 8 0 3.113900 5.632914 4.849576 5 1 0 3.282470 5.418423 3.910382 6 7 0 5.207414 7.486111 0.927557 7 7 0 4.350354 6.048694 2.434522 8 7 0 4.957700 7.084131 3.062210 9 7 0 2.066884 7.504834 8.473770 10 7 0 -0.539521 9.410692 15.374365 11 6 0 4.524207 6.338770 1.157616 12 6 0 5.457634 7.928342 2.149254 13 6 0 4.960714 7.154500 4.513443 14 6 0 3.562377 6.916836 5.053812 15 6 0 2.450020 8.030576 4.955228 16 6 0 1.092107 7.559635 4.616758 17 6 0 0.152614 8.435605 4.211273 18 6 0 0.395092 9.854223 4.354256 19 6 0 1.684771 10.264459 4.333360 20 6 0 2.693086 9.394720 4.472204 21 6 0 3.118970 7.538264 6.306814 22 6 0 2.337693 6.872023 7.368989 23 6 0 1.066166 5.465769 8.879139 24 6 0 1.345608 6.720374 9.345928 25 6 0 0.942364 7.281870 10.649958 26 6 0 0.409158 6.470514 11.659464 27 6 0 0.024284 7.012878 12.874905 28 6 0 0.175016 8.386308 13.099506 29 6 0 0.713239 9.206756 12.102084 30 6 0 1.092505 8.653112 10.889359 31 6 0 -0.220064 8.952814 14.357615 32 1 0 4.145214 5.699406 0.373718 33 1 0 5.983056 8.833397 2.414279 34 1 0 0.855989 6.508000 4.712379 35 1 0 -0.443538 10.491756 4.629367 36 1 0 3.764691 8.310617 6.711809 37 1 0 0.507945 4.673837 9.356469 38 1 0 0.300769 5.402557 11.506675 39 1 0 -0.386264 6.377450 13.651156 40 1 0 0.830632 10.269934 12.278235 41 1 0 1.509683 9.282279 10.112396 42 1 0 5.360194 8.120775 4.807205 43 1 0 5.603750 6.364716 4.909672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227711 0.000000 3 F 5.951018 5.303513 0.000000 4 O 2.854398 4.920982 4.232131 0.000000 5 H 3.745861 5.079526 4.343004 0.978013 0.000000 6 N 7.611272 6.970959 4.047201 4.816573 4.108283 7 N 5.598012 5.957614 4.026956 2.744846 1.927636 8 N 5.648649 6.166586 2.987146 2.949628 2.510054 9 N 2.566249 5.587202 5.273835 4.211307 5.162875 10 N 9.354126 11.584419 12.169072 11.763940 12.726695 11 C 6.849979 6.457070 4.488033 4.014694 3.157003 12 C 6.914270 6.766972 3.022263 4.248978 3.759335 13 C 4.686047 6.135911 2.786072 2.416388 2.488805 14 C 3.358900 4.913394 2.985870 1.375245 1.905524 15 C 3.723168 3.689940 2.415293 2.490117 2.933943 16 C 3.611906 2.338421 3.611402 2.802517 3.143477 17 C 4.722247 1.343193 3.999819 4.126951 4.357743 18 C 5.639454 2.402986 3.561416 5.045464 5.311337 19 C 5.840384 3.592151 2.339940 4.874433 5.120119 20 C 5.123882 4.060813 1.350450 3.804035 4.058813 21 C 2.868290 4.871595 3.227190 2.398733 3.203645 22 C 1.742240 5.012982 4.640921 2.912959 3.868788 23 C 1.714210 6.003899 7.032088 4.523110 5.440845 24 C 2.542487 6.113579 6.600202 4.952434 5.915376 25 C 3.988995 7.097729 7.632428 6.409294 7.373630 26 C 4.704900 8.064049 8.980427 7.375078 8.331332 27 C 6.080142 9.111383 10.011867 8.709531 9.670613 28 C 6.765979 9.305314 9.877735 9.180389 10.144191 29 C 6.299486 8.492779 8.676385 8.434120 9.383837 30 C 4.982979 7.359837 7.470750 7.048872 7.997830 31 C 8.196767 10.547740 11.128447 10.608480 11.571705 32 H 7.363139 6.710928 5.452867 4.593619 3.651201 33 H 7.417543 7.262741 2.766846 4.940224 4.603644 34 H 3.020756 2.591228 4.492626 2.425441 2.778163 35 H 6.282918 2.661209 4.490347 6.025961 6.335518 36 H 3.733076 5.617413 2.999001 3.325888 4.055283 37 H 2.445814 6.604725 8.071144 5.293667 6.157293 38 H 4.432169 8.173727 9.337253 7.230749 8.160544 39 H 6.776735 9.925438 11.033263 9.501226 10.452848 40 H 7.123162 8.896489 8.801249 9.049875 9.978459 41 H 4.920415 6.861030 6.532615 6.602170 7.519119 42 H 5.270181 6.508272 2.254851 3.352176 3.524761 43 H 4.698168 6.962335 3.828426 2.595861 2.698590 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173654 6.618694 6.149699 0.000000 10 N 15.666574 14.235641 13.682891 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401104 12 C 1.323149 2.200119 1.340192 7.188606 14.596808 13 C 3.609627 2.432542 1.452941 4.917436 12.381544 14 C 4.478415 2.869714 2.437497 3.778672 11.382386 15 C 4.911395 3.727343 3.281422 3.578176 10.927054 16 C 5.527328 4.202531 4.193510 3.978661 11.036972 17 C 6.102077 5.145407 5.122078 4.764415 11.226953 18 C 6.364642 5.814768 5.491828 5.028411 11.068560 19 C 5.632737 5.337002 4.737338 4.990445 11.295140 20 C 4.746489 4.253772 3.529218 4.469490 11.371330 21 C 5.770678 4.327791 3.756943 2.409087 9.955452 22 C 7.078449 5.392369 5.045569 1.301664 8.877458 23 C 9.190178 7.256637 7.183300 2.307281 7.767150 24 C 9.293485 7.566187 7.257041 1.377053 6.865390 25 C 10.618731 8.979338 8.586964 2.459685 5.389610 26 C 11.799514 10.040444 9.745693 3.737180 4.831680 27 C 13.031804 11.342228 10.983290 4.876907 3.509229 28 C 13.201959 11.689302 11.194509 5.074799 2.595171 29 C 12.166688 10.801098 10.209814 4.230077 3.509818 30 C 10.841211 9.427664 8.869368 2.846581 4.832465 31 C 14.559368 13.095144 12.565325 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147440 33 H 2.151080 3.228111 2.128638 7.336138 14.520369 34 H 5.849486 4.196450 4.458590 4.075292 11.137819 35 H 7.393955 6.894893 6.575809 5.477533 10.799672 36 H 6.018209 4.873857 4.030771 2.576110 9.735311 37 H 10.051888 8.035402 8.076356 3.350222 7.729817 38 H 11.846270 9.955933 9.788958 4.091117 5.632962 39 H 13.943040 12.180169 11.882051 5.839029 3.491919 40 H 12.479735 11.274130 10.588539 4.862926 3.493084 41 H 10.062838 8.802002 8.150203 2.480903 5.648366 42 H 3.934185 3.308010 2.069213 4.966787 12.171089 43 H 4.155942 2.792354 2.085199 5.148989 12.511097 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054579 3.612700 1.517837 0.000000 15 C 4.646107 4.114569 2.695601 1.577173 0.000000 16 C 5.023492 5.028155 3.891134 2.589679 1.476575 17 C 5.729953 5.714235 4.985014 3.826620 2.448590 18 C 6.294958 5.848109 5.306481 4.375993 2.812398 19 C 5.792993 4.945933 4.520627 3.905257 2.441835 20 C 4.866038 3.897317 3.187855 2.689581 1.467407 21 C 5.470623 4.786107 2.599130 1.467241 1.586395 22 C 6.606538 6.172153 3.887695 2.619524 2.679758 23 C 8.505415 8.404797 6.089222 4.792681 4.887777 24 C 8.791903 8.376160 6.050650 4.834762 4.713237 25 C 10.189386 9.647153 7.336224 6.189877 5.938312 26 C 11.280061 10.865379 8.500007 7.333256 7.179533 27 C 12.569749 12.058149 9.710945 8.584686 8.345130 28 C 12.873096 12.166503 9.906601 8.852500 8.463537 29 C 11.938601 11.099660 8.935338 7.939740 7.448313 30 C 10.575423 9.796381 7.606654 6.570276 6.119175 31 C 14.268192 13.502958 11.268634 10.247577 9.817574 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151286 1.079551 2.875824 4.062022 4.425301 34 H 5.110852 5.455467 4.160085 2.758308 2.217690 35 H 7.347029 6.895352 6.352689 5.385867 3.812646 36 H 5.942567 4.881506 2.756790 2.175434 2.211868 37 H 9.280277 9.329264 7.031055 5.733538 5.866027 38 H 11.216815 10.978806 8.584270 7.387190 7.378837 39 H 13.423962 12.994236 10.615639 9.476130 9.294972 40 H 12.359802 11.379300 9.330354 8.420095 7.827105 41 H 9.896448 8.990612 6.912694 5.949635 5.389562 42 H 4.146555 2.666689 1.086079 2.177713 2.915332 43 H 3.904358 3.175875 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741093 4.073777 3.658358 2.644542 22 C 3.098237 4.146146 4.664314 4.598909 3.857677 23 C 4.748983 5.607448 6.339040 6.638841 6.124101 24 C 4.809748 5.543459 5.970032 6.148285 5.720228 25 C 6.041447 6.588739 6.822930 7.024701 6.759720 26 C 7.159072 7.707330 8.050823 8.348234 8.088512 27 C 8.344830 8.780612 8.989561 9.289133 9.132419 28 C 8.572133 8.888397 8.870321 9.091321 9.043667 29 C 7.673764 7.948199 7.781341 7.900360 7.884808 30 C 6.367198 6.747409 6.681064 6.777045 6.655203 31 C 9.927087 10.166349 10.062711 10.287590 10.315187 32 H 5.548450 6.176931 6.868086 6.524742 5.706278 33 H 5.513145 6.114040 6.002578 4.919966 3.920974 34 H 1.082050 2.112228 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477918 4.394929 4.392604 3.714914 2.709142 37 H 5.579779 6.383588 7.202171 7.607338 7.135659 38 H 7.262931 7.902166 8.425160 8.775534 8.434710 39 H 9.230574 9.676662 9.956446 10.306278 10.140981 40 H 8.130949 8.300623 7.946821 7.990659 8.072723 41 H 5.774419 6.114062 5.892844 5.864520 5.764101 42 H 4.309027 5.251014 5.278469 4.281196 2.974664 43 H 4.676382 5.872923 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028429 2.508350 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451624 6.309442 5.209145 4.270242 2.794439 29 C 6.492808 5.521958 4.950447 3.765419 2.422056 30 C 5.133144 4.137122 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295729 7.319561 9.048608 9.454138 10.879502 33 H 5.003218 6.456377 8.792675 8.603403 9.779684 34 H 2.953768 3.063582 4.300268 4.664183 5.988420 35 H 4.922236 5.323837 6.752801 6.298438 6.962156 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288247 4.840335 2.737476 2.738094 2.162735 39 H 8.220311 6.865142 5.070786 4.653168 3.404470 40 H 6.953875 6.157737 5.889765 4.632817 3.404746 41 H 4.484847 3.744492 4.035267 2.679132 2.147664 42 H 2.758847 4.154230 6.486015 6.219166 7.372838 43 H 3.082750 4.119796 6.095444 6.159434 7.451212 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913051 13.228264 13.598809 12.713557 11.341169 33 H 11.051018 12.175629 12.169934 11.034669 9.786571 34 H 6.961541 8.220308 8.621813 7.868379 6.543128 35 H 8.143694 8.961605 8.749787 7.670128 6.702801 36 H 6.254987 7.325197 7.327630 6.258553 4.970895 37 H 2.922601 4.252580 5.282387 5.303575 4.304195 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735870 9.783600 8.717156 7.449104 43 H 8.517903 9.746563 10.031518 9.150141 7.832288 31 32 33 34 35 31 C 0.000000 32 H 15.006322 0.000000 33 H 13.458686 4.166948 0.000000 34 H 10.008276 5.504254 6.080753 0.000000 35 H 9.851756 7.882501 6.996991 4.191178 0.000000 36 H 8.645752 6.865466 4.864485 3.963293 5.177174 37 H 6.622017 9.745323 9.771017 5.005282 7.556388 38 H 4.582952 11.781792 11.257474 6.905992 8.587859 39 H 2.675669 14.045797 13.147902 9.025629 9.915820 40 H 2.676301 13.175497 11.220906 8.449554 7.757442 41 H 4.595917 10.706300 8.914795 6.106073 5.944874 42 H 11.092425 5.195673 2.573301 4.785176 6.271881 43 H 11.396433 4.810909 3.530615 4.754018 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591381 2.279769 0.000000 39 H 8.313970 4.705980 2.453819 0.000000 40 H 6.590351 6.321166 4.956552 4.303159 0.000000 41 H 4.194422 4.776258 4.296245 4.955347 2.475365 42 H 2.491824 7.491429 8.824363 10.690016 8.997339 43 H 3.227439 6.971391 8.518674 10.596885 9.608803 41 42 43 41 H 0.000000 42 H 6.657370 0.000000 43 H 7.234770 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258423 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8531385491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8189911277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000003 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2318 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3230 3104. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001309 -0.000000292 -0.000000128 2 9 -0.000000221 -0.000001679 0.000000025 3 9 -0.000001259 0.000001169 0.000000186 4 8 0.000001120 0.000000627 -0.000000118 5 1 0.000001225 0.000000784 -0.000000100 6 7 -0.000000057 0.000002064 -0.000000034 7 7 0.000001026 0.000001435 -0.000000085 8 7 0.000000261 0.000001755 0.000000009 9 7 0.000000017 -0.000000157 -0.000000002 10 7 -0.000000997 -0.000001992 -0.000000001 11 6 0.000000651 0.000001616 -0.000000081 12 6 -0.000000215 0.000002081 0.000000059 13 6 0.000000336 0.000001722 -0.000000103 14 6 0.000000326 0.000000734 -0.000000010 15 6 -0.000000313 0.000000470 -0.000000104 16 6 0.000000051 -0.000000500 0.000000058 17 6 -0.000000538 -0.000000962 0.000000079 18 6 -0.000001352 -0.000001085 0.000000132 19 6 -0.000001323 0.000000089 0.000000099 20 6 -0.000001030 0.000000272 0.000000073 21 6 0.000000080 0.000000558 0.000000044 22 6 0.000000392 0.000000061 0.000000005 23 6 0.000001252 -0.000000702 -0.000000115 24 6 0.000000487 -0.000000542 -0.000000044 25 6 0.000000183 -0.000000862 -0.000000001 26 6 0.000000691 -0.000001213 -0.000000111 27 6 0.000000343 -0.000001634 -0.000000043 28 6 -0.000000415 -0.000001512 -0.000000080 29 6 -0.000000872 -0.000000996 -0.000000043 30 6 -0.000000611 -0.000000880 0.000000016 31 6 -0.000000858 -0.000001563 0.000000428 32 1 0.000001055 0.000001447 -0.000000109 33 1 -0.000000728 0.000002413 0.000000063 34 1 0.000000601 -0.000000625 -0.000000027 35 1 -0.000001675 -0.000001316 0.000000076 36 1 -0.000000403 0.000000925 0.000000039 37 1 0.000001642 -0.000001057 -0.000000146 38 1 0.000001263 -0.000001283 -0.000000093 39 1 0.000000701 -0.000001782 -0.000000022 40 1 -0.000001535 -0.000000998 0.000000151 41 1 -0.000000973 -0.000000529 0.000000087 42 1 -0.000000313 0.000001907 0.000000030 43 1 0.000000678 0.000002031 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000059 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 98 DE= -1.09D-11 DEPred=-2.88D-11 R= 3.79D-01 Trust test= 3.79D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00234 0.00295 0.00961 0.01088 Eigenvalues --- 0.01234 0.01443 0.01507 0.01592 0.01809 Eigenvalues --- 0.01883 0.01906 0.01981 0.02041 0.02099 Eigenvalues --- 0.02107 0.02143 0.02152 0.02161 0.02193 Eigenvalues --- 0.02205 0.02212 0.02228 0.02265 0.02402 Eigenvalues --- 0.02464 0.02496 0.02544 0.02579 0.02721 Eigenvalues --- 0.02811 0.03459 0.04662 0.05340 0.05451 Eigenvalues --- 0.05721 0.05932 0.06572 0.06886 0.07316 Eigenvalues --- 0.07576 0.08368 0.09088 0.10222 0.12269 Eigenvalues --- 0.13003 0.14990 0.15768 0.15903 0.15961 Eigenvalues --- 0.15998 0.16000 0.16006 0.16043 0.16119 Eigenvalues --- 0.16708 0.17666 0.18858 0.20403 0.21200 Eigenvalues --- 0.22008 0.22367 0.22841 0.23009 0.23912 Eigenvalues --- 0.23978 0.24316 0.24457 0.24706 0.24988 Eigenvalues --- 0.25019 0.25581 0.25935 0.26278 0.27572 Eigenvalues --- 0.29138 0.29920 0.30475 0.31204 0.32419 Eigenvalues --- 0.32526 0.33259 0.34317 0.34760 0.34991 Eigenvalues --- 0.35062 0.35179 0.35248 0.35366 0.35420 Eigenvalues --- 0.35464 0.35475 0.35614 0.35726 0.35800 Eigenvalues --- 0.35996 0.36066 0.36474 0.40404 0.41457 Eigenvalues --- 0.42095 0.42552 0.44206 0.45828 0.46414 Eigenvalues --- 0.46675 0.47868 0.48642 0.48772 0.50021 Eigenvalues --- 0.50388 0.51153 0.52113 0.52615 0.53701 Eigenvalues --- 0.55026 0.56719 0.57409 0.58223 0.61368 Eigenvalues --- 0.64492 0.67123 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.47673325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52524 0.47476 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 3.29236 0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 0.00000 2.98043 R22 2.77268 0.00000 -0.00000 0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 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-0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.595627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726279 5.241547 7.313095 2 9 0 -1.081836 8.017244 3.886861 3 9 0 3.941704 9.708340 4.064364 4 8 0 3.113896 5.632913 4.849574 5 1 0 3.282464 5.418422 3.910379 6 7 0 5.207398 7.486115 0.927553 7 7 0 4.350346 6.048692 2.434517 8 7 0 4.957695 7.084127 3.062206 9 7 0 2.066887 7.504831 8.473771 10 7 0 -0.539540 9.410696 15.374356 11 6 0 4.524192 6.338774 1.157612 12 6 0 5.457624 7.928342 2.149250 13 6 0 4.960715 7.154492 4.513439 14 6 0 3.562379 6.916831 5.053812 15 6 0 2.450026 8.030578 4.955234 16 6 0 1.092112 7.559641 4.616766 17 6 0 0.152621 8.435615 4.211279 18 6 0 0.395105 9.854231 4.354259 19 6 0 1.684786 10.264464 4.333364 20 6 0 2.693097 9.394722 4.472212 21 6 0 3.118978 7.538258 6.306817 22 6 0 2.337700 6.872019 7.368992 23 6 0 1.066175 5.465764 8.879143 24 6 0 1.345613 6.720371 9.345930 25 6 0 0.942365 7.281868 10.649958 26 6 0 0.409174 6.470510 11.659470 27 6 0 0.024296 7.012876 12.874909 28 6 0 0.175006 8.386310 13.099501 29 6 0 0.713214 9.206760 12.102072 30 6 0 1.092485 8.653115 10.889349 31 6 0 -0.220078 8.952817 14.357608 32 1 0 4.145195 5.699412 0.373713 33 1 0 5.983048 8.833395 2.414277 34 1 0 0.855988 6.508008 4.712391 35 1 0 -0.443524 10.491769 4.629365 36 1 0 3.764704 8.310607 6.711812 37 1 0 0.507956 4.673832 9.356474 38 1 0 0.300803 5.402551 11.506688 39 1 0 -0.386240 6.377446 13.651166 40 1 0 0.830590 10.269940 12.278217 41 1 0 1.509651 9.282283 10.112382 42 1 0 5.360201 8.120764 4.807203 43 1 0 5.603749 6.364703 4.909663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227723 0.000000 3 F 5.951017 5.303515 0.000000 4 O 2.854398 4.920978 4.232131 0.000000 5 H 3.745862 5.079523 4.343006 0.978013 0.000000 6 N 7.611270 6.970945 4.047203 4.816571 4.108281 7 N 5.598012 5.957609 4.026961 2.744846 1.927636 8 N 5.648647 6.166579 2.987148 2.949628 2.510053 9 N 2.566249 5.587197 5.273828 4.211307 5.162875 10 N 9.354126 11.584401 12.169062 11.763940 12.726694 11 C 6.849978 6.457059 4.488038 4.014693 3.157002 12 C 6.914268 6.766959 3.022262 4.248977 3.759334 13 C 4.686044 6.135908 2.786071 2.416388 2.488804 14 C 3.358899 4.913392 2.985870 1.375244 1.905524 15 C 3.723172 3.689939 2.415293 2.490118 2.933945 16 C 3.611914 2.338421 3.611403 2.802516 3.143477 17 C 4.722259 1.343193 3.999820 4.126949 4.357741 18 C 5.639467 2.402985 3.561416 5.045463 5.311335 19 C 5.840395 3.592152 2.339939 4.874433 5.120119 20 C 5.123887 4.060813 1.350450 3.804035 4.058813 21 C 2.868290 4.871597 3.227186 2.398733 3.203646 22 C 1.742240 5.012984 4.640917 2.912959 3.868789 23 C 1.714210 6.003906 7.032085 4.523110 5.440845 24 C 2.542487 6.113577 6.600195 4.952434 5.915376 25 C 3.988995 7.097721 7.632421 6.409294 7.373630 26 C 4.704900 8.064053 8.980420 7.375078 8.331332 27 C 6.080142 9.111383 10.011859 8.709531 9.670613 28 C 6.765978 9.305299 9.877726 9.180390 10.144191 29 C 6.299485 8.492753 8.676375 8.434121 9.383837 30 C 4.982979 7.359813 7.470741 7.048873 7.997829 31 C 8.196767 10.547724 11.128437 10.608481 11.571705 32 H 7.363140 6.710917 5.452873 4.593619 3.651200 33 H 7.417539 7.262727 2.766840 4.940222 4.603642 34 H 3.020761 2.591227 4.492628 2.425440 2.778166 35 H 6.282935 2.661207 4.490347 6.025962 6.335517 36 H 3.733074 5.617416 2.998995 3.325888 4.055283 37 H 2.445814 6.604734 8.071142 5.293667 6.157294 38 H 4.432169 8.173744 9.337246 7.230749 8.160544 39 H 6.776735 9.925444 11.033255 9.501226 10.452849 40 H 7.123161 8.896453 8.801238 9.049875 9.978458 41 H 4.920414 6.860994 6.532605 6.602170 7.519118 42 H 5.270178 6.508271 2.254849 3.352176 3.524760 43 H 4.698163 6.962332 3.828424 2.595861 2.698588 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173651 6.618694 6.149699 0.000000 10 N 15.666571 14.235642 13.682893 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805397 15.401101 12 C 1.323149 2.200119 1.340192 7.188604 14.596807 13 C 3.609627 2.432542 1.452941 4.917439 12.381551 14 C 4.478413 2.869715 2.437497 3.778672 11.382387 15 C 4.911391 3.727345 3.281422 3.578171 10.927046 16 C 5.527322 4.202531 4.193508 3.978653 11.036958 17 C 6.102063 5.145403 5.122072 4.764411 11.226939 18 C 6.364625 5.814763 5.491821 5.028411 11.068552 19 C 5.632724 5.337000 4.737333 4.990445 11.295134 20 C 4.746483 4.253773 3.529216 4.469486 11.371322 21 C 5.770676 4.327791 3.756942 2.409088 9.955453 22 C 7.078447 5.392369 5.045569 1.301664 8.877458 23 C 9.190176 7.256637 7.183299 2.307281 7.767149 24 C 9.293482 7.566188 7.257041 1.377053 6.865390 25 C 10.618728 8.979339 8.586964 2.459685 5.389610 26 C 11.799510 10.040444 9.745692 3.737179 4.831680 27 C 13.031801 11.342228 10.983289 4.876906 3.509229 28 C 13.201955 11.689302 11.194511 5.074800 2.595171 29 C 12.166684 10.801099 10.209817 4.230078 3.509819 30 C 10.841208 9.427665 8.869371 2.846583 4.832466 31 C 14.559365 13.095145 12.565327 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555106 16.147436 33 H 2.151080 3.228111 2.128638 7.336135 14.520369 34 H 5.849483 4.196452 4.458589 4.075281 11.137801 35 H 7.393936 6.894887 6.575802 5.477538 10.799665 36 H 6.018207 4.873858 4.030770 2.576112 9.735316 37 H 10.051885 8.035402 8.076355 3.350222 7.729815 38 H 11.846266 9.955932 9.788954 4.091115 5.632962 39 H 13.943036 12.180170 11.882050 5.839028 3.491918 40 H 12.479732 11.274131 10.588544 4.862928 3.493084 41 H 10.062835 8.802003 8.150207 2.480906 5.648367 42 H 3.934186 3.308010 2.069213 4.966791 12.171097 43 H 4.155943 2.792352 2.085199 5.148995 12.511110 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054579 3.612698 1.517837 0.000000 15 C 4.646106 4.114565 2.695602 1.577174 0.000000 16 C 5.023489 5.028149 3.891133 2.589679 1.476575 17 C 5.729944 5.714223 4.985012 3.826619 2.448590 18 C 6.294947 5.848095 5.306480 4.375993 2.812398 19 C 5.792985 4.945921 4.520627 3.905259 2.441836 20 C 4.866035 3.897311 3.187855 2.689582 1.467406 21 C 5.470622 4.786104 2.599130 1.467241 1.586395 22 C 6.606537 6.172151 3.887696 2.619523 2.679758 23 C 8.505414 8.404794 6.089221 4.792681 4.887778 24 C 8.791901 8.376158 6.050652 4.834762 4.713234 25 C 10.189384 9.647151 7.336227 6.189877 5.938306 26 C 11.280060 10.865376 8.500007 7.333254 7.179531 27 C 12.569747 12.058146 9.710946 8.584685 8.345126 28 C 12.873093 12.166502 9.906606 8.852500 8.463530 29 C 11.938598 11.099660 8.935347 7.939741 7.448303 30 C 10.575420 9.796380 7.606662 6.570278 6.119166 31 C 14.268189 13.502957 11.268641 10.247577 9.817567 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151287 1.079551 2.875824 4.062020 4.425294 34 H 5.110852 5.455464 4.160085 2.758307 2.217690 35 H 7.347016 6.895338 6.352689 5.385870 3.812648 36 H 5.942566 4.881504 2.756790 2.175434 2.211868 37 H 9.280276 9.329262 7.031054 5.733537 5.866028 38 H 11.216814 10.978801 8.584266 7.387187 7.378837 39 H 13.423961 12.994233 10.615639 9.476129 9.294970 40 H 12.359799 11.379301 9.330366 8.420097 7.827093 41 H 9.896444 8.990613 6.912706 5.949637 5.389549 42 H 4.146555 2.666689 1.086079 2.177713 2.915333 43 H 3.904357 3.175877 1.092818 2.119626 3.566957 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639112 3.741096 4.073781 3.658363 2.644543 22 C 3.098235 4.146149 4.664320 4.598915 3.857677 23 C 4.748984 5.607454 6.339050 6.638848 6.124102 24 C 4.809743 5.543458 5.970035 6.148288 5.720226 25 C 6.041439 6.588733 6.822929 7.024701 6.759716 26 C 7.159070 7.707334 8.050830 8.348239 8.088510 27 C 8.344825 8.780611 8.989565 9.289136 9.132415 28 C 8.572120 8.888386 8.870315 9.091317 9.043660 29 C 7.673745 7.948178 7.781325 7.900349 7.884798 30 C 6.367180 6.747389 6.681050 6.777035 6.655193 31 C 9.927073 10.166336 10.062703 10.287584 10.315180 32 H 5.548448 6.176922 6.868074 6.524734 5.706277 33 H 5.513136 6.114027 6.002562 4.919951 3.920965 34 H 1.082050 2.112228 3.396746 3.865427 3.430127 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477918 4.394932 4.392610 3.714920 2.709143 37 H 5.579782 6.383596 7.202182 7.607347 7.135661 38 H 7.262936 7.902178 8.425176 8.775545 8.434711 39 H 9.230573 9.676667 9.956456 10.306283 10.140979 40 H 8.130925 8.300595 7.946796 7.990642 8.072710 41 H 5.774394 6.114032 5.892819 5.864503 5.764088 42 H 4.309027 5.251013 5.278470 4.281198 2.974665 43 H 4.676381 5.872921 6.294064 5.558644 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721083 3.028429 2.508349 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209145 4.270242 2.794439 29 C 6.492810 5.521958 4.950445 3.765419 2.422056 30 C 5.133146 4.137122 3.768398 2.486305 1.400057 31 C 8.829808 7.727400 6.620239 5.705447 4.229659 32 H 6.295728 7.319561 9.048607 9.454136 10.879499 33 H 5.003214 6.456374 8.792672 8.603400 9.779682 34 H 2.953766 3.063577 4.300265 4.664173 5.988407 35 H 4.922244 5.323847 6.752816 6.298446 6.962161 36 H 1.085130 2.130202 4.480236 3.914003 4.953069 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288244 4.840333 2.737478 2.738094 2.162735 39 H 8.220310 6.865141 5.070786 4.653168 3.404470 40 H 6.953878 6.157738 5.889764 4.632817 3.404746 41 H 4.484850 3.744493 4.035265 2.679132 2.147664 42 H 2.758847 4.154231 6.486014 6.219168 7.372842 43 H 3.082751 4.119798 6.095444 6.159438 7.451220 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913050 13.228262 13.598805 12.713552 11.341164 33 H 11.051013 12.175625 12.169932 11.034670 9.786571 34 H 6.961534 8.220299 8.621796 7.868357 6.543105 35 H 8.143708 8.961615 8.749785 7.670113 6.702788 36 H 6.254986 7.325197 7.327634 6.258561 4.970903 37 H 2.922602 4.252581 5.282385 5.303572 4.304192 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613336 9.735871 9.783606 8.717166 7.449114 43 H 8.517904 9.746567 10.031529 9.150157 7.832303 31 32 33 34 35 31 C 0.000000 32 H 15.006318 0.000000 33 H 13.458685 4.166948 0.000000 34 H 10.008258 5.504256 6.080748 0.000000 35 H 9.851752 7.882487 6.996975 4.191178 0.000000 36 H 8.645757 6.865466 4.864481 3.963291 5.177184 37 H 6.622015 9.745323 9.771014 5.005281 7.556405 38 H 4.582952 11.781792 11.257467 6.905993 8.587883 39 H 2.675669 14.045796 13.147897 9.025623 9.915837 40 H 2.676301 13.175490 11.220909 8.449527 7.757416 41 H 4.595917 10.706294 8.914797 6.106045 5.944848 42 H 11.092433 5.195673 2.573302 4.785175 6.271883 43 H 11.396445 4.810908 3.530618 4.754017 7.326714 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591376 2.279773 0.000000 39 H 8.313968 4.705982 2.453820 0.000000 40 H 6.590362 6.321163 4.956552 4.303159 0.000000 41 H 4.194436 4.776255 4.296245 4.955347 2.475365 42 H 2.491824 7.491427 8.824358 10.690015 8.997354 43 H 3.227440 6.971390 8.518668 10.596886 9.608824 41 42 43 41 H 0.000000 42 H 6.657386 0.000000 43 H 7.234791 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258427 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8534012116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8192537816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000003 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3450 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3299 2693. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001307 -0.000000252 -0.000000127 2 9 -0.000000275 -0.000001690 0.000000012 3 9 -0.000001122 0.000001159 0.000000063 4 8 0.000001106 0.000000627 -0.000000067 5 1 0.000001212 0.000000773 -0.000000151 6 7 0.000000088 0.000001978 0.000000011 7 7 0.000000781 0.000001438 -0.000000100 8 7 0.000000276 0.000001792 -0.000000020 9 7 0.000000070 -0.000000141 0.000000001 10 7 -0.000001000 -0.000001958 0.000000098 11 6 0.000000721 0.000001654 -0.000000072 12 6 -0.000000171 0.000002112 -0.000000045 13 6 0.000000184 0.000001670 0.000000044 14 6 0.000000403 0.000001038 -0.000000024 15 6 -0.000000231 0.000000074 0.000000036 16 6 0.000000017 -0.000000479 -0.000000006 17 6 -0.000000447 -0.000000945 0.000000060 18 6 -0.000001270 -0.000000813 0.000000137 19 6 -0.000001631 -0.000000179 0.000000155 20 6 -0.000001037 0.000000441 0.000000104 21 6 -0.000000010 0.000000548 -0.000000013 22 6 0.000000440 0.000000087 -0.000000064 23 6 0.000001180 -0.000000730 -0.000000112 24 6 0.000000510 -0.000000578 -0.000000034 25 6 0.000000172 -0.000000883 -0.000000007 26 6 0.000000612 -0.000001224 -0.000000047 27 6 0.000000319 -0.000001484 -0.000000040 28 6 -0.000000430 -0.000001425 0.000000039 29 6 -0.000000889 -0.000001105 0.000000126 30 6 -0.000000583 -0.000000799 0.000000067 31 6 -0.000000759 -0.000001731 0.000000044 32 1 0.000001064 0.000001452 -0.000000089 33 1 -0.000000708 0.000002374 0.000000057 34 1 0.000000609 -0.000000625 -0.000000063 35 1 -0.000001610 -0.000001378 0.000000160 36 1 -0.000000422 0.000000928 0.000000024 37 1 0.000001642 -0.000001062 -0.000000145 38 1 0.000001209 -0.000001280 -0.000000120 39 1 0.000000669 -0.000001776 -0.000000067 40 1 -0.000001474 -0.000001033 0.000000148 41 1 -0.000000925 -0.000000532 0.000000092 42 1 -0.000000296 0.000001920 0.000000014 43 1 0.000000698 0.000002039 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000042 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 99 DE= -1.05D-11 DEPred=-1.60D-11 R= 6.55D-01 Trust test= 6.55D-01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00203 0.00282 0.00991 0.01080 Eigenvalues --- 0.01206 0.01468 0.01512 0.01590 0.01809 Eigenvalues --- 0.01885 0.01908 0.02001 0.02042 0.02099 Eigenvalues --- 0.02107 0.02151 0.02160 0.02170 0.02193 Eigenvalues --- 0.02206 0.02212 0.02232 0.02267 0.02409 Eigenvalues --- 0.02465 0.02501 0.02545 0.02588 0.02724 Eigenvalues --- 0.02834 0.03452 0.04922 0.05343 0.05427 Eigenvalues --- 0.05724 0.05959 0.06572 0.06862 0.07343 Eigenvalues --- 0.07597 0.08385 0.09114 0.10081 0.12199 Eigenvalues --- 0.13094 0.15156 0.15809 0.15928 0.15963 Eigenvalues --- 0.16000 0.16004 0.16013 0.16045 0.16124 Eigenvalues --- 0.16671 0.17665 0.18952 0.20397 0.21158 Eigenvalues --- 0.22016 0.22405 0.22856 0.23019 0.23926 Eigenvalues --- 0.24016 0.24307 0.24588 0.24679 0.25006 Eigenvalues --- 0.25033 0.25588 0.25957 0.26329 0.27806 Eigenvalues --- 0.29071 0.30219 0.30656 0.31119 0.32419 Eigenvalues --- 0.32603 0.33282 0.34373 0.34769 0.34995 Eigenvalues --- 0.35081 0.35177 0.35254 0.35364 0.35420 Eigenvalues --- 0.35464 0.35493 0.35644 0.35728 0.35804 Eigenvalues --- 0.35997 0.36068 0.36483 0.40575 0.41354 Eigenvalues --- 0.42121 0.42552 0.44293 0.45827 0.46580 Eigenvalues --- 0.46680 0.47872 0.48655 0.48930 0.50063 Eigenvalues --- 0.50804 0.51226 0.52088 0.52601 0.53708 Eigenvalues --- 0.55184 0.56790 0.57424 0.58271 0.61402 Eigenvalues --- 0.64493 0.67196 1.28499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.53725816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50502 0.49498 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 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000016 0.000004 NO Predicted change in Energy=-8.989689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726266 5.241553 7.313091 2 9 0 -1.081834 8.017227 3.886838 3 9 0 3.941699 9.708344 4.064372 4 8 0 3.113902 5.632914 4.849578 5 1 0 3.282474 5.418421 3.910384 6 7 0 5.207394 7.486120 0.927557 7 7 0 4.350358 6.048690 2.434523 8 7 0 4.957697 7.084132 3.062211 9 7 0 2.066886 7.504832 8.473773 10 7 0 -0.539520 9.410693 15.374367 11 6 0 4.524200 6.338772 1.157618 12 6 0 5.457617 7.928351 2.149254 13 6 0 4.960716 7.154498 4.513444 14 6 0 3.562380 6.916834 5.053815 15 6 0 2.450022 8.030576 4.955231 16 6 0 1.092111 7.559634 4.616757 17 6 0 0.152620 8.435603 4.211263 18 6 0 0.395098 9.854220 4.354239 19 6 0 1.684776 10.264460 4.333352 20 6 0 2.693090 9.394720 4.472208 21 6 0 3.118972 7.538262 6.306816 22 6 0 2.337695 6.872022 7.368991 23 6 0 1.066164 5.465769 8.879140 24 6 0 1.345609 6.720374 9.345930 25 6 0 0.942365 7.281869 10.649960 26 6 0 0.409156 6.470514 11.659465 27 6 0 0.024282 7.012879 12.874906 28 6 0 0.175016 8.386308 13.099507 29 6 0 0.713242 9.206756 12.102086 30 6 0 1.092508 8.653111 10.889361 31 6 0 -0.220063 8.952814 14.357617 32 1 0 4.145209 5.699406 0.373720 33 1 0 5.983032 8.833410 2.414279 34 1 0 0.855991 6.508000 4.712384 35 1 0 -0.443537 10.491755 4.629336 36 1 0 3.764693 8.310615 6.711812 37 1 0 0.507942 4.673838 9.356469 38 1 0 0.300765 5.402558 11.506675 39 1 0 -0.386269 6.377451 13.651156 40 1 0 0.830638 10.269933 12.278238 41 1 0 1.509688 9.282277 10.112400 42 1 0 5.360198 8.120772 4.807207 43 1 0 5.603751 6.364712 4.909670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227715 0.000000 3 F 5.951012 5.303516 0.000000 4 O 2.854399 4.920977 4.232131 0.000000 5 H 3.745862 5.079521 4.343010 0.978013 0.000000 6 N 7.611267 6.970926 4.047205 4.816569 4.108279 7 N 5.598013 5.957606 4.026969 2.744847 1.927636 8 N 5.648649 6.166573 2.987151 2.949627 2.510053 9 N 2.566249 5.587213 5.273823 4.211307 5.162875 10 N 9.354126 11.584436 12.169055 11.763940 12.726695 11 C 6.849977 6.457048 4.488045 4.014692 3.157001 12 C 6.914266 6.766943 3.022261 4.248975 3.759332 13 C 4.686049 6.135906 2.786071 2.416388 2.488803 14 C 3.358900 4.913392 2.985868 1.375244 1.905524 15 C 3.723168 3.689939 2.415292 2.490118 2.933946 16 C 3.611906 2.338421 3.611404 2.802516 3.143477 17 C 4.722251 1.343193 3.999821 4.126948 4.357740 18 C 5.639461 2.402985 3.561416 5.045462 5.311334 19 C 5.840390 3.592153 2.339939 4.874434 5.120120 20 C 5.123881 4.060813 1.350450 3.804035 4.058815 21 C 2.868290 4.871598 3.227181 2.398733 3.203646 22 C 1.742239 5.012989 4.640912 2.912958 3.868789 23 C 1.714210 6.003908 7.032079 4.523111 5.440846 24 C 2.542487 6.113590 6.600190 4.952434 5.915377 25 C 3.988995 7.097742 7.632415 6.409294 7.373631 26 C 4.704900 8.064062 8.980414 7.375078 8.331333 27 C 6.080142 9.111398 10.011853 8.709531 9.670613 28 C 6.765979 9.305330 9.877720 9.180389 10.144192 29 C 6.299486 8.492796 8.676369 8.434120 9.383838 30 C 4.982979 7.359853 7.470735 7.048872 7.997830 31 C 8.196767 10.547757 11.128431 10.608480 11.571706 32 H 7.363137 6.710907 5.452882 4.593618 3.651200 33 H 7.417537 7.262707 2.766831 4.940220 4.603639 34 H 3.020753 2.591227 4.492630 2.425440 2.778166 35 H 6.282930 2.661206 4.490346 6.025962 6.335517 36 H 3.733076 5.617417 2.998986 3.325887 4.055283 37 H 2.445814 6.604733 8.071136 5.293667 6.157294 38 H 4.432169 8.173738 9.337242 7.230750 8.160544 39 H 6.776735 9.925451 11.033249 9.501226 10.452849 40 H 7.123162 8.896506 8.801232 9.049874 9.978459 41 H 4.920415 6.861046 6.532599 6.602170 7.519119 42 H 5.270182 6.508270 2.254846 3.352176 3.524760 43 H 4.698171 6.962330 3.828423 2.595860 2.698586 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173647 6.618695 6.149698 0.000000 10 N 15.666567 14.235643 13.682890 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805396 15.401101 12 C 1.323149 2.200119 1.340192 7.188599 14.596801 13 C 3.609627 2.432541 1.452941 4.917438 12.381545 14 C 4.478411 2.869716 2.437496 3.778671 11.382386 15 C 4.911383 3.727347 3.281420 3.578175 10.927053 16 C 5.527310 4.202532 4.193504 3.978663 11.036974 17 C 6.102047 5.145402 5.122066 4.764424 11.226966 18 C 6.364609 5.814762 5.491816 5.028425 11.068579 19 C 5.632712 5.337002 4.737330 4.990454 11.295150 20 C 4.746476 4.253777 3.529215 4.469488 11.371327 21 C 5.770672 4.327793 3.756942 2.409087 9.955452 22 C 7.078443 5.392371 5.045568 1.301664 8.877458 23 C 9.190172 7.256639 7.183300 2.307281 7.767150 24 C 9.293479 7.566189 7.257040 1.377053 6.865390 25 C 10.618724 8.979340 8.586963 2.459685 5.389610 26 C 11.799508 10.040446 9.745693 3.737180 4.831680 27 C 13.031798 11.342230 10.983290 4.876907 3.509229 28 C 13.201952 11.689304 11.194508 5.074799 2.595171 29 C 12.166679 10.801100 10.209813 4.230077 3.509819 30 C 10.841203 9.427665 8.869367 2.846581 4.832466 31 C 14.559361 13.095146 12.565324 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555107 16.147438 33 H 2.151080 3.228111 2.128638 7.336129 14.520359 34 H 5.849473 4.196453 4.458586 4.075290 11.137817 35 H 7.393918 6.894887 6.575797 5.477556 10.799704 36 H 6.018204 4.873859 4.030770 2.576109 9.735311 37 H 10.051882 8.035403 8.076356 3.350222 7.729817 38 H 11.846265 9.955935 9.788958 4.091117 5.632962 39 H 13.943034 12.180171 11.882051 5.839029 3.491919 40 H 12.479726 11.274132 10.588537 4.862926 3.493084 41 H 10.062830 8.802004 8.150201 2.480903 5.648367 42 H 3.934186 3.308010 2.069213 4.966789 12.171090 43 H 4.155945 2.792349 2.085199 5.148992 12.511102 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054578 3.612695 1.517837 0.000000 15 C 4.646104 4.114558 2.695602 1.577175 0.000000 16 C 5.023483 5.028138 3.891132 2.589679 1.476575 17 C 5.729935 5.714208 4.985010 3.826619 2.448589 18 C 6.294938 5.848080 5.306478 4.375993 2.812398 19 C 5.792982 4.945909 4.520627 3.905260 2.441837 20 C 4.866035 3.897303 3.187855 2.689582 1.467406 21 C 5.470620 4.786100 2.599131 1.467241 1.586396 22 C 6.606536 6.172147 3.887696 2.619523 2.679759 23 C 8.505413 8.404792 6.089223 4.792681 4.887777 24 C 8.791901 8.376154 6.050652 4.834762 4.713236 25 C 10.189383 9.647147 7.336225 6.189876 5.938311 26 C 11.280059 10.865374 8.500009 7.333255 7.179532 27 C 12.569746 12.058144 9.710947 8.584686 8.345129 28 C 12.873093 12.166496 9.906602 8.852500 8.463536 29 C 11.938598 11.099652 8.935339 7.939739 7.448311 30 C 10.575420 9.796373 7.606655 6.570276 6.119174 31 C 14.268189 13.502952 11.268636 10.247576 9.817573 32 H 1.080240 3.137377 4.463144 4.870843 5.412786 33 H 3.151286 1.079551 2.875825 4.062015 4.425284 34 H 5.110847 5.455455 4.160084 2.758307 2.217690 35 H 7.347006 6.895322 6.352689 5.385871 3.812649 36 H 5.942566 4.881501 2.756792 2.175433 2.211868 37 H 9.280274 9.329259 7.031057 5.733538 5.866026 38 H 11.216813 10.978802 8.584272 7.387190 7.378836 39 H 13.423960 12.994231 10.615641 9.476130 9.294971 40 H 12.359799 11.379291 9.330354 8.420094 7.827104 41 H 9.896445 8.990603 6.912694 5.949634 5.389562 42 H 4.146555 2.666689 1.086079 2.177713 2.915334 43 H 3.904356 3.175880 1.092818 2.119626 3.566958 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783461 2.388959 1.353515 0.000000 20 C 2.439584 2.728000 2.346450 1.338814 0.000000 21 C 2.639113 3.741097 4.073784 3.658365 2.644542 22 C 3.098238 4.146153 4.664324 4.598917 3.857676 23 C 4.748984 5.607455 6.339051 6.638848 6.124099 24 C 4.809749 5.543468 5.970045 6.148294 5.720227 25 C 6.041449 6.588749 6.822946 7.024710 6.759718 26 C 7.159074 7.707340 8.050838 8.348243 8.088510 27 C 8.344832 8.780622 8.989577 9.289142 9.132416 28 C 8.572135 8.888409 8.870339 9.091331 9.043665 29 C 7.673767 7.948212 7.781360 7.900370 7.884806 30 C 6.367201 6.747421 6.681082 6.777055 6.655200 31 C 9.927089 10.166362 10.062730 10.287600 10.315185 32 H 5.548443 6.176915 6.868068 6.524732 5.706278 33 H 5.513123 6.114009 6.002542 4.919933 3.920951 34 H 1.082049 2.112228 3.396746 3.865429 3.430127 35 H 3.309941 2.181273 1.088777 2.160784 3.326650 36 H 3.477919 4.394933 4.392612 3.714920 2.709140 37 H 5.579779 6.383594 7.202180 7.607345 7.135657 38 H 7.262932 7.902174 8.425173 8.775542 8.434708 39 H 9.230576 9.676672 9.956462 10.306286 10.140979 40 H 8.130952 8.300637 7.946841 7.990670 8.072721 41 H 5.774422 6.114075 5.892864 5.864531 5.764099 42 H 4.309027 5.251013 5.278470 4.281198 2.974666 43 H 4.676380 5.872920 6.294064 5.558645 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028429 2.508350 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209145 4.270242 2.794439 29 C 6.492808 5.521958 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829808 7.727400 6.620240 5.705447 4.229659 32 H 6.295728 7.319560 9.048606 9.454136 10.879500 33 H 5.003209 6.456369 8.792669 8.603395 9.779675 34 H 2.953767 3.063580 4.300265 4.664180 5.988418 35 H 4.922249 5.323855 6.752819 6.298461 6.962184 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288247 4.840335 2.737476 2.738094 2.162735 39 H 8.220312 6.865142 5.070786 4.653168 3.404471 40 H 6.953875 6.157737 5.889765 4.632817 3.404746 41 H 4.484846 3.744491 4.035267 2.679132 2.147664 42 H 2.758848 4.154231 6.486016 6.219167 7.372840 43 H 3.082753 4.119799 6.095448 6.159438 7.451217 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913049 13.228262 13.598806 12.713555 11.341167 33 H 11.051010 12.175621 12.169924 11.034658 9.786559 34 H 6.961537 8.220305 8.621810 7.868378 6.543126 35 H 8.143720 8.961633 8.749818 7.670160 6.702832 36 H 6.254987 7.325197 7.327630 6.258552 4.970894 37 H 2.922601 4.252580 5.282387 5.303575 4.304195 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735871 9.783601 8.717156 7.449104 43 H 8.517907 9.746568 10.031523 9.150144 7.832292 31 32 33 34 35 31 C 0.000000 32 H 15.006320 0.000000 33 H 13.458676 4.166948 0.000000 34 H 10.008273 5.504251 6.080737 0.000000 35 H 9.851788 7.882479 6.996954 4.191178 0.000000 36 H 8.645752 6.865465 4.864477 3.963291 5.177188 37 H 6.622017 9.745321 9.771011 5.005279 7.556405 38 H 4.582952 11.781790 11.257468 6.905989 8.587882 39 H 2.675669 14.045795 13.147895 9.025625 9.915847 40 H 2.676301 13.175495 11.220894 8.449553 7.757476 41 H 4.595917 10.706298 8.914782 6.106071 5.944906 42 H 11.092427 5.195674 2.573302 4.785176 6.271885 43 H 11.396438 4.810906 3.530623 4.754017 7.326715 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591381 2.279768 0.000000 39 H 8.313970 4.705980 2.453819 0.000000 40 H 6.590350 6.321166 4.956552 4.303159 0.000000 41 H 4.194421 4.776258 4.296245 4.955347 2.475365 42 H 2.491826 7.491430 8.824365 10.690018 8.997339 43 H 3.227443 6.971395 8.518679 10.596890 9.608806 41 42 43 41 H 0.000000 42 H 6.657371 0.000000 43 H 7.234773 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258424 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8533098580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8191624300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000004 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1908 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2754 1303. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001321 -0.000000301 -0.000000094 2 9 -0.000000171 -0.000001646 0.000000067 3 9 -0.000001316 0.000001100 0.000000055 4 8 0.000001132 0.000000603 -0.000000136 5 1 0.000001199 0.000000809 -0.000000064 6 7 0.000000140 0.000001979 -0.000000018 7 7 0.000000757 0.000001593 -0.000000090 8 7 0.000000255 0.000001760 -0.000000051 9 7 0.000000010 -0.000000110 0.000000020 10 7 -0.000001050 -0.000001921 0.000000180 11 6 0.000000669 0.000001567 -0.000000061 12 6 -0.000000156 0.000002076 0.000000078 13 6 0.000000279 0.000001727 -0.000000048 14 6 0.000000276 0.000000768 -0.000000100 15 6 -0.000000098 0.000000351 0.000000129 16 6 -0.000000063 -0.000000476 -0.000000061 17 6 -0.000000619 -0.000001154 -0.000000021 18 6 -0.000001196 -0.000000673 0.000000117 19 6 -0.000001471 -0.000000400 0.000000171 20 6 -0.000000983 0.000000673 0.000000015 21 6 0.000000054 0.000000643 0.000000014 22 6 0.000000383 0.000000062 -0.000000061 23 6 0.000001246 -0.000000677 -0.000000095 24 6 0.000000456 -0.000000643 -0.000000049 25 6 0.000000198 -0.000000868 -0.000000038 26 6 0.000000654 -0.000001223 -0.000000043 27 6 0.000000364 -0.000001358 0.000000035 28 6 -0.000000479 -0.000001417 0.000000138 29 6 -0.000000983 -0.000001142 0.000000175 30 6 -0.000000615 -0.000000813 0.000000067 31 6 -0.000000657 -0.000001842 -0.000000217 32 1 0.000001043 0.000001448 -0.000000116 33 1 -0.000000678 0.000002370 0.000000060 34 1 0.000000602 -0.000000683 -0.000000070 35 1 -0.000001663 -0.000001355 0.000000227 36 1 -0.000000384 0.000000914 0.000000063 37 1 0.000001659 -0.000001053 -0.000000145 38 1 0.000001269 -0.000001305 -0.000000103 39 1 0.000000728 -0.000001782 -0.000000070 40 1 -0.000001531 -0.000001034 0.000000114 41 1 -0.000000971 -0.000000523 0.000000066 42 1 -0.000000300 0.000001916 0.000000028 43 1 0.000000692 0.000002041 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000067 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 100 DE= -1.18D-11 DEPred=-8.99D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00256 0.00309 0.00958 0.01086 Eigenvalues --- 0.01220 0.01439 0.01518 0.01589 0.01809 Eigenvalues --- 0.01885 0.01907 0.01984 0.02041 0.02099 Eigenvalues --- 0.02106 0.02136 0.02152 0.02161 0.02193 Eigenvalues --- 0.02205 0.02212 0.02228 0.02264 0.02394 Eigenvalues --- 0.02473 0.02501 0.02556 0.02575 0.02724 Eigenvalues --- 0.02822 0.03450 0.04605 0.05322 0.05458 Eigenvalues --- 0.05725 0.05913 0.06563 0.06830 0.07325 Eigenvalues --- 0.07526 0.08376 0.09066 0.10182 0.12237 Eigenvalues --- 0.13030 0.14877 0.15744 0.15892 0.15961 Eigenvalues --- 0.15999 0.16000 0.16006 0.16043 0.16120 Eigenvalues --- 0.16684 0.17657 0.18892 0.20357 0.21170 Eigenvalues --- 0.21998 0.22260 0.22811 0.23008 0.23902 Eigenvalues --- 0.23980 0.24315 0.24448 0.24673 0.24978 Eigenvalues --- 0.25018 0.25603 0.25934 0.26285 0.27605 Eigenvalues --- 0.29154 0.29874 0.30479 0.31250 0.32402 Eigenvalues --- 0.32663 0.33257 0.34300 0.34743 0.34994 Eigenvalues --- 0.35042 0.35182 0.35245 0.35364 0.35421 Eigenvalues --- 0.35471 0.35475 0.35622 0.35721 0.35799 Eigenvalues --- 0.35997 0.36065 0.36512 0.40477 0.41290 Eigenvalues --- 0.42125 0.42553 0.44066 0.45818 0.46282 Eigenvalues --- 0.46672 0.47862 0.48570 0.48754 0.50027 Eigenvalues --- 0.50280 0.51170 0.52108 0.52640 0.53665 Eigenvalues --- 0.55082 0.56724 0.57383 0.58231 0.61397 Eigenvalues --- 0.64492 0.67238 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.03362560D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65911099D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98043 0.00000 0.00000 -0.00001 -0.00001 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 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2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11312 0.00000 0.00000 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-0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000053 0.000004 NO Predicted change in Energy=-5.160374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726311 5.241533 7.313104 2 9 0 -1.081849 8.017281 3.886931 3 9 0 3.941706 9.708329 4.064333 4 8 0 3.113888 5.632909 4.849564 5 1 0 3.282440 5.418427 3.910364 6 7 0 5.207421 7.486100 0.927541 7 7 0 4.350310 6.048706 2.434499 8 7 0 4.957690 7.084119 3.062192 9 7 0 2.066893 7.504828 8.473767 10 7 0 -0.539589 9.410708 15.374328 11 6 0 4.524174 6.338782 1.157595 12 6 0 5.457655 7.928317 2.149241 13 6 0 4.960714 7.154479 4.513426 14 6 0 3.562379 6.916825 5.053804 15 6 0 2.450035 8.030579 4.955241 16 6 0 1.092110 7.559655 4.616790 17 6 0 0.152618 8.435639 4.211330 18 6 0 0.395117 9.854253 4.354320 19 6 0 1.684800 10.264472 4.333400 20 6 0 2.693109 9.394722 4.472217 21 6 0 3.118993 7.538250 6.306816 22 6 0 2.337716 6.872011 7.368992 23 6 0 1.066203 5.465752 8.879149 24 6 0 1.345625 6.720366 9.345928 25 6 0 0.942365 7.281867 10.649951 26 6 0 0.409211 6.470504 11.659478 27 6 0 0.024320 7.012874 12.874912 28 6 0 0.174981 8.386316 13.099482 29 6 0 0.713153 9.206771 12.102039 30 6 0 1.092437 8.653122 10.889322 31 6 0 -0.220116 8.952826 14.357584 32 1 0 4.145161 5.699434 0.373693 33 1 0 5.983109 8.833352 2.414271 34 1 0 0.855982 6.508022 4.712408 35 1 0 -0.443500 10.491794 4.629456 36 1 0 3.764728 8.310591 6.711811 37 1 0 0.507989 4.673818 9.356484 38 1 0 0.300879 5.402538 11.506712 39 1 0 -0.386188 6.377440 13.651180 40 1 0 0.830492 10.269958 12.278168 41 1 0 1.509576 9.282294 10.112343 42 1 0 5.360205 8.120749 4.807191 43 1 0 5.603745 6.364687 4.909646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227734 0.000000 3 F 5.951030 5.303510 0.000000 4 O 2.854396 4.920985 4.232129 0.000000 5 H 3.745861 5.079529 4.342994 0.978013 0.000000 6 N 7.611283 6.971016 4.047197 4.816582 4.108291 7 N 5.598008 5.957617 4.026930 2.744844 1.927635 8 N 5.648645 6.166604 2.987137 2.949630 2.510057 9 N 2.566250 5.587149 5.273846 4.211309 5.162874 10 N 9.354125 11.584298 12.169082 11.763941 12.726692 11 C 6.849985 6.457099 4.488011 4.014698 3.157007 12 C 6.914277 6.767023 3.022271 4.248986 3.759343 13 C 4.686035 6.135917 2.786074 2.416388 2.488808 14 C 3.358897 4.913394 2.985873 1.375245 1.905523 15 C 3.723180 3.689941 2.415295 2.490118 2.933940 16 C 3.611926 2.338421 3.611400 2.802520 3.143476 17 C 4.722268 1.343193 3.999817 4.126954 4.357744 18 C 5.639474 2.402986 3.561416 5.045466 5.311336 19 C 5.840400 3.592150 2.339940 4.874432 5.120113 20 C 5.123897 4.060813 1.350450 3.804035 4.058807 21 C 2.868290 4.871589 3.227202 2.398735 3.203646 22 C 1.742240 5.012964 4.640933 2.912960 3.868788 23 C 1.714210 6.003888 7.032101 4.523109 5.440844 24 C 2.542487 6.113531 6.600213 4.952434 5.915375 25 C 3.988995 7.097655 7.632439 6.409295 7.373628 26 C 4.704900 8.064010 8.980438 7.375078 8.331331 27 C 6.080142 9.111325 10.011878 8.709531 9.670611 28 C 6.765978 9.305208 9.877746 9.180390 10.144188 29 C 6.299484 8.492639 8.676395 8.434122 9.383833 30 C 4.982978 7.359707 7.470761 7.048874 7.997826 31 C 8.196766 10.547625 11.128458 10.608481 11.571702 32 H 7.363147 6.710953 5.452840 4.593623 3.651204 33 H 7.417551 7.262804 2.766878 4.940234 4.603653 34 H 3.020776 2.591228 4.492624 2.425443 2.778164 35 H 6.282936 2.661211 4.490347 6.025962 6.335517 36 H 3.733071 5.617408 2.999022 3.325889 4.055283 37 H 2.445815 6.604721 8.071157 5.293665 6.157292 38 H 4.432170 8.173731 9.337262 7.230748 8.160544 39 H 6.776735 9.925401 11.033274 9.501226 10.452848 40 H 7.123160 8.896316 8.801259 9.049877 9.978454 41 H 4.920412 6.860866 6.532625 6.602171 7.519113 42 H 5.270168 6.508275 2.254859 3.352176 3.524763 43 H 4.698147 6.962340 3.828429 2.595862 2.698597 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173664 6.618689 6.149702 0.000000 10 N 15.666585 14.235637 13.682901 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401101 12 C 1.323149 2.200119 1.340192 7.188619 14.596826 13 C 3.609627 2.432543 1.452941 4.917443 12.381563 14 C 4.478424 2.869708 2.437498 3.778673 11.382390 15 C 4.911416 3.727332 3.281425 3.578161 10.927030 16 C 5.527364 4.202527 4.193521 3.978627 11.036914 17 C 6.102125 5.145405 5.122093 4.764369 11.226862 18 C 6.364687 5.814762 5.491840 5.028366 11.068467 19 C 5.632769 5.336989 4.737343 4.990417 11.295083 20 C 4.746508 4.253756 3.529218 4.469479 11.371306 21 C 5.770689 4.327785 3.756943 2.409088 9.955455 22 C 7.078460 5.392364 5.045570 1.301664 8.877458 23 C 9.190189 7.256633 7.183298 2.307281 7.767148 24 C 9.293496 7.566183 7.257043 1.377053 6.865390 25 C 10.618741 8.979333 8.586968 2.459685 5.389609 26 C 11.799522 10.040439 9.745692 3.737177 4.831680 27 C 13.031813 11.342224 10.983291 4.876905 3.509229 28 C 13.201969 11.689297 11.194517 5.074800 2.595171 29 C 12.166699 10.801094 10.209827 4.230081 3.509819 30 C 10.841222 9.427659 8.869380 2.846586 4.832466 31 C 14.559378 13.095139 12.565334 6.476605 1.159951 32 H 2.151121 2.100238 3.131388 8.555106 16.147430 33 H 2.151080 3.228110 2.128638 7.336158 14.520399 34 H 5.849520 4.196448 4.458600 4.075260 11.137761 35 H 7.394003 6.894888 6.575820 5.477478 10.799549 36 H 6.018216 4.873852 4.030770 2.576118 9.735327 37 H 10.051899 8.035398 8.076354 3.350222 7.729812 38 H 11.846276 9.955927 9.788949 4.091111 5.632962 39 H 13.943048 12.180165 11.882049 5.839026 3.491917 40 H 12.479748 11.274126 10.588557 4.862931 3.493085 41 H 10.062850 8.801997 8.150220 2.480911 5.648367 42 H 3.934184 3.308009 2.069213 4.966794 12.171111 43 H 4.155935 2.792364 2.085199 5.149000 12.511130 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612710 1.517837 0.000000 15 C 4.646111 4.114593 2.695600 1.577172 0.000000 16 C 5.023508 5.028190 3.891137 2.589679 1.476576 17 C 5.729975 5.714281 4.985019 3.826620 2.448591 18 C 6.294975 5.848154 5.306484 4.375992 2.812398 19 C 5.792998 4.945969 4.520627 3.905256 2.441833 20 C 4.866035 3.897343 3.187855 2.689581 1.467407 21 C 5.470625 4.786118 2.599128 1.467242 1.586395 22 C 6.606541 6.172164 3.887694 2.619524 2.679755 23 C 8.505419 8.404805 6.089217 4.792679 4.887779 24 C 8.791905 8.376171 6.050653 4.834762 4.713228 25 C 10.189386 9.647166 7.336232 6.189878 5.938296 26 C 11.280063 10.865386 8.500004 7.333253 7.179526 27 C 12.569750 12.058158 9.710947 8.584685 8.345119 28 C 12.873094 12.166519 9.906615 8.852503 8.463515 29 C 11.938597 11.099682 8.935364 7.939745 7.448282 30 C 10.575419 9.796401 7.606677 6.570282 6.119146 31 C 14.268190 13.502976 11.268651 10.247580 9.817551 32 H 1.080240 3.137377 4.463146 4.870843 5.412788 33 H 3.151287 1.079552 2.875822 4.062037 4.425334 34 H 5.110869 5.455499 4.160088 2.758307 2.217691 35 H 7.347048 6.895398 6.352689 5.385865 3.812645 36 H 5.942567 4.881514 2.756787 2.175435 2.211869 37 H 9.280282 9.329272 7.031049 5.733536 5.866031 38 H 11.216818 10.978805 8.584254 7.387183 7.378838 39 H 13.423965 12.994242 10.615635 9.476127 9.294966 40 H 12.359797 11.379327 9.330389 8.420103 7.827068 41 H 9.896443 8.990638 6.912729 5.949643 5.389523 42 H 4.146554 2.666688 1.086079 2.177712 2.915329 43 H 3.904361 3.175865 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728002 2.346452 1.338813 0.000000 21 C 2.639109 3.741088 4.073771 3.658356 2.644545 22 C 3.098226 4.146131 4.664301 4.598903 3.857678 23 C 4.748980 5.607441 6.339036 6.638841 6.124107 24 C 4.809722 5.543421 5.969997 6.148265 5.720223 25 C 6.041409 6.588681 6.822874 7.024668 6.759708 26 C 7.159054 7.707301 8.050794 8.348218 8.088508 27 C 8.344802 8.780567 8.989516 9.289107 9.132410 28 C 8.572080 8.888317 8.870240 9.091272 9.043647 29 C 7.673692 7.948089 7.781229 7.900290 7.884778 30 C 6.367128 6.747305 6.680959 6.776980 6.655175 31 C 9.927030 10.166262 10.062622 10.287536 10.315165 32 H 5.548460 6.176947 6.868096 6.524739 5.706270 33 H 5.513190 6.114100 6.002640 4.920022 3.921018 34 H 1.082050 2.112228 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477916 4.394926 4.392599 3.714914 2.709148 37 H 5.579780 6.383587 7.202172 7.607343 7.135667 38 H 7.262935 7.902169 8.425162 8.775537 8.434715 39 H 9.230558 9.676635 9.956418 10.306262 10.140977 40 H 8.130861 8.300488 7.946679 7.990570 8.072685 41 H 5.774328 6.113927 5.892705 5.864432 5.764061 42 H 4.309027 5.251016 5.278469 4.281195 2.974663 43 H 4.676384 5.872927 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588826 2.539556 1.475933 0.000000 26 C 6.093766 4.721081 3.028431 2.508349 1.400610 27 C 7.279623 5.973843 4.409674 3.779568 2.421903 28 C 7.451626 6.309442 5.209143 4.270241 2.794439 29 C 6.492814 5.521960 4.950443 3.765419 2.422056 30 C 5.133150 4.137124 3.768396 2.486305 1.400057 31 C 8.829810 7.727400 6.620238 5.705446 4.229659 32 H 6.295730 7.319563 9.048612 9.454137 10.879498 33 H 5.003234 6.456393 8.792687 8.603420 9.779704 34 H 2.953764 3.063570 4.300262 4.664156 5.988381 35 H 4.922227 5.323819 6.752792 6.298393 6.962084 36 H 1.085130 2.130203 4.480235 3.914007 4.953075 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288239 4.840329 2.737481 2.738093 2.162735 39 H 8.220308 6.865139 5.070788 4.653168 3.404470 40 H 6.953885 6.157741 5.889761 4.632817 3.404746 41 H 4.484858 3.744496 4.035262 2.679132 2.147663 42 H 2.758843 4.154228 6.486009 6.219169 7.372847 43 H 3.082747 4.119795 6.095435 6.159439 7.451227 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913052 13.228262 13.598800 12.713544 11.341157 33 H 11.051029 12.175644 12.169960 11.034705 9.786605 34 H 6.961522 8.220280 8.621761 7.868309 6.543059 35 H 8.143654 8.961545 8.749680 7.669982 6.702666 36 H 6.254984 7.325199 7.327644 6.258578 4.970921 37 H 2.922605 4.252581 5.282383 5.303568 4.304187 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871439 3.392186 2.144501 1.083309 42 H 8.613332 9.735871 9.783617 8.717187 7.449133 43 H 8.517900 9.746568 10.031544 9.150183 7.832327 31 32 33 34 35 31 C 0.000000 32 H 15.006313 0.000000 33 H 13.458714 4.166948 0.000000 34 H 10.008220 5.504268 6.080792 0.000000 35 H 9.851639 7.882515 6.997055 4.191178 0.000000 36 H 8.645768 6.865465 4.864498 3.963290 5.177164 37 H 6.622012 9.745329 9.771027 5.005281 7.556386 38 H 4.582952 11.781798 11.257473 6.905997 8.587857 39 H 2.675668 14.045799 13.147911 9.025612 9.915781 40 H 2.676301 13.175479 11.220951 8.449469 7.757258 41 H 4.595918 10.706283 8.914839 6.105986 5.944699 42 H 11.092445 5.195672 2.573301 4.785176 6.271877 43 H 11.396463 4.810915 3.530598 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591366 2.279783 0.000000 39 H 8.313965 4.705985 2.453821 0.000000 40 H 6.590386 6.321157 4.956552 4.303159 0.000000 41 H 4.194464 4.776248 4.296245 4.955347 2.475365 42 H 2.491820 7.491422 8.824343 10.690009 8.997383 43 H 3.227434 6.971380 8.518650 10.596881 9.608861 41 42 43 41 H 0.000000 42 H 6.657414 0.000000 43 H 7.234826 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258435 0.0643666 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8537208373 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8195734024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000003 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2093 266. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1226. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3331 1226. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001376 -0.000000195 -0.000000086 2 9 -0.000000269 -0.000001658 0.000000005 3 9 -0.000001161 0.000001084 0.000000148 4 8 0.000000965 0.000000597 -0.000000082 5 1 0.000001228 0.000000788 -0.000000126 6 7 0.000000008 0.000002039 0.000000031 7 7 0.000000837 0.000001339 -0.000000001 8 7 0.000000322 0.000001752 -0.000000070 9 7 0.000000129 -0.000000101 0.000000035 10 7 -0.000000997 -0.000001948 0.000000083 11 6 0.000000800 0.000001744 -0.000000095 12 6 -0.000000264 0.000002151 -0.000000120 13 6 0.000000241 0.000001625 -0.000000027 14 6 0.000000690 0.000001203 0.000000017 15 6 -0.000000398 0.000000036 -0.000000143 16 6 0.000000111 -0.000000548 0.000000044 17 6 -0.000000500 -0.000000841 0.000000102 18 6 -0.000001395 -0.000000961 0.000000095 19 6 -0.000001448 -0.000000081 0.000000200 20 6 -0.000000975 0.000000346 0.000000104 21 6 -0.000000107 0.000000546 0.000000005 22 6 0.000000438 0.000000066 -0.000000114 23 6 0.000001020 -0.000000779 -0.000000085 24 6 0.000000570 -0.000000620 -0.000000030 25 6 0.000000162 -0.000000933 -0.000000026 26 6 0.000000585 -0.000001297 0.000000031 27 6 0.000000295 -0.000001740 -0.000000108 28 6 -0.000000418 -0.000001357 0.000000051 29 6 -0.000000806 -0.000001024 -0.000000041 30 6 -0.000000575 -0.000000644 0.000000086 31 6 -0.000000795 -0.000001711 0.000000140 32 1 0.000001059 0.000001456 -0.000000048 33 1 -0.000000722 0.000002358 0.000000041 34 1 0.000000622 -0.000000584 -0.000000036 35 1 -0.000001639 -0.000001365 0.000000106 36 1 -0.000000444 0.000000897 -0.000000020 37 1 0.000001654 -0.000001042 -0.000000156 38 1 0.000001204 -0.000001239 -0.000000107 39 1 0.000000668 -0.000001786 -0.000000074 40 1 -0.000001463 -0.000001012 0.000000142 41 1 -0.000000935 -0.000000542 0.000000143 42 1 -0.000000296 0.000001906 0.000000013 43 1 0.000000624 0.000002076 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000062 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 101 DE= -5.46D-12 DEPred=-5.16D-11 R= 1.06D-01 Trust test= 1.06D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00147 0.00192 0.00279 0.00993 0.01083 Eigenvalues --- 0.01216 0.01471 0.01508 0.01590 0.01809 Eigenvalues --- 0.01884 0.01907 0.01995 0.02042 0.02099 Eigenvalues --- 0.02108 0.02152 0.02159 0.02169 0.02194 Eigenvalues --- 0.02206 0.02212 0.02232 0.02267 0.02405 Eigenvalues --- 0.02464 0.02498 0.02544 0.02580 0.02728 Eigenvalues --- 0.02834 0.03451 0.04931 0.05336 0.05408 Eigenvalues --- 0.05729 0.05971 0.06570 0.06946 0.07342 Eigenvalues --- 0.07636 0.08376 0.09102 0.10140 0.12196 Eigenvalues --- 0.13043 0.15097 0.15767 0.15904 0.15963 Eigenvalues --- 0.16000 0.16002 0.16009 0.16044 0.16123 Eigenvalues --- 0.16684 0.17695 0.18932 0.20320 0.21154 Eigenvalues --- 0.22002 0.22404 0.22812 0.23011 0.23895 Eigenvalues --- 0.23996 0.24311 0.24561 0.24731 0.25005 Eigenvalues --- 0.25029 0.25621 0.25959 0.26360 0.27762 Eigenvalues --- 0.29132 0.30095 0.30614 0.31192 0.32406 Eigenvalues --- 0.32580 0.33262 0.34369 0.34765 0.34990 Eigenvalues --- 0.35089 0.35182 0.35254 0.35363 0.35417 Eigenvalues --- 0.35455 0.35480 0.35622 0.35716 0.35802 Eigenvalues --- 0.35997 0.36066 0.36445 0.40512 0.41720 Eigenvalues --- 0.42116 0.42550 0.44075 0.45829 0.46640 Eigenvalues --- 0.46687 0.47881 0.48659 0.48919 0.50030 Eigenvalues --- 0.50770 0.51209 0.52072 0.52664 0.53655 Eigenvalues --- 0.55202 0.56744 0.57305 0.58224 0.61350 Eigenvalues --- 0.64503 0.67342 1.28453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.59106237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52458 0.47542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 -0.00000 0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000029 0.000004 NO Predicted change in Energy=-3.218087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726285 5.241546 7.313095 2 9 0 -1.081851 8.017251 3.886896 3 9 0 3.941690 9.708335 4.064329 4 8 0 3.113897 5.632912 4.849571 5 1 0 3.282457 5.418425 3.910374 6 7 0 5.207428 7.486102 0.927550 7 7 0 4.350333 6.048702 2.434511 8 7 0 4.957697 7.084127 3.062202 9 7 0 2.066888 7.504832 8.473768 10 7 0 -0.539549 9.410699 15.374349 11 6 0 4.524197 6.338776 1.157607 12 6 0 5.457653 7.928328 2.149248 13 6 0 4.960714 7.154494 4.513435 14 6 0 3.562377 6.916832 5.053807 15 6 0 2.450025 8.030576 4.955230 16 6 0 1.092106 7.559641 4.616771 17 6 0 0.152611 8.435617 4.211304 18 6 0 0.395098 9.854234 4.354293 19 6 0 1.684778 10.264462 4.333381 20 6 0 2.693092 9.394720 4.472206 21 6 0 3.118978 7.538259 6.306813 22 6 0 2.337702 6.872019 7.368989 23 6 0 1.066181 5.465763 8.879142 24 6 0 1.345615 6.720371 9.345927 25 6 0 0.942365 7.281869 10.649954 26 6 0 0.409177 6.470511 11.659468 27 6 0 0.024296 7.012877 12.874906 28 6 0 0.175002 8.386312 13.099495 29 6 0 0.713207 9.206763 12.102065 30 6 0 1.092480 8.653116 10.889344 31 6 0 -0.220086 8.952819 14.357601 32 1 0 4.145193 5.699419 0.373706 33 1 0 5.983093 8.833371 2.414276 34 1 0 0.855985 6.508006 4.712389 35 1 0 -0.443525 10.491769 4.629421 36 1 0 3.764703 8.310609 6.711808 37 1 0 0.507963 4.673830 9.356474 38 1 0 0.300810 5.402551 11.506688 39 1 0 -0.386238 6.377447 13.651163 40 1 0 0.830580 10.269943 12.278208 41 1 0 1.509644 9.282285 10.112376 42 1 0 5.360197 8.120768 4.807198 43 1 0 5.603748 6.364708 4.909663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227714 0.000000 3 F 5.951025 5.303509 0.000000 4 O 2.854397 4.920987 4.232129 0.000000 5 H 3.745860 5.079530 4.342996 0.978013 0.000000 6 N 7.611279 6.971003 4.047196 4.816580 4.108289 7 N 5.598009 5.957619 4.026935 2.744844 1.927635 8 N 5.648648 6.166602 2.987139 2.949630 2.510057 9 N 2.566249 5.587174 5.273847 4.211308 5.162874 10 N 9.354125 11.584358 12.169085 11.763940 12.726693 11 C 6.849982 6.457094 4.488015 4.014697 3.157006 12 C 6.914276 6.767011 3.022268 4.248985 3.759342 13 C 4.686042 6.135917 2.786074 2.416388 2.488808 14 C 3.358899 4.913395 2.985872 1.375245 1.905523 15 C 3.723172 3.689940 2.415294 2.490116 2.933939 16 C 3.611912 2.338421 3.611400 2.802520 3.143475 17 C 4.722250 1.343193 3.999817 4.126955 4.357745 18 C 5.639455 2.402986 3.561416 5.045466 5.311337 19 C 5.840385 3.592150 2.339940 4.874432 5.120115 20 C 5.123887 4.060813 1.350450 3.804035 4.058808 21 C 2.868290 4.871590 3.227200 2.398734 3.203645 22 C 1.742240 5.012970 4.640931 2.912959 3.868787 23 C 1.714210 6.003886 7.032098 4.523109 5.440844 24 C 2.542487 6.113551 6.600213 4.952434 5.915375 25 C 3.988995 7.097689 7.632440 6.409294 7.373629 26 C 4.704900 8.064021 8.980439 7.375078 8.331331 27 C 6.080142 9.111347 10.011879 8.709531 9.670611 28 C 6.765978 9.305260 9.877748 9.180390 10.144190 29 C 6.299485 8.492713 8.676398 8.434121 9.383835 30 C 4.982979 7.359776 7.470764 7.048873 7.997828 31 C 8.196767 10.547682 11.128461 10.608481 11.571703 32 H 7.363143 6.710949 5.452845 4.593622 3.651203 33 H 7.417550 7.262789 2.766869 4.940232 4.603651 34 H 3.020764 2.591228 4.492623 2.425443 2.778162 35 H 6.282915 2.661211 4.490347 6.025961 6.335519 36 H 3.733074 5.617408 2.999018 3.325889 4.055283 37 H 2.445814 6.604714 8.071153 5.293666 6.157292 38 H 4.432169 8.173715 9.337264 7.230749 8.160543 39 H 6.776735 9.925409 11.033275 9.501226 10.452848 40 H 7.123161 8.896411 8.801263 9.049876 9.978456 41 H 4.920414 6.860958 6.532628 6.602170 7.519116 42 H 5.270176 6.508275 2.254858 3.352176 3.524763 43 H 4.698159 6.962340 3.828429 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173662 6.618690 6.149701 0.000000 10 N 15.666583 14.235637 13.682895 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401104 12 C 1.323149 2.200119 1.340192 7.188615 14.596820 13 C 3.609627 2.432543 1.452941 4.917438 12.381551 14 C 4.478421 2.869710 2.437498 3.778673 11.382388 15 C 4.911408 3.727334 3.281424 3.578171 10.927046 16 C 5.527353 4.202527 4.193518 3.978646 11.036947 17 C 6.102114 5.145408 5.122091 4.764390 11.226907 18 C 6.364679 5.814767 5.491840 5.028384 11.068510 19 C 5.632764 5.336995 4.737344 4.990428 11.295111 20 C 4.746503 4.253761 3.529219 4.469486 11.371322 21 C 5.770686 4.327787 3.756944 2.409088 9.955454 22 C 7.078457 5.392365 5.045570 1.301664 8.877458 23 C 9.190186 7.256634 7.183300 2.307281 7.767149 24 C 9.293493 7.566184 7.257042 1.377053 6.865390 25 C 10.618739 8.979335 8.586966 2.459685 5.389610 26 C 11.799521 10.040441 9.745693 3.737179 4.831680 27 C 13.031811 11.342225 10.983291 4.876906 3.509229 28 C 13.201967 11.689298 11.194513 5.074800 2.595171 29 C 12.166696 10.801094 10.209820 4.230079 3.509819 30 C 10.841220 9.427660 8.869373 2.846583 4.832466 31 C 14.559377 13.095140 12.565329 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555107 16.147436 33 H 2.151080 3.228111 2.128638 7.336152 14.520388 34 H 5.849507 4.196446 4.458596 4.075281 11.137797 35 H 7.393995 6.894893 6.575820 5.477497 10.799602 36 H 6.018214 4.873854 4.030771 2.576113 9.735318 37 H 10.051895 8.035399 8.076356 3.350222 7.729815 38 H 11.846276 9.955930 9.788955 4.091115 5.632962 39 H 13.943047 12.180166 11.882051 5.839028 3.491918 40 H 12.479745 11.274126 10.588546 4.862928 3.493084 41 H 10.062847 8.801998 8.150209 2.480906 5.648367 42 H 3.934185 3.308009 2.069213 4.966789 12.171097 43 H 4.155937 2.792362 2.085199 5.148991 12.511108 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612707 1.517837 0.000000 15 C 4.646108 4.114586 2.695600 1.577171 0.000000 16 C 5.023502 5.028180 3.891137 2.589680 1.476576 17 C 5.729971 5.714270 4.985019 3.826621 2.448591 18 C 6.294975 5.848145 5.306484 4.375992 2.812398 19 C 5.793000 4.945962 4.520627 3.905255 2.441833 20 C 4.866036 3.897337 3.187855 2.689580 1.467407 21 C 5.470624 4.786115 2.599129 1.467242 1.586395 22 C 6.606540 6.172161 3.887694 2.619524 2.679757 23 C 8.505418 8.404803 6.089220 4.792681 4.887778 24 C 8.791905 8.376168 6.050651 4.834762 4.713234 25 C 10.189387 9.647162 7.336226 6.189877 5.938306 26 C 11.280063 10.865386 8.500006 7.333255 7.179531 27 C 12.569750 12.058157 9.710946 8.584686 8.345126 28 C 12.873096 12.166514 9.906606 8.852501 8.463529 29 C 11.938600 11.099673 8.935347 7.939742 7.448302 30 C 10.575422 9.796393 7.606662 6.570279 6.119165 31 C 14.268192 13.502969 11.268641 10.247578 9.817566 32 H 1.080240 3.137377 4.463146 4.870843 5.412785 33 H 3.151286 1.079551 2.875823 4.062033 4.425325 34 H 5.110860 5.455488 4.160087 2.758308 2.217691 35 H 7.347048 6.895390 6.352689 5.385864 3.812645 36 H 5.942567 4.881513 2.756789 2.175435 2.211869 37 H 9.280280 9.329270 7.031053 5.733537 5.866028 38 H 11.216817 10.978809 8.584264 7.387188 7.378837 39 H 13.423964 12.994242 10.615638 9.476130 9.294970 40 H 12.359801 11.379315 9.330366 8.420098 7.827093 41 H 9.896447 8.990627 6.912706 5.949638 5.389549 42 H 4.146554 2.666688 1.086079 2.177712 2.915330 43 H 3.904360 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728002 2.346452 1.338813 0.000000 21 C 2.639111 3.741089 4.073769 3.658353 2.644543 22 C 3.098231 4.146135 4.664301 4.598901 3.857677 23 C 4.748979 5.607438 6.339029 6.638835 6.124103 24 C 4.809736 5.543436 5.970007 6.148271 5.720227 25 C 6.041430 6.588708 6.822896 7.024681 6.759716 26 C 7.159062 7.707309 8.050798 8.348220 8.088510 27 C 8.344816 8.780584 8.989530 9.289115 9.132416 28 C 8.572110 8.888356 8.870276 9.091295 9.043660 29 C 7.673735 7.948148 7.781285 7.900326 7.884798 30 C 6.367170 6.747361 6.681011 6.777013 6.655193 31 C 9.927063 10.166305 10.062663 10.287561 10.315180 32 H 5.548456 6.176945 6.868098 6.524743 5.706272 33 H 5.513178 6.114085 6.002626 4.920010 3.921007 34 H 1.082050 2.112228 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477917 4.394924 4.392596 3.714909 2.709145 37 H 5.579777 6.383580 7.202162 7.607333 7.135661 38 H 7.262929 7.902157 8.425148 8.775527 8.434712 39 H 9.230565 9.676640 9.956421 10.306263 10.140980 40 H 8.130914 8.300563 7.946754 7.990618 8.072710 41 H 5.774384 6.114003 5.892780 5.864480 5.764088 42 H 4.309028 5.251016 5.278469 4.281195 2.974663 43 H 4.676384 5.872927 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721083 3.028429 2.508349 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421903 28 C 7.451625 6.309442 5.209145 4.270242 2.794439 29 C 6.492811 5.521959 4.950445 3.765419 2.422056 30 C 5.133146 4.137122 3.768398 2.486305 1.400057 31 C 8.829809 7.727400 6.620239 5.705447 4.229659 32 H 6.295729 7.319562 9.048610 9.454138 10.879500 33 H 5.003231 6.456389 8.792685 8.603415 9.779698 34 H 2.953768 3.063579 4.300266 4.664173 5.988406 35 H 4.922225 5.323819 6.752783 6.298404 6.962110 36 H 1.085130 2.130202 4.480236 3.914004 4.953069 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288244 4.840333 2.737478 2.738094 2.162735 39 H 8.220310 6.865141 5.070786 4.653168 3.404470 40 H 6.953879 6.157739 5.889763 4.632817 3.404746 41 H 4.484851 3.744493 4.035265 2.679132 2.147664 42 H 2.758845 4.154229 6.486012 6.219167 7.372841 43 H 3.082748 4.119794 6.095440 6.159435 7.451216 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913052 13.228263 13.598805 12.713552 11.341164 33 H 11.051028 12.175641 12.169950 11.034690 9.786591 34 H 6.961533 8.220297 8.621793 7.868354 6.543103 35 H 8.143658 8.961560 8.749724 7.670051 6.702730 36 H 6.254986 7.325198 7.327635 6.258562 4.970905 37 H 2.922602 4.252580 5.282385 5.303572 4.304192 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144501 1.083309 42 H 8.613335 9.735870 9.783606 8.717167 7.449114 43 H 8.517901 9.746564 10.031527 9.150155 7.832301 31 32 33 34 35 31 C 0.000000 32 H 15.006318 0.000000 33 H 13.458704 4.166948 0.000000 34 H 10.008255 5.504259 6.080780 0.000000 35 H 9.851689 7.882517 6.997041 4.191179 0.000000 36 H 8.645758 6.865465 4.864495 3.963293 5.177160 37 H 6.622015 9.745326 9.771025 5.005282 7.556373 38 H 4.582952 11.781795 11.257479 6.905994 8.587839 39 H 2.675669 14.045798 13.147911 9.025622 9.915783 40 H 2.676301 13.175490 11.220931 8.449523 7.757351 41 H 4.595917 10.706293 8.914819 6.106042 5.944789 42 H 11.092433 5.195672 2.573301 4.785176 6.271877 43 H 11.396443 4.810914 3.530603 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591376 2.279773 0.000000 39 H 8.313969 4.705982 2.453820 0.000000 40 H 6.590364 6.321163 4.956552 4.303159 0.000000 41 H 4.194438 4.776254 4.296245 4.955347 2.475365 42 H 2.491822 7.491426 8.824356 10.690014 8.997354 43 H 3.227436 6.971386 8.518664 10.596883 9.608823 41 42 43 41 H 0.000000 42 H 6.657386 0.000000 43 H 7.234788 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258428 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8533837702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8192363438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000005 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2430 2003. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001342 -0.000000289 -0.000000112 2 9 -0.000000182 -0.000001651 0.000000038 3 9 -0.000001216 0.000001115 0.000000127 4 8 0.000001075 0.000000630 -0.000000118 5 1 0.000001223 0.000000799 -0.000000090 6 7 0.000000079 0.000002024 0.000000013 7 7 0.000000861 0.000001477 -0.000000082 8 7 0.000000282 0.000001761 -0.000000048 9 7 0.000000023 -0.000000114 0.000000012 10 7 -0.000001054 -0.000001899 0.000000201 11 6 0.000000674 0.000001607 -0.000000056 12 6 -0.000000231 0.000002123 -0.000000004 13 6 0.000000280 0.000001688 -0.000000068 14 6 0.000000413 0.000000817 -0.000000033 15 6 -0.000000208 0.000000347 0.000000012 16 6 -0.000000047 -0.000000492 -0.000000018 17 6 -0.000000557 -0.000001015 0.000000038 18 6 -0.000001218 -0.000000864 0.000000124 19 6 -0.000001466 -0.000000209 0.000000141 20 6 -0.000001083 0.000000500 0.000000059 21 6 0.000000043 0.000000585 -0.000000018 22 6 0.000000386 0.000000060 -0.000000014 23 6 0.000001189 -0.000000724 -0.000000104 24 6 0.000000514 -0.000000588 -0.000000071 25 6 0.000000184 -0.000000878 -0.000000043 26 6 0.000000623 -0.000001259 -0.000000005 27 6 0.000000345 -0.000001400 0.000000030 28 6 -0.000000481 -0.000001389 0.000000164 29 6 -0.000000960 -0.000001135 0.000000141 30 6 -0.000000600 -0.000000743 0.000000083 31 6 -0.000000646 -0.000001881 -0.000000256 32 1 0.000001047 0.000001450 -0.000000093 33 1 -0.000000693 0.000002368 0.000000059 34 1 0.000000609 -0.000000642 -0.000000041 35 1 -0.000001661 -0.000001350 0.000000154 36 1 -0.000000411 0.000000901 0.000000031 37 1 0.000001653 -0.000001050 -0.000000146 38 1 0.000001273 -0.000001293 -0.000000101 39 1 0.000000732 -0.000001784 -0.000000080 40 1 -0.000001526 -0.000001032 0.000000107 41 1 -0.000000973 -0.000000533 0.000000082 42 1 -0.000000306 0.000001912 0.000000028 43 1 0.000000667 0.000002051 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000889 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 0.000000040 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 102 DE= 5.91D-11 DEPred=-3.22D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00163 0.00263 0.00302 0.00963 0.01081 Eigenvalues --- 0.01211 0.01444 0.01518 0.01590 0.01809 Eigenvalues --- 0.01885 0.01906 0.01992 0.02042 0.02099 Eigenvalues --- 0.02106 0.02140 0.02152 0.02161 0.02193 Eigenvalues --- 0.02205 0.02212 0.02229 0.02266 0.02397 Eigenvalues --- 0.02472 0.02506 0.02554 0.02580 0.02725 Eigenvalues --- 0.02822 0.03453 0.04610 0.05343 0.05411 Eigenvalues --- 0.05728 0.05916 0.06563 0.06845 0.07332 Eigenvalues --- 0.07529 0.08387 0.09065 0.10148 0.12200 Eigenvalues --- 0.13051 0.14885 0.15735 0.15892 0.15961 Eigenvalues --- 0.15999 0.16001 0.16006 0.16044 0.16124 Eigenvalues --- 0.16667 0.17654 0.18925 0.20344 0.21161 Eigenvalues --- 0.21988 0.22261 0.22815 0.23022 0.23893 Eigenvalues --- 0.23994 0.24312 0.24475 0.24701 0.24994 Eigenvalues --- 0.25021 0.25624 0.25942 0.26312 0.27742 Eigenvalues --- 0.29084 0.29920 0.30456 0.31251 0.32324 Eigenvalues --- 0.32631 0.33266 0.34308 0.34738 0.34989 Eigenvalues --- 0.35043 0.35180 0.35244 0.35362 0.35419 Eigenvalues --- 0.35459 0.35472 0.35634 0.35735 0.35805 Eigenvalues --- 0.35997 0.36064 0.36507 0.40528 0.41047 Eigenvalues --- 0.42131 0.42549 0.43642 0.45822 0.46347 Eigenvalues --- 0.46674 0.47868 0.48541 0.48674 0.50047 Eigenvalues --- 0.50387 0.51154 0.52046 0.52653 0.53681 Eigenvalues --- 0.55123 0.56743 0.57363 0.58182 0.61372 Eigenvalues --- 0.64497 0.67414 1.28448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.36134089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62796365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 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R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -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 0.000222 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.691846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726316 5.241530 7.313106 2 9 0 -1.081844 8.017293 3.886935 3 9 0 3.941717 9.708328 4.064344 4 8 0 3.113884 5.632909 4.849562 5 1 0 3.282438 5.418426 3.910362 6 7 0 5.207409 7.486101 0.927539 7 7 0 4.350309 6.048701 2.434497 8 7 0 4.957687 7.084116 3.062190 9 7 0 2.066895 7.504826 8.473767 10 7 0 -0.539600 9.410709 15.374322 11 6 0 4.524167 6.338780 1.157593 12 6 0 5.457646 7.928317 2.149238 13 6 0 4.960715 7.154474 4.513423 14 6 0 3.562380 6.916822 5.053804 15 6 0 2.450039 8.030580 4.955244 16 6 0 1.092113 7.559661 4.616795 17 6 0 0.152624 8.435647 4.211334 18 6 0 0.395126 9.854260 4.354322 19 6 0 1.684811 10.264476 4.333403 20 6 0 2.693116 9.394724 4.472223 21 6 0 3.118997 7.538246 6.306817 22 6 0 2.337719 6.872009 7.368993 23 6 0 1.066207 5.465750 8.879151 24 6 0 1.345627 6.720364 9.345929 25 6 0 0.942365 7.281866 10.649950 26 6 0 0.409223 6.470501 11.659482 27 6 0 0.024330 7.012871 12.874915 28 6 0 0.174976 8.386316 13.099479 29 6 0 0.713135 9.206774 12.102031 30 6 0 1.092422 8.653124 10.889315 31 6 0 -0.220125 8.952827 14.357580 32 1 0 4.145153 5.699431 0.373692 33 1 0 5.983096 8.833354 2.414268 34 1 0 0.855981 6.508028 4.712415 35 1 0 -0.443489 10.491805 4.629455 36 1 0 3.764735 8.310586 6.711812 37 1 0 0.507992 4.673816 9.356486 38 1 0 0.300905 5.402533 11.506722 39 1 0 -0.386167 6.377435 13.651187 40 1 0 0.830462 10.269963 12.278155 41 1 0 1.509552 9.282297 10.112332 42 1 0 5.360210 8.120742 4.807190 43 1 0 5.603744 6.364679 4.909641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227741 0.000000 3 F 5.951029 5.303512 0.000000 4 O 2.854396 4.920984 4.232129 0.000000 5 H 3.745861 5.079530 4.342997 0.978013 0.000000 6 N 7.611280 6.971004 4.047199 4.816579 4.108287 7 N 5.598008 5.957619 4.026937 2.744844 1.927634 8 N 5.648643 6.166601 2.987139 2.949629 2.510055 9 N 2.566250 5.587147 5.273840 4.211309 5.162875 10 N 9.354124 11.584287 12.169075 11.763941 12.726692 11 C 6.849983 6.457095 4.488018 4.014696 3.157005 12 C 6.914274 6.767011 3.022270 4.248984 3.759340 13 C 4.686034 6.135916 2.786073 2.416388 2.488806 14 C 3.358896 4.913394 2.985872 1.375244 1.905523 15 C 3.723183 3.689940 2.415294 2.490118 2.933943 16 C 3.611930 2.338421 3.611401 2.802519 3.143479 17 C 4.722275 1.343193 3.999819 4.126953 4.357746 18 C 5.639482 2.402986 3.561416 5.045465 5.311337 19 C 5.840406 3.592151 2.339940 4.874432 5.120116 20 C 5.123899 4.060813 1.350450 3.804035 4.058809 21 C 2.868290 4.871590 3.227198 2.398735 3.203646 22 C 1.742240 5.012965 4.640929 2.912960 3.868789 23 C 1.714210 6.003892 7.032098 4.523109 5.440844 24 C 2.542487 6.113530 6.600208 4.952434 5.915375 25 C 3.988995 7.097651 7.632433 6.409295 7.373629 26 C 4.704900 8.064015 8.980432 7.375077 8.331332 27 C 6.080142 9.111326 10.011871 8.709531 9.670612 28 C 6.765977 9.305200 9.877739 9.180390 10.144189 29 C 6.299484 8.492621 8.676388 8.434122 9.383834 30 C 4.982977 7.359690 7.470754 7.048874 7.997826 31 C 8.196765 10.547615 11.128450 10.608481 11.571702 32 H 7.363146 6.710951 5.452849 4.593621 3.651202 33 H 7.417547 7.262788 2.766869 4.940231 4.603649 34 H 3.020778 2.591228 4.492625 2.425443 2.778168 35 H 6.282947 2.661210 4.490347 6.025962 6.335519 36 H 3.733070 5.617409 2.999016 3.325889 4.055283 37 H 2.445815 6.604726 8.071154 5.293665 6.157293 38 H 4.432170 8.173745 9.337257 7.230747 8.160543 39 H 6.776735 9.925408 11.033268 9.501226 10.452849 40 H 7.123159 8.896292 8.801251 9.049877 9.978454 41 H 4.920412 6.860841 6.532617 6.602172 7.519113 42 H 5.270167 6.508274 2.254856 3.352176 3.524761 43 H 4.698144 6.962339 3.828428 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618690 6.149703 0.000000 10 N 15.666582 14.235638 13.682902 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401100 12 C 1.323149 2.200119 1.340192 7.188616 14.596825 13 C 3.609627 2.432543 1.452941 4.917444 12.381566 14 C 4.478422 2.869710 2.437498 3.778673 11.382390 15 C 4.911411 3.727337 3.281425 3.578159 10.927025 16 C 5.527358 4.202531 4.193520 3.978623 11.036905 17 C 6.102115 5.145408 5.122090 4.764367 11.226853 18 C 6.364675 5.814764 5.491837 5.028367 11.068462 19 C 5.632760 5.336993 4.737341 4.990418 11.295080 20 C 4.746503 4.253761 3.529218 4.469476 11.371301 21 C 5.770686 4.327787 3.756943 2.409089 9.955456 22 C 7.078458 5.392365 5.045570 1.301664 8.877458 23 C 9.190185 7.256633 7.183298 2.307281 7.767147 24 C 9.293492 7.566183 7.257042 1.377053 6.865389 25 C 10.618738 8.979334 8.586968 2.459685 5.389609 26 C 11.799518 10.040439 9.745690 3.737176 4.831680 27 C 13.031809 11.342224 10.983290 4.876904 3.509228 28 C 13.201966 11.689298 11.194518 5.074800 2.595171 29 C 12.166696 10.801096 10.209830 4.230082 3.509818 30 C 10.841220 9.427661 8.869382 2.846587 4.832466 31 C 14.559375 13.095141 12.565335 6.476605 1.159951 32 H 2.151121 2.100238 3.131388 8.555105 16.147427 33 H 2.151080 3.228110 2.128638 7.336154 14.520397 34 H 5.849516 4.196454 4.458600 4.075253 11.137750 35 H 7.393990 6.894890 6.575817 5.477481 10.799546 36 H 6.018214 4.873853 4.030770 2.576120 9.735330 37 H 10.051895 8.035398 8.076353 3.350222 7.729810 38 H 11.846271 9.955926 9.788946 4.091109 5.632962 39 H 13.943044 12.180165 11.882047 5.839025 3.491917 40 H 12.479745 11.274129 10.588561 4.862933 3.493084 41 H 10.062848 8.802000 8.150224 2.480913 5.648367 42 H 3.934185 3.308009 2.069213 4.966796 12.171116 43 H 4.155937 2.792361 2.085199 5.149003 12.511136 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612708 1.517837 0.000000 15 C 4.646112 4.114587 2.695601 1.577173 0.000000 16 C 5.023507 5.028183 3.891137 2.589679 1.476576 17 C 5.729972 5.714270 4.985018 3.826620 2.448591 18 C 6.294971 5.848141 5.306483 4.375993 2.812398 19 C 5.792996 4.945958 4.520627 3.905257 2.441834 20 C 4.866036 3.897336 3.187855 2.689582 1.467407 21 C 5.470624 4.786115 2.599128 1.467242 1.586395 22 C 6.606541 6.172161 3.887695 2.619523 2.679755 23 C 8.505417 8.404802 6.089217 4.792679 4.887780 24 C 8.791903 8.376168 6.050654 4.834762 4.713226 25 C 10.189385 9.647163 7.336233 6.189878 5.938293 26 C 11.280061 10.865382 8.500003 7.333252 7.179525 27 C 12.569748 12.058155 9.710947 8.584684 8.345117 28 C 12.873093 12.166517 9.906618 8.852503 8.463511 29 C 11.938596 11.099681 8.935370 7.939747 7.448277 30 C 10.575418 9.796401 7.606683 6.570283 6.119140 31 C 14.268188 13.502974 11.268655 10.247580 9.817547 32 H 1.080240 3.137377 4.463146 4.870844 5.412790 33 H 3.151287 1.079552 2.875823 4.062033 4.425325 34 H 5.110870 5.455494 4.160088 2.758307 2.217691 35 H 7.347043 6.895385 6.352689 5.385866 3.812646 36 H 5.942567 4.881512 2.756787 2.175435 2.211869 37 H 9.280280 9.329269 7.031049 5.733535 5.866032 38 H 11.216816 10.978800 8.584250 7.387181 7.378839 39 H 13.423963 12.994238 10.615633 9.476126 9.294965 40 H 12.359796 11.379327 9.330397 8.420105 7.827061 41 H 9.896442 8.990638 6.912737 5.949646 5.389515 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904360 3.175868 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728002 2.346451 1.338813 0.000000 21 C 2.639109 3.741089 4.073774 3.658358 2.644545 22 C 3.098225 4.146133 4.664304 4.598906 3.857677 23 C 4.748980 5.607445 6.339042 6.638846 6.124107 24 C 4.809719 5.543421 5.969999 6.148267 5.720221 25 C 6.041404 6.588678 6.822874 7.024668 6.759705 26 C 7.159054 7.707305 8.050800 8.348222 8.088507 27 C 8.344800 8.780569 8.989521 9.289110 9.132408 28 C 8.572073 8.888310 8.870237 9.091270 9.043643 29 C 7.673680 7.948076 7.781218 7.900283 7.884772 30 C 6.367116 6.747292 6.680949 6.776973 6.655168 31 C 9.927022 10.166254 10.062618 10.287532 10.315160 32 H 5.548462 6.176946 6.868095 6.524740 5.706273 33 H 5.513179 6.114085 6.002622 4.920005 3.921005 34 H 1.082050 2.112228 3.396746 3.865425 3.430127 35 H 3.309940 2.181275 1.088777 2.160784 3.326650 36 H 3.477916 4.394927 4.392602 3.714917 2.709148 37 H 5.579781 6.383591 7.202179 7.607348 7.135668 38 H 7.262940 7.902180 8.425175 8.775545 8.434716 39 H 9.230559 9.676640 9.956427 10.306267 10.140977 40 H 8.130845 8.300469 7.946663 7.990559 8.072676 41 H 5.774311 6.113906 5.892687 5.864419 5.764052 42 H 4.309027 5.251015 5.278468 4.281195 2.974663 43 H 4.676383 5.872926 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588826 2.539556 1.475932 0.000000 26 C 6.093766 4.721081 3.028431 2.508349 1.400610 27 C 7.279622 5.973842 4.409674 3.779568 2.421903 28 C 7.451627 6.309442 5.209143 4.270241 2.794439 29 C 6.492816 5.521961 4.950442 3.765419 2.422056 30 C 5.133152 4.137125 3.768395 2.486305 1.400057 31 C 8.829810 7.727400 6.620237 5.705446 4.229658 32 H 6.295730 7.319563 9.048611 9.454136 10.879496 33 H 5.003230 6.456388 8.792683 8.603416 9.779701 34 H 2.953763 3.063567 4.300259 4.664149 5.988373 35 H 4.922231 5.323825 6.752801 6.298399 6.962088 36 H 1.085130 2.130203 4.480235 3.914008 4.953076 37 H 4.931813 3.482826 1.080097 2.211357 2.943408 38 H 6.288237 4.840327 2.737483 2.738092 2.162735 39 H 8.220306 6.865138 5.070788 4.653167 3.404470 40 H 6.953887 6.157742 5.889760 4.632817 3.404746 41 H 4.484861 3.744497 4.035260 2.679132 2.147663 42 H 2.758843 4.154229 6.486009 6.219170 7.372850 43 H 3.082747 4.119795 6.095435 6.159441 7.451230 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720411 32 H 11.913051 13.228261 13.598798 12.713542 11.341155 33 H 11.051024 12.175639 12.169957 11.034704 9.786603 34 H 6.961519 8.220275 8.621750 7.868294 6.543045 35 H 8.143665 8.961554 8.749680 7.669973 6.702658 36 H 6.254983 7.325198 7.327646 6.258584 4.970927 37 H 2.922606 4.252582 5.282381 5.303565 4.304185 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871439 3.392185 2.144501 1.083309 42 H 8.613331 9.735871 9.783621 8.717194 7.449140 43 H 8.517898 9.746569 10.031549 9.150193 7.832337 31 32 33 34 35 31 C 0.000000 32 H 15.006310 0.000000 33 H 13.458712 4.166948 0.000000 34 H 10.008209 5.504271 6.080784 0.000000 35 H 9.851637 7.882512 6.997036 4.191178 0.000000 36 H 8.645770 6.865466 4.864494 3.963289 5.177169 37 H 6.622011 9.745327 9.771024 5.005279 7.556396 38 H 4.582952 11.781797 11.257466 6.906000 8.587876 39 H 2.675668 14.045798 13.147905 9.025610 9.915794 40 H 2.676301 13.175476 11.220952 8.449451 7.757241 41 H 4.595917 10.706281 8.914839 6.105967 5.944680 42 H 11.092450 5.195672 2.573301 4.785176 6.271878 43 H 11.396469 4.810913 3.530603 4.754020 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591361 2.279787 0.000000 39 H 8.313963 4.705986 2.453821 0.000000 40 H 6.590394 6.321154 4.956552 4.303159 0.000000 41 H 4.194474 4.776245 4.296245 4.955347 2.475365 42 H 2.491820 7.491422 8.824338 10.690007 8.997393 43 H 3.227434 6.971379 8.518644 10.596878 9.608874 41 42 43 41 H 0.000000 42 H 6.657426 0.000000 43 H 7.234840 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258436 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8538929355 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8197454960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000012 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2424 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3331 324. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001380 -0.000000156 -0.000000097 2 9 -0.000000414 -0.000001704 -0.000000013 3 9 -0.000001095 0.000001151 0.000000072 4 8 0.000000990 0.000000581 -0.000000024 5 1 0.000001214 0.000000778 -0.000000170 6 7 -0.000000024 0.000001990 0.000000005 7 7 0.000000757 0.000001357 -0.000000011 8 7 0.000000348 0.000001730 -0.000000061 9 7 0.000000177 -0.000000145 -0.000000024 10 7 -0.000000977 -0.000001980 0.000000042 11 6 0.000000856 0.000001745 -0.000000144 12 6 -0.000000218 0.000002159 -0.000000050 13 6 0.000000162 0.000001618 0.000000068 14 6 0.000000678 0.000001427 -0.000000013 15 6 -0.000000556 -0.000000256 0.000000012 16 6 0.000000142 -0.000000507 -0.000000012 17 6 -0.000000182 -0.000000865 0.000000099 18 6 -0.000001458 -0.000000895 0.000000093 19 6 -0.000001732 0.000000052 0.000000171 20 6 -0.000000801 0.000000233 0.000000173 21 6 -0.000000168 0.000000514 -0.000000013 22 6 0.000000455 0.000000107 -0.000000106 23 6 0.000001022 -0.000000812 -0.000000068 24 6 0.000000559 -0.000000574 -0.000000058 25 6 0.000000149 -0.000000953 0.000000027 26 6 0.000000584 -0.000001284 0.000000015 27 6 0.000000310 -0.000001700 -0.000000147 28 6 -0.000000415 -0.000001352 0.000000051 29 6 -0.000000823 -0.000001048 0.000000029 30 6 -0.000000568 -0.000000669 0.000000068 31 6 -0.000000816 -0.000001661 0.000000191 32 1 0.000001066 0.000001451 -0.000000056 33 1 -0.000000718 0.000002362 0.000000033 34 1 0.000000626 -0.000000518 -0.000000061 35 1 -0.000001576 -0.000001388 0.000000134 36 1 -0.000000421 0.000000909 -0.000000014 37 1 0.000001645 -0.000001065 -0.000000144 38 1 0.000001184 -0.000001240 -0.000000125 39 1 0.000000640 -0.000001788 -0.000000065 40 1 -0.000001443 -0.000001022 0.000000150 41 1 -0.000000908 -0.000000539 0.000000121 42 1 -0.000000287 0.000001891 0.000000009 43 1 0.000000657 0.000002067 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002362 RMS 0.000000891 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 0.000000081 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 103 DE= -3.32D-11 DEPred=-1.69D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00119 0.00190 0.00284 0.01003 0.01082 Eigenvalues --- 0.01224 0.01472 0.01511 0.01592 0.01809 Eigenvalues --- 0.01885 0.01906 0.02001 0.02044 0.02099 Eigenvalues --- 0.02109 0.02151 0.02159 0.02176 0.02195 Eigenvalues --- 0.02206 0.02212 0.02234 0.02271 0.02406 Eigenvalues --- 0.02465 0.02503 0.02545 0.02589 0.02732 Eigenvalues --- 0.02823 0.03451 0.05078 0.05332 0.05438 Eigenvalues --- 0.05731 0.06004 0.06571 0.06945 0.07365 Eigenvalues --- 0.07626 0.08389 0.09125 0.10108 0.12189 Eigenvalues --- 0.13057 0.15196 0.15798 0.15928 0.15966 Eigenvalues --- 0.16000 0.16006 0.16016 0.16044 0.16125 Eigenvalues --- 0.16684 0.17713 0.18959 0.20304 0.21139 Eigenvalues --- 0.22006 0.22432 0.22837 0.23024 0.23898 Eigenvalues --- 0.24005 0.24315 0.24588 0.24726 0.25010 Eigenvalues --- 0.25030 0.25614 0.25971 0.26402 0.27818 Eigenvalues --- 0.29050 0.30232 0.30660 0.31199 0.32321 Eigenvalues --- 0.32554 0.33268 0.34396 0.34765 0.34995 Eigenvalues --- 0.35095 0.35180 0.35256 0.35365 0.35420 Eigenvalues --- 0.35469 0.35485 0.35632 0.35724 0.35810 Eigenvalues --- 0.35996 0.36068 0.36553 0.40550 0.41646 Eigenvalues --- 0.42165 0.42549 0.43938 0.45829 0.46671 Eigenvalues --- 0.46764 0.47887 0.48636 0.49031 0.50069 Eigenvalues --- 0.50945 0.51368 0.52147 0.52668 0.53629 Eigenvalues --- 0.55168 0.56797 0.57295 0.58406 0.61352 Eigenvalues --- 0.64506 0.67538 1.28522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.47402705D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31726 0.68274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 -0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 -0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 0.00000 2.73307 R29 2.55777 0.00000 -0.00000 0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 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-0.00000 0.00000 -0.00163 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.564245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726293 5.241541 7.313098 2 9 0 -1.081848 8.017264 3.886905 3 9 0 3.941699 9.708333 4.064335 4 8 0 3.113892 5.632911 4.849568 5 1 0 3.282452 5.418425 3.910370 6 7 0 5.207421 7.486102 0.927547 7 7 0 4.350327 6.048701 2.434508 8 7 0 4.957695 7.084123 3.062199 9 7 0 2.066889 7.504830 8.473768 10 7 0 -0.539563 9.410701 15.374342 11 6 0 4.524188 6.338776 1.157603 12 6 0 5.457650 7.928325 2.149246 13 6 0 4.960714 7.154488 4.513432 14 6 0 3.562378 6.916830 5.053806 15 6 0 2.450029 8.030577 4.955234 16 6 0 1.092108 7.559647 4.616777 17 6 0 0.152615 8.435627 4.211311 18 6 0 0.395107 9.854242 4.354299 19 6 0 1.684789 10.264467 4.333386 20 6 0 2.693100 9.394721 4.472211 21 6 0 3.118983 7.538255 6.306814 22 6 0 2.337707 6.872017 7.368990 23 6 0 1.066188 5.465759 8.879145 24 6 0 1.345618 6.720369 9.345928 25 6 0 0.942365 7.281868 10.649953 26 6 0 0.409192 6.470508 11.659473 27 6 0 0.024308 7.012875 12.874910 28 6 0 0.174995 8.386312 13.099491 29 6 0 0.713184 9.206766 12.102055 30 6 0 1.092461 8.653119 10.889335 31 6 0 -0.220096 8.952821 14.357596 32 1 0 4.145182 5.699422 0.373703 33 1 0 5.983092 8.833367 2.414274 34 1 0 0.855983 6.508014 4.712396 35 1 0 -0.443514 10.491781 4.629428 36 1 0 3.764712 8.310602 6.711809 37 1 0 0.507971 4.673826 9.356477 38 1 0 0.300841 5.402545 11.506699 39 1 0 -0.386213 6.377443 13.651172 40 1 0 0.830542 10.269949 12.278192 41 1 0 1.509614 9.282289 10.112362 42 1 0 5.360201 8.120760 4.807196 43 1 0 5.603746 6.364699 4.909657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227724 0.000000 3 F 5.951026 5.303510 0.000000 4 O 2.854397 4.920985 4.232129 0.000000 5 H 3.745861 5.079530 4.342997 0.978013 0.000000 6 N 7.611279 6.971000 4.047198 4.816579 4.108288 7 N 5.598009 5.957619 4.026937 2.744844 1.927635 8 N 5.648646 6.166601 2.987139 2.949629 2.510056 9 N 2.566249 5.587168 5.273844 4.211308 5.162874 10 N 9.354125 11.584341 12.169081 11.763940 12.726693 11 C 6.849982 6.457093 4.488018 4.014696 3.157005 12 C 6.914275 6.767008 3.022268 4.248984 3.759341 13 C 4.686040 6.135917 2.786073 2.416388 2.488807 14 C 3.358898 4.913395 2.985872 1.375245 1.905523 15 C 3.723176 3.689940 2.415294 2.490117 2.933940 16 C 3.611918 2.338421 3.611400 2.802519 3.143477 17 C 4.722259 1.343193 3.999817 4.126954 4.357745 18 C 5.639464 2.402986 3.561416 5.045465 5.311337 19 C 5.840392 3.592150 2.339940 4.874432 5.120116 20 C 5.123891 4.060813 1.350450 3.804035 4.058809 21 C 2.868290 4.871590 3.227199 2.398735 3.203645 22 C 1.742240 5.012970 4.640930 2.912959 3.868788 23 C 1.714210 6.003890 7.032097 4.523109 5.440844 24 C 2.542487 6.113547 6.600210 4.952434 5.915375 25 C 3.988995 7.097681 7.632437 6.409294 7.373629 26 C 4.704900 8.064023 8.980436 7.375077 8.331331 27 C 6.080142 9.111345 10.011876 8.709531 9.670612 28 C 6.765978 9.305246 9.877745 9.180390 10.144189 29 C 6.299485 8.492688 8.676394 8.434121 9.383835 30 C 4.982978 7.359753 7.470760 7.048873 7.997827 31 C 8.196766 10.547666 11.128457 10.608481 11.571703 32 H 7.363144 6.710948 5.452848 4.593621 3.651203 33 H 7.417549 7.262785 2.766867 4.940231 4.603650 34 H 3.020769 2.591228 4.492624 2.425443 2.778164 35 H 6.282926 2.661211 4.490347 6.025962 6.335519 36 H 3.733073 5.617409 2.999016 3.325889 4.055283 37 H 2.445814 6.604720 8.071153 5.293666 6.157292 38 H 4.432169 8.173729 9.337261 7.230748 8.160543 39 H 6.776735 9.925414 11.033272 9.501226 10.452848 40 H 7.123160 8.896377 8.801259 9.049876 9.978456 41 H 4.920414 6.860924 6.532624 6.602171 7.519115 42 H 5.270173 6.508275 2.254857 3.352176 3.524762 43 H 4.698154 6.962339 3.828428 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618690 6.149701 0.000000 10 N 15.666582 14.235638 13.682897 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401102 12 C 1.323149 2.200119 1.340192 7.188615 14.596820 13 C 3.609627 2.432543 1.452941 4.917440 12.381555 14 C 4.478421 2.869710 2.437498 3.778673 11.382389 15 C 4.911408 3.727336 3.281424 3.578167 10.927040 16 C 5.527353 4.202529 4.193518 3.978640 11.036936 17 C 6.102112 5.145408 5.122090 4.764385 11.226894 18 C 6.364675 5.814767 5.491838 5.028380 11.068499 19 C 5.632761 5.336995 4.737343 4.990426 11.295103 20 C 4.746502 4.253762 3.529219 4.469483 11.371316 21 C 5.770685 4.327787 3.756943 2.409088 9.955454 22 C 7.078457 5.392366 5.045570 1.301664 8.877458 23 C 9.190185 7.256634 7.183299 2.307281 7.767148 24 C 9.293492 7.566184 7.257042 1.377053 6.865389 25 C 10.618738 8.979335 8.586966 2.459685 5.389609 26 C 11.799520 10.040440 9.745692 3.737178 4.831680 27 C 13.031810 11.342225 10.983290 4.876906 3.509229 28 C 13.201966 11.689298 11.194514 5.074800 2.595171 29 C 12.166696 10.801095 10.209823 4.230080 3.509818 30 C 10.841220 9.427661 8.869376 2.846584 4.832465 31 C 14.559376 13.095141 12.565331 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555107 16.147433 33 H 2.151080 3.228111 2.128638 7.336151 14.520389 34 H 5.849508 4.196448 4.458597 4.075274 11.137784 35 H 7.393991 6.894893 6.575819 5.477494 10.799589 36 H 6.018214 4.873854 4.030771 2.576115 9.735321 37 H 10.051895 8.035399 8.076355 3.350222 7.729813 38 H 11.846274 9.955928 9.788951 4.091113 5.632962 39 H 13.943045 12.180166 11.882049 5.839027 3.491918 40 H 12.479745 11.274127 10.588551 4.862930 3.493084 41 H 10.062847 8.801999 8.150214 2.480908 5.648367 42 H 3.934185 3.308009 2.069213 4.966791 12.171102 43 H 4.155938 2.792361 2.085199 5.148994 12.511115 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612707 1.517837 0.000000 15 C 4.646109 4.114585 2.695600 1.577172 0.000000 16 C 5.023503 5.028179 3.891137 2.589680 1.476576 17 C 5.729970 5.714268 4.985018 3.826620 2.448591 18 C 6.294973 5.848142 5.306483 4.375992 2.812398 19 C 5.792999 4.945959 4.520627 3.905256 2.441833 20 C 4.866036 3.897335 3.187855 2.689581 1.467407 21 C 5.470624 4.786114 2.599129 1.467242 1.586395 22 C 6.606540 6.172160 3.887694 2.619524 2.679757 23 C 8.505418 8.404803 6.089219 4.792680 4.887779 24 C 8.791904 8.376168 6.050652 4.834762 4.713232 25 C 10.189386 9.647162 7.336228 6.189877 5.938303 26 C 11.280062 10.865384 8.500004 7.333254 7.179530 27 C 12.569749 12.058155 9.710945 8.584685 8.345124 28 C 12.873095 12.166514 9.906609 8.852502 8.463524 29 C 11.938599 11.099675 8.935354 7.939744 7.448295 30 C 10.575421 9.796395 7.606669 6.570280 6.119158 31 C 14.268191 13.502970 11.268644 10.247579 9.817561 32 H 1.080240 3.137377 4.463146 4.870843 5.412787 33 H 3.151287 1.079551 2.875823 4.062032 4.425323 34 H 5.110863 5.455488 4.160087 2.758308 2.217691 35 H 7.347046 6.895386 6.352689 5.385865 3.812645 36 H 5.942567 4.881512 2.756788 2.175434 2.211869 37 H 9.280280 9.329269 7.031051 5.733537 5.866030 38 H 11.216817 10.978806 8.584259 7.387185 7.378838 39 H 13.423963 12.994240 10.615635 9.476128 9.294969 40 H 12.359800 11.379318 9.330376 8.420100 7.827084 41 H 9.896446 8.990630 6.912716 5.949641 5.389539 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904360 3.175869 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639111 3.741089 4.073771 3.658355 2.644544 22 C 3.098230 4.146136 4.664303 4.598903 3.857677 23 C 4.748981 5.607442 6.339035 6.638839 6.124104 24 C 4.809732 5.543434 5.970007 6.148271 5.720225 25 C 6.041424 6.588701 6.822892 7.024678 6.759713 26 C 7.159062 7.707311 8.050802 8.348222 8.088510 27 C 8.344813 8.780583 8.989530 9.289115 9.132414 28 C 8.572101 8.888345 8.870267 9.091289 9.043655 29 C 7.673720 7.948128 7.781267 7.900314 7.884790 30 C 6.367155 6.747342 6.680995 6.777002 6.655186 31 C 9.927052 10.166292 10.062652 10.287554 10.315174 32 H 5.548457 6.176944 6.868096 6.524743 5.706273 33 H 5.513176 6.114082 6.002622 4.920005 3.921004 34 H 1.082050 2.112228 3.396747 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477917 4.394925 4.392598 3.714911 2.709145 37 H 5.579779 6.383585 7.202169 7.607339 7.135664 38 H 7.262935 7.902167 8.425160 8.775535 8.434714 39 H 9.230565 9.676644 9.956427 10.306267 10.140979 40 H 8.130894 8.300536 7.946728 7.990601 8.072700 41 H 5.774362 6.113975 5.892753 5.864463 5.764077 42 H 4.309028 5.251016 5.278469 4.281195 2.974663 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093768 4.721082 3.028430 2.508349 1.400610 27 C 7.279623 5.973843 4.409673 3.779568 2.421903 28 C 7.451626 6.309442 5.209144 4.270242 2.794439 29 C 6.492813 5.521959 4.950444 3.765419 2.422056 30 C 5.133148 4.137123 3.768397 2.486305 1.400057 31 C 8.829809 7.727400 6.620238 5.705446 4.229658 32 H 6.295729 7.319562 9.048610 9.454137 10.879499 33 H 5.003229 6.456388 8.792684 8.603415 9.779698 34 H 2.953766 3.063576 4.300265 4.664167 5.988397 35 H 4.922227 5.323822 6.752791 6.298405 6.962106 36 H 1.085130 2.130202 4.480235 3.914005 4.953071 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288242 4.840331 2.737479 2.738093 2.162735 39 H 8.220309 6.865140 5.070787 4.653167 3.404470 40 H 6.953881 6.157740 5.889762 4.632817 3.404746 41 H 4.484854 3.744495 4.035264 2.679132 2.147664 42 H 2.758844 4.154229 6.486011 6.219168 7.372844 43 H 3.082748 4.119794 6.095438 6.159436 7.451220 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720411 32 H 11.913052 13.228263 13.598803 12.713549 11.341162 33 H 11.051026 12.175639 12.169951 11.034694 9.786594 34 H 6.961531 8.220292 8.621782 7.868337 6.543086 35 H 8.143665 8.961563 8.749715 7.670031 6.702711 36 H 6.254985 7.325198 7.327638 6.258569 4.970912 37 H 2.922603 4.252581 5.282384 5.303570 4.304190 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613333 9.735870 9.783611 8.717175 7.449122 43 H 8.517899 9.746564 10.031533 9.150166 7.832312 31 32 33 34 35 31 C 0.000000 32 H 15.006316 0.000000 33 H 13.458705 4.166948 0.000000 34 H 10.008242 5.504262 6.080779 0.000000 35 H 9.851678 7.882515 6.997036 4.191179 0.000000 36 H 8.645762 6.865465 4.864494 3.963292 5.177164 37 H 6.622013 9.745326 9.771024 5.005282 7.556382 38 H 4.582952 11.781795 11.257474 6.905998 8.587854 39 H 2.675669 14.045798 13.147908 9.025620 9.915792 40 H 2.676301 13.175486 11.220937 8.449502 7.757321 41 H 4.595917 10.706290 8.914825 6.106020 5.944758 42 H 11.092438 5.195672 2.573301 4.785176 6.271878 43 H 11.396450 4.810913 3.530604 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591371 2.279778 0.000000 39 H 8.313967 4.705983 2.453820 0.000000 40 H 6.590373 6.321160 4.956552 4.303159 0.000000 41 H 4.194449 4.776252 4.296245 4.955347 2.475365 42 H 2.491822 7.491425 8.824350 10.690011 8.997367 43 H 3.227435 6.971383 8.518657 10.596880 9.608838 41 42 43 41 H 0.000000 42 H 6.657399 0.000000 43 H 7.234804 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258430 0.0643666 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8535041345 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8193567048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000006 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3452 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2032 763. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001361 -0.000000291 -0.000000105 2 9 -0.000000200 -0.000001653 0.000000058 3 9 -0.000001257 0.000001114 0.000000118 4 8 0.000001061 0.000000577 -0.000000120 5 1 0.000001205 0.000000803 -0.000000088 6 7 0.000000028 0.000002037 -0.000000036 7 7 0.000000858 0.000001494 -0.000000059 8 7 0.000000288 0.000001724 -0.000000047 9 7 -0.000000029 -0.000000103 0.000000067 10 7 -0.000000995 -0.000002009 -0.000000057 11 6 0.000000678 0.000001634 -0.000000061 12 6 -0.000000186 0.000002081 0.000000055 13 6 0.000000282 0.000001692 -0.000000061 14 6 0.000000465 0.000000940 -0.000000071 15 6 -0.000000230 0.000000281 -0.000000014 16 6 0.000000035 -0.000000526 0.000000004 17 6 -0.000000621 -0.000000986 0.000000024 18 6 -0.000001247 -0.000000876 0.000000124 19 6 -0.000001399 -0.000000170 0.000000161 20 6 -0.000001039 0.000000496 0.000000040 21 6 -0.000000006 0.000000570 0.000000014 22 6 0.000000416 0.000000026 -0.000000056 23 6 0.000001209 -0.000000678 -0.000000075 24 6 0.000000494 -0.000000597 -0.000000034 25 6 0.000000184 -0.000000887 -0.000000004 26 6 0.000000739 -0.000001218 -0.000000110 27 6 0.000000371 -0.000001789 -0.000000074 28 6 -0.000000402 -0.000001513 -0.000000134 29 6 -0.000000869 -0.000000930 -0.000000166 30 6 -0.000000643 -0.000000862 0.000000001 31 6 -0.000000911 -0.000001484 0.000000620 32 1 0.000001039 0.000001454 -0.000000103 33 1 -0.000000694 0.000002378 0.000000049 34 1 0.000000599 -0.000000653 -0.000000038 35 1 -0.000001668 -0.000001342 0.000000150 36 1 -0.000000396 0.000000926 0.000000034 37 1 0.000001663 -0.000001046 -0.000000155 38 1 0.000001308 -0.000001270 -0.000000066 39 1 0.000000735 -0.000001788 0.000000011 40 1 -0.000001582 -0.000000975 0.000000144 41 1 -0.000001014 -0.000000524 0.000000092 42 1 -0.000000303 0.000001903 0.000000027 43 1 0.000000675 0.000002042 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000101 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 104 DE= 4.05D-11 DEPred=-4.56D-11 R=-8.87D-01 Trust test=-8.87D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00167 0.00257 0.00449 0.00920 0.01077 Eigenvalues --- 0.01210 0.01370 0.01512 0.01593 0.01810 Eigenvalues --- 0.01884 0.01904 0.01967 0.02042 0.02098 Eigenvalues --- 0.02107 0.02123 0.02152 0.02161 0.02193 Eigenvalues --- 0.02205 0.02212 0.02230 0.02269 0.02389 Eigenvalues --- 0.02472 0.02509 0.02560 0.02568 0.02729 Eigenvalues --- 0.02775 0.03461 0.04519 0.05312 0.05426 Eigenvalues --- 0.05709 0.05908 0.06558 0.06761 0.07310 Eigenvalues --- 0.07486 0.08438 0.09037 0.10095 0.12187 Eigenvalues --- 0.13038 0.14752 0.15713 0.15883 0.15961 Eigenvalues --- 0.15996 0.16000 0.16006 0.16044 0.16126 Eigenvalues --- 0.16632 0.17629 0.18893 0.20319 0.21152 Eigenvalues --- 0.21977 0.22189 0.22851 0.23042 0.23897 Eigenvalues --- 0.23990 0.24321 0.24390 0.24700 0.24985 Eigenvalues --- 0.25019 0.25627 0.25936 0.26281 0.27746 Eigenvalues --- 0.29037 0.29766 0.30439 0.31242 0.32402 Eigenvalues --- 0.32597 0.33253 0.34255 0.34710 0.34996 Eigenvalues --- 0.35032 0.35183 0.35242 0.35365 0.35421 Eigenvalues --- 0.35455 0.35473 0.35647 0.35730 0.35804 Eigenvalues --- 0.35997 0.36064 0.36550 0.40346 0.41454 Eigenvalues --- 0.42105 0.42548 0.43511 0.45825 0.46287 Eigenvalues --- 0.46672 0.47840 0.48373 0.48703 0.50023 Eigenvalues --- 0.50325 0.51107 0.52006 0.52654 0.53658 Eigenvalues --- 0.55239 0.56725 0.57323 0.58199 0.61319 Eigenvalues --- 0.64492 0.67514 1.28363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.53843101D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42411 0.57589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 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0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.635601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726308 5.241534 7.313103 2 9 0 -1.081846 8.017282 3.886926 3 9 0 3.941710 9.708330 4.064342 4 8 0 3.113888 5.632909 4.849564 5 1 0 3.282444 5.418425 3.910365 6 7 0 5.207410 7.486103 0.927541 7 7 0 4.350317 6.048700 2.434501 8 7 0 4.957690 7.084119 3.062193 9 7 0 2.066895 7.504827 8.473768 10 7 0 -0.539590 9.410708 15.374328 11 6 0 4.524174 6.338779 1.157596 12 6 0 5.457645 7.928321 2.149240 13 6 0 4.960715 7.154479 4.513426 14 6 0 3.562380 6.916825 5.053805 15 6 0 2.450036 8.030578 4.955240 16 6 0 1.092112 7.559655 4.616788 17 6 0 0.152621 8.435639 4.211327 18 6 0 0.395119 9.854253 4.354317 19 6 0 1.684803 10.264473 4.333400 20 6 0 2.693111 9.394722 4.472220 21 6 0 3.118993 7.538249 6.306816 22 6 0 2.337716 6.872011 7.368992 23 6 0 1.066200 5.465753 8.879148 24 6 0 1.345625 6.720366 9.345929 25 6 0 0.942366 7.281867 10.649951 26 6 0 0.409211 6.470504 11.659478 27 6 0 0.024320 7.012873 12.874912 28 6 0 0.174982 8.386315 13.099483 29 6 0 0.713154 9.206771 12.102039 30 6 0 1.092439 8.653122 10.889322 31 6 0 -0.220117 8.952826 14.357584 32 1 0 4.145162 5.699428 0.373695 33 1 0 5.983092 8.833361 2.414269 34 1 0 0.855983 6.508022 4.712407 35 1 0 -0.443498 10.491794 4.629449 36 1 0 3.764727 8.310591 6.711811 37 1 0 0.507983 4.673821 9.356482 38 1 0 0.300879 5.402538 11.506712 39 1 0 -0.386188 6.377439 13.651180 40 1 0 0.830493 10.269958 12.278168 41 1 0 1.509578 9.282294 10.112344 42 1 0 5.360207 8.120748 4.807191 43 1 0 5.603746 6.364686 4.909646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227733 0.000000 3 F 5.951027 5.303511 0.000000 4 O 2.854396 4.920985 4.232129 0.000000 5 H 3.745861 5.079531 4.342997 0.978013 0.000000 6 N 7.611279 6.971000 4.047198 4.816578 4.108287 7 N 5.598009 5.957620 4.026938 2.744844 1.927634 8 N 5.648645 6.166601 2.987140 2.949629 2.510056 9 N 2.566250 5.587155 5.273841 4.211309 5.162874 10 N 9.354125 11.584303 12.169076 11.763941 12.726692 11 C 6.849983 6.457094 4.488018 4.014696 3.157005 12 C 6.914274 6.767008 3.022268 4.248983 3.759340 13 C 4.686037 6.135917 2.786073 2.416388 2.488806 14 C 3.358897 4.913395 2.985872 1.375245 1.905523 15 C 3.723180 3.689940 2.415294 2.490117 2.933941 16 C 3.611925 2.338421 3.611401 2.802519 3.143478 17 C 4.722268 1.343193 3.999818 4.126953 4.357746 18 C 5.639473 2.402986 3.561416 5.045465 5.311338 19 C 5.840399 3.592151 2.339940 4.874432 5.120116 20 C 5.123895 4.060813 1.350450 3.804034 4.058809 21 C 2.868290 4.871590 3.227198 2.398735 3.203646 22 C 1.742240 5.012967 4.640929 2.912959 3.868788 23 C 1.714210 6.003889 7.032097 4.523109 5.440844 24 C 2.542487 6.113536 6.600208 4.952434 5.915375 25 C 3.988995 7.097660 7.632434 6.409295 7.373629 26 C 4.704900 8.064015 8.980433 7.375077 8.331332 27 C 6.080141 9.111330 10.011872 8.709531 9.670612 28 C 6.765977 9.305214 9.877740 9.180390 10.144189 29 C 6.299484 8.492644 8.676389 8.434122 9.383834 30 C 4.982977 7.359712 7.470755 7.048873 7.997826 31 C 8.196766 10.547630 11.128452 10.608481 11.571703 32 H 7.363145 6.710950 5.452848 4.593621 3.651202 33 H 7.417547 7.262785 2.766866 4.940231 4.603649 34 H 3.020775 2.591228 4.492624 2.425443 2.778166 35 H 6.282937 2.661210 4.490347 6.025962 6.335519 36 H 3.733071 5.617408 2.999015 3.325889 4.055283 37 H 2.445815 6.604721 8.071153 5.293666 6.157293 38 H 4.432170 8.173736 9.337258 7.230748 8.160543 39 H 6.776735 9.925406 11.033268 9.501226 10.452848 40 H 7.123160 8.896322 8.801253 9.049877 9.978455 41 H 4.920412 6.860872 6.532619 6.602171 7.519114 42 H 5.270170 6.508275 2.254856 3.352176 3.524762 43 H 4.698149 6.962339 3.828428 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618691 6.149702 0.000000 10 N 15.666581 14.235638 13.682901 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401100 12 C 1.323149 2.200119 1.340192 7.188615 14.596823 13 C 3.609627 2.432543 1.452941 4.917443 12.381563 14 C 4.478421 2.869710 2.437498 3.778673 11.382390 15 C 4.911408 3.727336 3.281424 3.578162 10.927031 16 C 5.527353 4.202530 4.193518 3.978630 11.036915 17 C 6.102111 5.145409 5.122090 4.764374 11.226865 18 C 6.364674 5.814767 5.491838 5.028371 11.068471 19 C 5.632759 5.336995 4.737342 4.990419 11.295084 20 C 4.746502 4.253762 3.529219 4.469478 11.371304 21 C 5.770685 4.327787 3.756943 2.409088 9.955456 22 C 7.078457 5.392366 5.045570 1.301664 8.877458 23 C 9.190185 7.256634 7.183299 2.307281 7.767148 24 C 9.293491 7.566184 7.257042 1.377053 6.865390 25 C 10.618737 8.979335 8.586968 2.459685 5.389610 26 C 11.799518 10.040440 9.745691 3.737177 4.831680 27 C 13.031809 11.342225 10.983291 4.876905 3.509229 28 C 13.201965 11.689299 11.194517 5.074800 2.595171 29 C 12.166694 10.801096 10.209827 4.230081 3.509819 30 C 10.841218 9.427661 8.869380 2.846586 4.832466 31 C 14.559375 13.095141 12.565334 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555105 16.147429 33 H 2.151080 3.228110 2.128638 7.336152 14.520393 34 H 5.849510 4.196451 4.458598 4.075263 11.137763 35 H 7.393989 6.894893 6.575818 5.477484 10.799555 36 H 6.018214 4.873854 4.030770 2.576118 9.735327 37 H 10.051895 8.035399 8.076355 3.350222 7.729811 38 H 11.846272 9.955928 9.788949 4.091110 5.632962 39 H 13.943044 12.180166 11.882049 5.839025 3.491918 40 H 12.479743 11.274128 10.588557 4.862932 3.493085 41 H 10.062846 8.802000 8.150220 2.480911 5.648367 42 H 3.934185 3.308009 2.069213 4.966794 12.171112 43 H 4.155938 2.792361 2.085199 5.149000 12.511130 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612707 1.517837 0.000000 15 C 4.646110 4.114585 2.695600 1.577172 0.000000 16 C 5.023504 5.028179 3.891137 2.589680 1.476576 17 C 5.729971 5.714267 4.985018 3.826620 2.448590 18 C 6.294972 5.848140 5.306483 4.375992 2.812398 19 C 5.792998 4.945958 4.520627 3.905256 2.441834 20 C 4.866036 3.897334 3.187855 2.689581 1.467407 21 C 5.470624 4.786114 2.599128 1.467242 1.586395 22 C 6.606540 6.172160 3.887695 2.619524 2.679756 23 C 8.505417 8.404802 6.089218 4.792680 4.887779 24 C 8.791903 8.376168 6.050654 4.834762 4.713228 25 C 10.189385 9.647162 7.336232 6.189878 5.938297 26 C 11.280062 10.865383 8.500004 7.333253 7.179526 27 C 12.569748 12.058155 9.710947 8.584685 8.345119 28 C 12.873093 12.166516 9.906616 8.852503 8.463516 29 C 11.938596 11.099678 8.935364 7.939745 7.448283 30 C 10.575419 9.796397 7.606678 6.570282 6.119147 31 C 14.268189 13.502972 11.268652 10.247580 9.817552 32 H 1.080240 3.137377 4.463146 4.870843 5.412787 33 H 3.151287 1.079551 2.875823 4.062032 4.425323 34 H 5.110865 5.455490 4.160087 2.758307 2.217690 35 H 7.347045 6.895384 6.352689 5.385866 3.812645 36 H 5.942567 4.881511 2.756788 2.175434 2.211868 37 H 9.280280 9.329269 7.031051 5.733536 5.866031 38 H 11.216816 10.978802 8.584254 7.387183 7.378838 39 H 13.423963 12.994239 10.615635 9.476127 9.294966 40 H 12.359796 11.379323 9.330389 8.420103 7.827069 41 H 9.896442 8.990634 6.912729 5.949643 5.389524 42 H 4.146554 2.666688 1.086079 2.177712 2.915330 43 H 3.904360 3.175869 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639110 3.741089 4.073772 3.658356 2.644544 22 C 3.098227 4.146134 4.664303 4.598904 3.857677 23 C 4.748980 5.607442 6.339036 6.638841 6.124105 24 C 4.809724 5.543424 5.970000 6.148266 5.720222 25 C 6.041411 6.588685 6.822878 7.024669 6.759707 26 C 7.159056 7.707305 8.050797 8.348219 8.088506 27 C 8.344804 8.780571 8.989520 9.289108 9.132409 28 C 8.572083 8.888321 8.870244 9.091273 9.043645 29 C 7.673695 7.948093 7.781233 7.900291 7.884777 30 C 6.367131 6.747309 6.680963 6.776981 6.655173 31 C 9.927033 10.166265 10.062626 10.287537 10.315164 32 H 5.548459 6.176945 6.868096 6.524742 5.706273 33 H 5.513175 6.114081 6.002620 4.920003 3.921003 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477916 4.394925 4.392599 3.714913 2.709146 37 H 5.579780 6.383587 7.202171 7.607342 7.135665 38 H 7.262937 7.902173 8.425165 8.775538 8.434714 39 H 9.230560 9.676638 9.956422 10.306263 10.140976 40 H 8.130863 8.300492 7.946684 7.990571 8.072683 41 H 5.774331 6.113931 5.892710 5.864433 5.764060 42 H 4.309028 5.251015 5.278469 4.281195 2.974663 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475933 0.000000 26 C 6.093766 4.721081 3.028430 2.508349 1.400610 27 C 7.279622 5.973843 4.409673 3.779568 2.421903 28 C 7.451626 6.309442 5.209143 4.270241 2.794439 29 C 6.492814 5.521960 4.950443 3.765419 2.422056 30 C 5.133150 4.137124 3.768396 2.486305 1.400057 31 C 8.829810 7.727400 6.620238 5.705446 4.229659 32 H 6.295729 7.319562 9.048610 9.454136 10.879497 33 H 5.003229 6.456387 8.792683 8.603415 9.779699 34 H 2.953765 3.063571 4.300262 4.664157 5.988383 35 H 4.922229 5.323822 6.752794 6.298398 6.962090 36 H 1.085130 2.130202 4.480235 3.914007 4.953075 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288239 4.840329 2.737481 2.738093 2.162735 39 H 8.220307 6.865139 5.070788 4.653167 3.404470 40 H 6.953885 6.157741 5.889761 4.632817 3.404746 41 H 4.484858 3.744496 4.035262 2.679132 2.147664 42 H 2.758844 4.154229 6.486011 6.219170 7.372848 43 H 3.082747 4.119795 6.095437 6.159440 7.451227 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913051 13.228261 13.598800 12.713543 11.341157 33 H 11.051024 12.175639 12.169954 11.034699 9.786598 34 H 6.961524 8.220282 8.621763 7.868311 6.543061 35 H 8.143660 8.961551 8.749687 7.669989 6.702674 36 H 6.254984 7.325199 7.327643 6.258578 4.970921 37 H 2.922605 4.252581 5.282382 5.303567 4.304187 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613333 9.735872 9.783618 8.717187 7.449133 43 H 8.517900 9.746569 10.031545 9.150184 7.832328 31 32 33 34 35 31 C 0.000000 32 H 15.006312 0.000000 33 H 13.458709 4.166948 0.000000 34 H 10.008222 5.504266 6.080780 0.000000 35 H 9.851646 7.882513 6.997034 4.191178 0.000000 36 H 8.645767 6.865465 4.864493 3.963290 5.177165 37 H 6.622012 9.745327 9.771024 5.005280 7.556386 38 H 4.582952 11.781796 11.257469 6.905999 8.587862 39 H 2.675669 14.045798 13.147906 9.025614 9.915787 40 H 2.676301 13.175479 11.220944 8.449471 7.757266 41 H 4.595918 10.706283 8.914832 6.105988 5.944706 42 H 11.092447 5.195672 2.573301 4.785176 6.271878 43 H 11.396464 4.810913 3.530604 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591365 2.279784 0.000000 39 H 8.313965 4.705985 2.453821 0.000000 40 H 6.590385 6.321156 4.956553 4.303159 0.000000 41 H 4.194464 4.776248 4.296245 4.955348 2.475365 42 H 2.491821 7.491424 8.824344 10.690010 8.997383 43 H 3.227435 6.971382 8.518651 10.596881 9.608861 41 42 43 41 H 0.000000 42 H 6.657415 0.000000 43 H 7.234826 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258435 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8538372387 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8196897998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000002 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3307 1202. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2461. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3397 2646. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001344 -0.000000211 -0.000000143 2 9 -0.000000315 -0.000001692 -0.000000008 3 9 -0.000001176 0.000001164 0.000000109 4 8 0.000001069 0.000000582 -0.000000060 5 1 0.000001213 0.000000782 -0.000000147 6 7 0.000000023 0.000001981 0.000000069 7 7 0.000000806 0.000001395 -0.000000073 8 7 0.000000312 0.000001767 -0.000000021 9 7 0.000000099 -0.000000154 -0.000000034 10 7 -0.000000994 -0.000001961 0.000000100 11 6 0.000000778 0.000001676 -0.000000130 12 6 -0.000000224 0.000002163 -0.000000072 13 6 0.000000217 0.000001641 0.000000019 14 6 0.000000512 0.000001152 0.000000006 15 6 -0.000000411 0.000000049 0.000000044 16 6 0.000000031 -0.000000470 -0.000000031 17 6 -0.000000329 -0.000000952 0.000000100 18 6 -0.000001336 -0.000000900 0.000000123 19 6 -0.000001553 -0.000000083 0.000000144 20 6 -0.000000960 0.000000368 0.000000104 21 6 -0.000000019 0.000000539 -0.000000021 22 6 0.000000404 0.000000089 -0.000000049 23 6 0.000001122 -0.000000755 -0.000000092 24 6 0.000000533 -0.000000559 -0.000000058 25 6 0.000000161 -0.000000901 0.000000000 26 6 0.000000578 -0.000001222 -0.000000018 27 6 0.000000307 -0.000001532 -0.000000063 28 6 -0.000000416 -0.000001425 0.000000028 29 6 -0.000000865 -0.000001108 0.000000093 30 6 -0.000000565 -0.000000748 0.000000090 31 6 -0.000000767 -0.000001723 0.000000050 32 1 0.000001060 0.000001440 -0.000000078 33 1 -0.000000712 0.000002372 0.000000052 34 1 0.000000606 -0.000000589 -0.000000052 35 1 -0.000001628 -0.000001359 0.000000129 36 1 -0.000000423 0.000000908 0.000000011 37 1 0.000001648 -0.000001063 -0.000000136 38 1 0.000001210 -0.000001277 -0.000000122 39 1 0.000000667 -0.000001768 -0.000000067 40 1 -0.000001464 -0.000001032 0.000000155 41 1 -0.000000921 -0.000000542 0.000000104 42 1 -0.000000291 0.000001909 0.000000019 43 1 0.000000671 0.000002049 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000053 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 105 DE= -3.18D-12 DEPred=-3.64D-11 R= 8.76D-02 Trust test= 8.76D-02 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00124 0.00194 0.00281 0.01015 0.01082 Eigenvalues --- 0.01231 0.01468 0.01518 0.01594 0.01809 Eigenvalues --- 0.01886 0.01905 0.02005 0.02045 0.02099 Eigenvalues --- 0.02108 0.02152 0.02160 0.02179 0.02194 Eigenvalues --- 0.02207 0.02212 0.02236 0.02274 0.02412 Eigenvalues --- 0.02466 0.02503 0.02546 0.02596 0.02734 Eigenvalues --- 0.02849 0.03455 0.05037 0.05340 0.05413 Eigenvalues --- 0.05716 0.06036 0.06567 0.06976 0.07361 Eigenvalues --- 0.07659 0.08324 0.09127 0.10087 0.12193 Eigenvalues --- 0.13055 0.15291 0.15742 0.15909 0.15964 Eigenvalues --- 0.16000 0.16003 0.16014 0.16043 0.16127 Eigenvalues --- 0.16676 0.17731 0.19004 0.20345 0.21141 Eigenvalues --- 0.21988 0.22349 0.22833 0.23049 0.23890 Eigenvalues --- 0.24016 0.24309 0.24598 0.24731 0.25008 Eigenvalues --- 0.25036 0.25629 0.25958 0.26399 0.27885 Eigenvalues --- 0.29036 0.30193 0.30724 0.31140 0.32117 Eigenvalues --- 0.32588 0.33281 0.34405 0.34782 0.34989 Eigenvalues --- 0.35081 0.35188 0.35256 0.35365 0.35414 Eigenvalues --- 0.35446 0.35476 0.35620 0.35725 0.35806 Eigenvalues --- 0.35996 0.36065 0.36449 0.40612 0.41419 Eigenvalues --- 0.42141 0.42547 0.43824 0.45828 0.46641 Eigenvalues --- 0.46708 0.47897 0.48627 0.49047 0.50079 Eigenvalues --- 0.50900 0.51269 0.52072 0.52658 0.53597 Eigenvalues --- 0.55271 0.56765 0.57289 0.58290 0.61300 Eigenvalues --- 0.64522 0.67298 1.28434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.29368607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63567 0.36433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 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0.00000 -0.00000 0.00000 -0.00163 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.694963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726301 5.241538 7.313101 2 9 0 -1.081845 8.017276 3.886913 3 9 0 3.941707 9.708332 4.064342 4 8 0 3.113890 5.632910 4.849567 5 1 0 3.282447 5.418425 3.910368 6 7 0 5.207413 7.486103 0.927544 7 7 0 4.350322 6.048699 2.434504 8 7 0 4.957692 7.084120 3.062196 9 7 0 2.066892 7.504829 8.473768 10 7 0 -0.539577 9.410704 15.374335 11 6 0 4.524179 6.338777 1.157600 12 6 0 5.457645 7.928323 2.149243 13 6 0 4.960715 7.154482 4.513429 14 6 0 3.562379 6.916827 5.053806 15 6 0 2.450033 8.030578 4.955238 16 6 0 1.092111 7.559652 4.616783 17 6 0 0.152620 8.435635 4.211318 18 6 0 0.395115 9.854249 4.354306 19 6 0 1.684798 10.264471 4.333393 20 6 0 2.693107 9.394722 4.472216 21 6 0 3.118989 7.538252 6.306816 22 6 0 2.337712 6.872014 7.368991 23 6 0 1.066194 5.465756 8.879147 24 6 0 1.345622 6.720368 9.345928 25 6 0 0.942366 7.281867 10.649952 26 6 0 0.409205 6.470505 11.659477 27 6 0 0.024317 7.012873 12.874912 28 6 0 0.174988 8.386313 13.099487 29 6 0 0.713165 9.206769 12.102046 30 6 0 1.092447 8.653121 10.889328 31 6 0 -0.220107 8.952823 14.357590 32 1 0 4.145170 5.699424 0.373699 33 1 0 5.983089 8.833364 2.414271 34 1 0 0.855983 6.508019 4.712402 35 1 0 -0.443504 10.491790 4.629435 36 1 0 3.764721 8.310596 6.711811 37 1 0 0.507978 4.673823 9.356480 38 1 0 0.300866 5.402540 11.506708 39 1 0 -0.386195 6.377439 13.651178 40 1 0 0.830511 10.269955 12.278178 41 1 0 1.509590 9.282292 10.112351 42 1 0 5.360205 8.120752 4.807194 43 1 0 5.603746 6.364690 4.909651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227731 0.000000 3 F 5.951026 5.303511 0.000000 4 O 2.854396 4.920984 4.232129 0.000000 5 H 3.745861 5.079530 4.342998 0.978013 0.000000 6 N 7.611278 6.970995 4.047198 4.816578 4.108287 7 N 5.598009 5.957619 4.026940 2.744844 1.927635 8 N 5.648645 6.166599 2.987140 2.949629 2.510056 9 N 2.566250 5.587162 5.273840 4.211308 5.162874 10 N 9.354125 11.584323 12.169077 11.763941 12.726692 11 C 6.849982 6.457091 4.488020 4.014696 3.157005 12 C 6.914273 6.767004 3.022268 4.248983 3.759340 13 C 4.686038 6.135916 2.786073 2.416388 2.488806 14 C 3.358897 4.913395 2.985871 1.375245 1.905523 15 C 3.723178 3.689940 2.415294 2.490117 2.933941 16 C 3.611923 2.338421 3.611401 2.802519 3.143477 17 C 4.722265 1.343193 3.999818 4.126953 4.357745 18 C 5.639471 2.402986 3.561416 5.045465 5.311337 19 C 5.840398 3.592151 2.339940 4.874432 5.120116 20 C 5.123893 4.060813 1.350450 3.804034 4.058809 21 C 2.868290 4.871591 3.227197 2.398734 3.203646 22 C 1.742240 5.012969 4.640928 2.912959 3.868788 23 C 1.714210 6.003892 7.032096 4.523109 5.440844 24 C 2.542487 6.113543 6.600208 4.952434 5.915375 25 C 3.988995 7.097672 7.632434 6.409294 7.373629 26 C 4.704900 8.064023 8.980432 7.375077 8.331331 27 C 6.080141 9.111341 10.011872 8.709531 9.670611 28 C 6.765977 9.305231 9.877740 9.180390 10.144189 29 C 6.299484 8.492665 8.676390 8.434121 9.383834 30 C 4.982978 7.359731 7.470755 7.048873 7.997827 31 C 8.196766 10.547650 11.128452 10.608481 11.571703 32 H 7.363144 6.710946 5.452850 4.593621 3.651202 33 H 7.417547 7.262780 2.766865 4.940230 4.603649 34 H 3.020772 2.591228 4.492625 2.425443 2.778166 35 H 6.282935 2.661210 4.490347 6.025962 6.335519 36 H 3.733072 5.617409 2.999013 3.325888 4.055283 37 H 2.445815 6.604723 8.071152 5.293665 6.157292 38 H 4.432169 8.173738 9.337257 7.230747 8.160543 39 H 6.776735 9.925415 11.033268 9.501225 10.452848 40 H 7.123160 8.896347 8.801254 9.049877 9.978456 41 H 4.920413 6.860895 6.532620 6.602171 7.519115 42 H 5.270171 6.508275 2.254856 3.352176 3.524762 43 H 4.698151 6.962339 3.828427 2.595861 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618691 6.149702 0.000000 10 N 15.666581 14.235639 13.682899 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401101 12 C 1.323149 2.200119 1.340192 7.188614 14.596821 13 C 3.609627 2.432543 1.452941 4.917442 12.381560 14 C 4.478420 2.869711 2.437498 3.778673 11.382390 15 C 4.911407 3.727337 3.281424 3.578165 10.927035 16 C 5.527350 4.202530 4.193518 3.978635 11.036926 17 C 6.102107 5.145408 5.122088 4.764380 11.226881 18 C 6.364670 5.814766 5.491836 5.028377 11.068487 19 C 5.632757 5.336996 4.737341 4.990424 11.295095 20 C 4.746500 4.253763 3.529219 4.469480 11.371310 21 C 5.770684 4.327787 3.756943 2.409088 9.955455 22 C 7.078456 5.392366 5.045570 1.301664 8.877458 23 C 9.190184 7.256634 7.183298 2.307281 7.767148 24 C 9.293491 7.566184 7.257042 1.377053 6.865390 25 C 10.618737 8.979335 8.586967 2.459685 5.389610 26 C 11.799518 10.040440 9.745691 3.737177 4.831680 27 C 13.031808 11.342225 10.983290 4.876905 3.509229 28 C 13.201965 11.689299 11.194515 5.074800 2.595171 29 C 12.166694 10.801096 10.209825 4.230080 3.509819 30 C 10.841218 9.427661 8.869378 2.846585 4.832466 31 C 14.559374 13.095142 12.565333 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555106 16.147431 33 H 2.151080 3.228111 2.128638 7.336150 14.520391 34 H 5.849507 4.196450 4.458597 4.075267 11.137773 35 H 7.393985 6.894892 6.575817 5.477492 10.799577 36 H 6.018213 4.873854 4.030770 2.576116 9.735325 37 H 10.051894 8.035399 8.076354 3.350222 7.729812 38 H 11.846271 9.955927 9.788949 4.091111 5.632962 39 H 13.943043 12.180166 11.882048 5.839026 3.491918 40 H 12.479743 11.274129 10.588555 4.862931 3.493085 41 H 10.062846 8.802000 8.150218 2.480910 5.648367 42 H 3.934185 3.308009 2.069213 4.966793 12.171108 43 H 4.155938 2.792360 2.085199 5.148998 12.511124 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612706 1.517837 0.000000 15 C 4.646109 4.114583 2.695601 1.577172 0.000000 16 C 5.023502 5.028177 3.891136 2.589680 1.476576 17 C 5.729968 5.714264 4.985017 3.826620 2.448590 18 C 6.294970 5.848137 5.306483 4.375992 2.812398 19 C 5.792997 4.945955 4.520627 3.905256 2.441834 20 C 4.866036 3.897333 3.187855 2.689581 1.467407 21 C 5.470624 4.786113 2.599129 1.467242 1.586395 22 C 6.606540 6.172159 3.887695 2.619524 2.679756 23 C 8.505417 8.404801 6.089218 4.792680 4.887779 24 C 8.791903 8.376167 6.050653 4.834762 4.713230 25 C 10.189385 9.647161 7.336230 6.189878 5.938300 26 C 11.280061 10.865382 8.500004 7.333253 7.179528 27 C 12.569748 12.058154 9.710946 8.584685 8.345122 28 C 12.873094 12.166514 9.906613 8.852502 8.463520 29 C 11.938597 11.099676 8.935360 7.939745 7.448289 30 C 10.575420 9.796396 7.606674 6.570281 6.119152 31 C 14.268190 13.502971 11.268649 10.247580 9.817556 32 H 1.080240 3.137377 4.463145 4.870843 5.412787 33 H 3.151287 1.079551 2.875823 4.062031 4.425321 34 H 5.110863 5.455487 4.160087 2.758308 2.217690 35 H 7.347042 6.895381 6.352689 5.385866 3.812645 36 H 5.942567 4.881511 2.756788 2.175434 2.211868 37 H 9.280279 9.329268 7.031051 5.733536 5.866031 38 H 11.216815 10.978802 8.584255 7.387183 7.378839 39 H 13.423963 12.994238 10.615635 9.476127 9.294968 40 H 12.359798 11.379321 9.330385 8.420102 7.827076 41 H 9.896444 8.990632 6.912725 5.949643 5.389530 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904360 3.175869 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639110 3.741089 4.073772 3.658356 2.644544 22 C 3.098229 4.146136 4.664304 4.598905 3.857677 23 C 4.748981 5.607444 6.339038 6.638842 6.124105 24 C 4.809728 5.543430 5.970006 6.148270 5.720223 25 C 6.041418 6.588695 6.822887 7.024675 6.759710 26 C 7.159060 7.707311 8.050804 8.348223 8.088508 27 C 8.344810 8.780580 8.989529 9.289114 9.132411 28 C 8.572091 8.888334 8.870258 9.091282 9.043650 29 C 7.673706 7.948110 7.781250 7.900303 7.884783 30 C 6.367142 6.747325 6.680979 6.776992 6.655179 31 C 9.927042 10.166280 10.062642 10.287547 10.315169 32 H 5.548457 6.176943 6.868094 6.524741 5.706273 33 H 5.513172 6.114077 6.002615 4.920000 3.921000 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477916 4.394926 4.392600 3.714913 2.709145 37 H 5.579780 6.383588 7.202173 7.607342 7.135664 38 H 7.262938 7.902174 8.425167 8.775539 8.434714 39 H 9.230564 9.676645 9.956429 10.306268 10.140978 40 H 8.130877 8.300512 7.946705 7.990586 8.072691 41 H 5.774344 6.113951 5.892730 5.864447 5.764067 42 H 4.309028 5.251016 5.278469 4.281195 2.974663 43 H 4.676383 5.872926 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475933 0.000000 26 C 6.093767 4.721082 3.028430 2.508349 1.400610 27 C 7.279623 5.973843 4.409673 3.779568 2.421903 28 C 7.451626 6.309442 5.209143 4.270241 2.794439 29 C 6.492814 5.521960 4.950443 3.765419 2.422056 30 C 5.133149 4.137124 3.768396 2.486305 1.400057 31 C 8.829810 7.727400 6.620238 5.705447 4.229659 32 H 6.295729 7.319562 9.048610 9.454136 10.879497 33 H 5.003228 6.456386 8.792682 8.603414 9.779697 34 H 2.953765 3.063573 4.300263 4.664162 5.988390 35 H 4.922230 5.323825 6.752796 6.298405 6.962102 36 H 1.085130 2.130202 4.480235 3.914006 4.953073 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288240 4.840329 2.737481 2.738093 2.162735 39 H 8.220308 6.865140 5.070787 4.653167 3.404470 40 H 6.953884 6.157741 5.889761 4.632817 3.404746 41 H 4.484857 3.744496 4.035262 2.679132 2.147664 42 H 2.758845 4.154229 6.486011 6.219169 7.372846 43 H 3.082748 4.119795 6.095437 6.159438 7.451224 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913051 13.228261 13.598801 12.713546 11.341159 33 H 11.051023 12.175638 12.169952 11.034696 9.786595 34 H 6.961528 8.220287 8.621771 7.868322 6.543072 35 H 8.143668 8.961563 8.749705 7.670012 6.702694 36 H 6.254984 7.325198 7.327641 6.258575 4.970917 37 H 2.922604 4.252581 5.282383 5.303568 4.304188 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613333 9.735870 9.783615 8.717183 7.449129 43 H 8.517899 9.746566 10.031539 9.150177 7.832322 31 32 33 34 35 31 C 0.000000 32 H 15.006314 0.000000 33 H 13.458707 4.166948 0.000000 34 H 10.008231 5.504264 6.080777 0.000000 35 H 9.851666 7.882511 6.997030 4.191178 0.000000 36 H 8.645765 6.865465 4.864493 3.963291 5.177166 37 H 6.622013 9.745326 9.771023 5.005282 7.556389 38 H 4.582952 11.781795 11.257469 6.906000 8.587865 39 H 2.675669 14.045797 13.147906 9.025618 9.915796 40 H 2.676301 13.175482 11.220941 8.449484 7.757294 41 H 4.595918 10.706286 8.914828 6.106001 5.944731 42 H 11.092443 5.195672 2.573301 4.785176 6.271878 43 H 11.396458 4.810913 3.530605 4.754020 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591367 2.279781 0.000000 39 H 8.313965 4.705984 2.453820 0.000000 40 H 6.590381 6.321158 4.956553 4.303159 0.000000 41 H 4.194459 4.776249 4.296245 4.955348 2.475365 42 H 2.491822 7.491424 8.824345 10.690010 8.997378 43 H 3.227436 6.971382 8.518651 10.596879 9.608853 41 42 43 41 H 0.000000 42 H 6.657410 0.000000 43 H 7.234818 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258433 0.0643666 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8536854004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8195379651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2101. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1328 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2494 1736. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001365 -0.000000221 -0.000000128 2 9 -0.000000388 -0.000001705 0.000000012 3 9 -0.000001147 0.000001183 0.000000064 4 8 0.000001084 0.000000620 -0.000000063 5 1 0.000001215 0.000000772 -0.000000163 6 7 0.000000019 0.000001981 0.000000049 7 7 0.000000764 0.000001395 -0.000000094 8 7 0.000000333 0.000001781 0.000000007 9 7 0.000000082 -0.000000176 -0.000000104 10 7 -0.000001031 -0.000001956 0.000000052 11 6 0.000000740 0.000001715 -0.000000119 12 6 -0.000000163 0.000002106 -0.000000097 13 6 0.000000193 0.000001646 0.000000057 14 6 0.000000428 0.000001142 0.000000002 15 6 -0.000000411 0.000000001 -0.000000004 16 6 0.000000055 -0.000000438 -0.000000034 17 6 -0.000000203 -0.000000971 0.000000122 18 6 -0.000001401 -0.000000919 0.000000146 19 6 -0.000001622 0.000000070 0.000000133 20 6 -0.000000920 0.000000234 0.000000142 21 6 -0.000000022 0.000000528 -0.000000016 22 6 0.000000448 0.000000123 -0.000000013 23 6 0.000001165 -0.000000789 -0.000000092 24 6 0.000000527 -0.000000518 -0.000000054 25 6 0.000000171 -0.000000893 0.000000033 26 6 0.000000657 -0.000001242 -0.000000024 27 6 0.000000349 -0.000001542 -0.000000036 28 6 -0.000000427 -0.000001440 -0.000000015 29 6 -0.000000927 -0.000001065 0.000000067 30 6 -0.000000609 -0.000000773 0.000000062 31 6 -0.000000765 -0.000001699 0.000000155 32 1 0.000001045 0.000001457 -0.000000076 33 1 -0.000000701 0.000002366 0.000000063 34 1 0.000000613 -0.000000551 -0.000000059 35 1 -0.000001597 -0.000001371 0.000000153 36 1 -0.000000423 0.000000898 0.000000015 37 1 0.000001633 -0.000001076 -0.000000131 38 1 0.000001261 -0.000001284 -0.000000102 39 1 0.000000702 -0.000001778 -0.000000046 40 1 -0.000001527 -0.000001025 0.000000133 41 1 -0.000000959 -0.000000531 0.000000078 42 1 -0.000000297 0.000001904 0.000000012 43 1 0.000000694 0.000002039 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000890 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 0.000000047 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 106 DE= -1.91D-11 DEPred=-8.69D-12 R= 2.20D+00 Trust test= 2.20D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00163 0.00260 0.00355 0.00929 0.01082 Eigenvalues --- 0.01221 0.01404 0.01504 0.01592 0.01811 Eigenvalues --- 0.01885 0.01907 0.01972 0.02043 0.02098 Eigenvalues --- 0.02112 0.02134 0.02152 0.02161 0.02193 Eigenvalues --- 0.02206 0.02212 0.02229 0.02269 0.02387 Eigenvalues --- 0.02465 0.02508 0.02558 0.02571 0.02740 Eigenvalues --- 0.02789 0.03460 0.04645 0.05334 0.05432 Eigenvalues --- 0.05721 0.05916 0.06559 0.06809 0.07344 Eigenvalues --- 0.07456 0.08409 0.09051 0.10088 0.12181 Eigenvalues --- 0.13060 0.14889 0.15759 0.15891 0.15961 Eigenvalues --- 0.15997 0.16000 0.16007 0.16044 0.16127 Eigenvalues --- 0.16638 0.17635 0.18960 0.20294 0.21100 Eigenvalues --- 0.21994 0.22213 0.22875 0.23041 0.23932 Eigenvalues --- 0.24009 0.24316 0.24454 0.24710 0.24992 Eigenvalues --- 0.25020 0.25648 0.25943 0.26305 0.27748 Eigenvalues --- 0.29024 0.29912 0.30486 0.31271 0.32401 Eigenvalues --- 0.32585 0.33250 0.34272 0.34753 0.34995 Eigenvalues --- 0.35036 0.35181 0.35249 0.35364 0.35421 Eigenvalues --- 0.35470 0.35472 0.35648 0.35732 0.35806 Eigenvalues --- 0.35997 0.36060 0.36615 0.40418 0.41495 Eigenvalues --- 0.42127 0.42552 0.44151 0.45826 0.46346 Eigenvalues --- 0.46672 0.47853 0.48440 0.48662 0.50022 Eigenvalues --- 0.50475 0.51146 0.52007 0.52656 0.53612 Eigenvalues --- 0.55203 0.56737 0.57269 0.58235 0.61256 Eigenvalues --- 0.64529 0.67437 1.28437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.75126954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63379814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 0.00000 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0.00000 0.00000 -0.23587 D60 -2.57319 0.00000 0.00000 0.00000 0.00000 -2.57319 D61 2.28093 0.00000 0.00000 -0.00000 -0.00000 2.28093 D62 -0.05639 0.00000 0.00000 -0.00000 -0.00000 -0.05639 D63 3.12899 0.00000 0.00000 0.00000 0.00000 3.12899 D64 -0.20703 -0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 -0.00000 0.00000 -0.00000 -0.00000 -0.02914 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.84899 -0.00000 0.00000 0.00000 0.00000 -2.84899 D68 0.46128 -0.00000 0.00000 -0.00000 -0.00000 0.46128 D69 0.48345 0.00000 0.00000 0.00000 0.00000 0.48345 D70 -2.48946 0.00000 0.00000 0.00000 0.00000 -2.48946 D71 -0.25036 0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71138 0.00000 0.00000 -0.00000 -0.00000 2.71138 D73 2.79354 0.00000 0.00000 0.00000 0.00000 2.79354 D74 -0.24760 0.00000 0.00000 0.00000 0.00000 -0.24760 D75 -0.05198 0.00000 0.00000 0.00003 0.00003 -0.05195 D76 3.07278 0.00000 0.00000 0.00003 0.00003 3.07281 D77 1.28442 0.00000 0.00000 0.00003 0.00003 1.28445 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-0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.797233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726340 5.241518 7.313114 2 9 0 -1.081845 8.017309 3.886976 3 9 0 3.941724 9.708324 4.064346 4 8 0 3.113885 5.632904 4.849557 5 1 0 3.282428 5.418426 3.910354 6 7 0 5.207399 7.486105 0.927528 7 7 0 4.350287 6.048709 2.434484 8 7 0 4.957681 7.084113 3.062179 9 7 0 2.066908 7.504819 8.473768 10 7 0 -0.539646 9.410727 15.374295 11 6 0 4.524144 6.338792 1.157580 12 6 0 5.457647 7.928312 2.149229 13 6 0 4.960718 7.154464 4.513413 14 6 0 3.562386 6.916816 5.053801 15 6 0 2.450048 8.030577 4.955252 16 6 0 1.092117 7.559664 4.616812 17 6 0 0.152628 8.435657 4.211365 18 6 0 0.395137 9.854268 4.354360 19 6 0 1.684823 10.264480 4.333430 20 6 0 2.693127 9.394722 4.472235 21 6 0 3.119013 7.538236 6.306819 22 6 0 2.337738 6.871999 7.368997 23 6 0 1.066227 5.465740 8.879157 24 6 0 1.345641 6.720358 9.345930 25 6 0 0.942370 7.281864 10.649947 26 6 0 0.409239 6.470499 11.659485 27 6 0 0.024333 7.012874 12.874912 28 6 0 0.174956 8.386323 13.099464 29 6 0 0.713105 9.206781 12.102010 30 6 0 1.092405 8.653126 10.889300 31 6 0 -0.220159 8.952840 14.357558 32 1 0 4.145118 5.699452 0.373677 33 1 0 5.983110 8.833341 2.414261 34 1 0 0.855982 6.508033 4.712428 35 1 0 -0.443473 10.491814 4.629505 36 1 0 3.764756 8.310572 6.711813 37 1 0 0.508013 4.673807 9.356493 38 1 0 0.300938 5.402528 11.506734 39 1 0 -0.386156 6.377439 13.651189 40 1 0 0.830414 10.269974 12.278125 41 1 0 1.509526 9.282299 10.112313 42 1 0 5.360218 8.120729 4.807181 43 1 0 5.603747 6.364665 4.909623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227747 0.000000 3 F 5.951032 5.303512 0.000000 4 O 2.854396 4.920985 4.232129 0.000000 5 H 3.745862 5.079530 4.342995 0.978013 0.000000 6 N 7.611284 6.971019 4.047199 4.816582 4.108291 7 N 5.598008 5.957616 4.026929 2.744843 1.927634 8 N 5.648644 6.166606 2.987137 2.949629 2.510057 9 N 2.566250 5.587124 5.273838 4.211310 5.162874 10 N 9.354124 11.584217 12.169067 11.763943 12.726691 11 C 6.849986 6.457100 4.488012 4.014698 3.157007 12 C 6.914277 6.767026 3.022274 4.248987 3.759343 13 C 4.686031 6.135918 2.786074 2.416388 2.488807 14 C 3.358896 4.913394 2.985873 1.375245 1.905523 15 C 3.723187 3.689940 2.415294 2.490117 2.933939 16 C 3.611937 2.338421 3.611401 2.802520 3.143476 17 C 4.722281 1.343193 3.999818 4.126954 4.357744 18 C 5.639485 2.402986 3.561416 5.045465 5.311335 19 C 5.840410 3.592151 2.339940 4.874433 5.120114 20 C 5.123902 4.060813 1.350450 3.804035 4.058807 21 C 2.868289 4.871587 3.227200 2.398735 3.203646 22 C 1.742240 5.012958 4.640930 2.912960 3.868789 23 C 1.714210 6.003881 7.032098 4.523110 5.440845 24 C 2.542487 6.113506 6.600206 4.952435 5.915375 25 C 3.988995 7.097612 7.632429 6.409296 7.373628 26 C 4.704901 8.063984 8.980428 7.375079 8.331333 27 C 6.080142 9.111284 10.011867 8.709533 9.670612 28 C 6.765977 9.305141 9.877732 9.180392 10.144188 29 C 6.299483 8.492554 8.676380 8.434122 9.383831 30 C 4.982976 7.359631 7.470747 7.048874 7.997823 31 C 8.196766 10.547550 11.128443 10.608483 11.571701 32 H 7.363150 6.710952 5.452840 4.593623 3.651204 33 H 7.417550 7.262809 2.766882 4.940235 4.603653 34 H 3.020786 2.591228 4.492625 2.425444 2.778166 35 H 6.282949 2.661210 4.490347 6.025962 6.335517 36 H 3.733068 5.617405 2.999018 3.325889 4.055283 37 H 2.445815 6.604715 8.071155 5.293666 6.157293 38 H 4.432171 8.173730 9.337255 7.230750 8.160546 39 H 6.776736 9.925372 11.033263 9.501229 10.452851 40 H 7.123158 8.896213 8.801242 9.049877 9.978450 41 H 4.920410 6.860774 6.532609 6.602170 7.519108 42 H 5.270164 6.508276 2.254858 3.352176 3.524762 43 H 4.698139 6.962340 3.828429 2.595861 2.698597 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173663 6.618688 6.149704 0.000000 10 N 15.666581 14.235636 13.682907 7.618654 0.000000 11 C 1.355024 1.320930 2.090683 7.805397 15.401095 12 C 1.323149 2.200119 1.340192 7.188619 14.596830 13 C 3.609627 2.432543 1.452941 4.917448 12.381578 14 C 4.478424 2.869708 2.437498 3.778673 11.382392 15 C 4.911415 3.727329 3.281424 3.578152 10.927010 16 C 5.527365 4.202525 4.193521 3.978610 11.036872 17 C 6.102126 5.145403 5.122093 4.764347 11.226799 18 C 6.364687 5.814759 5.491839 5.028344 11.068402 19 C 5.632768 5.336986 4.737342 4.990402 11.295037 20 C 4.746508 4.253753 3.529218 4.469468 11.371279 21 C 5.770689 4.327784 3.756943 2.409088 9.955457 22 C 7.078460 5.392364 5.045570 1.301664 8.877459 23 C 9.190189 7.256633 7.183299 2.307281 7.767147 24 C 9.293494 7.566182 7.257044 1.377053 6.865390 25 C 10.618739 8.979333 8.586970 2.459686 5.389610 26 C 11.799521 10.040439 9.745693 3.737175 4.831680 27 C 13.031811 11.342224 10.983293 4.876904 3.509229 28 C 13.201966 11.689296 11.194521 5.074801 2.595171 29 C 12.166694 10.801092 10.209833 4.230083 3.509819 30 C 10.841218 9.427657 8.869385 2.846588 4.832466 31 C 14.559375 13.095139 12.565340 6.476607 1.159951 32 H 2.151121 2.100238 3.131388 8.555102 16.147418 33 H 2.151080 3.228110 2.128638 7.336159 14.520407 34 H 5.849523 4.196448 4.458601 4.075242 11.137720 35 H 7.394003 6.894885 6.575819 5.477454 10.799468 36 H 6.018215 4.873851 4.030769 2.576123 9.735338 37 H 10.051900 8.035399 8.076355 3.350222 7.729809 38 H 11.846275 9.955928 9.788947 4.091107 5.632963 39 H 13.943047 12.180166 11.882050 5.839024 3.491918 40 H 12.479742 11.274123 10.588564 4.862934 3.493085 41 H 10.062845 8.801994 8.150226 2.480915 5.648368 42 H 3.934184 3.308009 2.069212 4.966799 12.171130 43 H 4.155935 2.792365 2.085199 5.149010 12.511160 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612711 1.517837 0.000000 15 C 4.646108 4.114593 2.695600 1.577172 0.000000 16 C 5.023507 5.028192 3.891137 2.589679 1.476576 17 C 5.729973 5.714283 4.985019 3.826620 2.448590 18 C 6.294972 5.848155 5.306483 4.375992 2.812397 19 C 5.792995 4.945970 4.520628 3.905257 2.441834 20 C 4.866032 3.897344 3.187855 2.689581 1.467407 21 C 5.470624 4.786118 2.599127 1.467242 1.586395 22 C 6.606541 6.172164 3.887695 2.619524 2.679754 23 C 8.505419 8.404806 6.089217 4.792680 4.887779 24 C 8.791903 8.376172 6.050657 4.834762 4.713220 25 C 10.189383 9.647167 7.336239 6.189879 5.938284 26 C 11.280062 10.865386 8.500007 7.333253 7.179519 27 C 12.569747 12.058159 9.710953 8.584685 8.345108 28 C 12.873089 12.166522 9.906628 8.852504 8.463498 29 C 11.938590 11.099685 8.935381 7.939748 7.448260 30 C 10.575413 9.796405 7.606693 6.570284 6.119125 31 C 14.268184 13.502979 11.268666 10.247582 9.817532 32 H 1.080240 3.137377 4.463146 4.870843 5.412784 33 H 3.151287 1.079552 2.875822 4.062038 4.425336 34 H 5.110870 5.455502 4.160088 2.758307 2.217690 35 H 7.347045 6.895399 6.352689 5.385865 3.812645 36 H 5.942566 4.881514 2.756787 2.175435 2.211868 37 H 9.280283 9.329273 7.031050 5.733536 5.866031 38 H 11.216819 10.978803 8.584251 7.387181 7.378836 39 H 13.423964 12.994242 10.615639 9.476128 9.294958 40 H 12.359787 11.379332 9.330411 8.420106 7.827042 41 H 9.896433 8.990642 6.912748 5.949646 5.389496 42 H 4.146554 2.666688 1.086079 2.177712 2.915329 43 H 3.904361 3.175864 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639108 3.741087 4.073770 3.658356 2.644545 22 C 3.098222 4.146127 4.664296 4.598901 3.857676 23 C 4.748976 5.607437 6.339032 6.638840 6.124105 24 C 4.809706 5.543400 5.969977 6.148252 5.720214 25 C 6.041384 6.588647 6.822840 7.024644 6.759692 26 C 7.159040 7.707281 8.050773 8.348202 8.088497 27 C 8.344780 8.780536 8.989484 9.289084 9.132395 28 C 8.572044 8.888264 8.870185 9.091233 9.043624 29 C 7.673646 7.948021 7.781158 7.900240 7.884749 30 C 6.367085 6.747243 6.680896 6.776935 6.655148 31 C 9.926991 10.166203 10.062561 10.287492 10.315140 32 H 5.548459 6.176944 6.868092 6.524735 5.706266 33 H 5.513193 6.114103 6.002643 4.920025 3.921020 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326650 36 H 3.477914 4.394923 4.392597 3.714913 2.709147 37 H 5.579778 6.383584 7.202170 7.607342 7.135666 38 H 7.262935 7.902168 8.425159 8.775534 8.434710 39 H 9.230543 9.676612 9.956394 10.306244 10.140965 40 H 8.130805 8.300405 7.946592 7.990508 8.072650 41 H 5.774273 6.113849 5.892625 5.864375 5.764028 42 H 4.309028 5.251016 5.278469 4.281196 2.974664 43 H 4.676384 5.872927 6.294066 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588826 2.539556 1.475932 0.000000 26 C 6.093765 4.721080 3.028432 2.508349 1.400610 27 C 7.279621 5.973842 4.409674 3.779568 2.421903 28 C 7.451627 6.309442 5.209142 4.270241 2.794439 29 C 6.492817 5.521961 4.950441 3.765419 2.422056 30 C 5.133152 4.137125 3.768394 2.486305 1.400057 31 C 8.829811 7.727401 6.620237 5.705447 4.229659 32 H 6.295728 7.319562 9.048612 9.454134 10.879492 33 H 5.003235 6.456394 8.792688 8.603422 9.779707 34 H 2.953762 3.063564 4.300256 4.664139 5.988356 35 H 4.922226 5.323815 6.752789 6.298371 6.962044 36 H 1.085130 2.130203 4.480235 3.914010 4.953080 37 H 4.931813 3.482826 1.080097 2.211357 2.943408 38 H 6.288235 4.840326 2.737485 2.738092 2.162734 39 H 8.220306 6.865138 5.070789 4.653167 3.404470 40 H 6.953888 6.157743 5.889758 4.632817 3.404746 41 H 4.484862 3.744498 4.035259 2.679131 2.147663 42 H 2.758843 4.154229 6.486009 6.219173 7.372855 43 H 3.082747 4.119797 6.095437 6.159448 7.451242 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913050 13.228258 13.598791 12.713531 11.341145 33 H 11.051029 12.175646 12.169965 11.034713 9.786612 34 H 6.961507 8.220258 8.621725 7.868264 6.543017 35 H 8.143630 8.961506 8.749614 7.669896 6.702591 36 H 6.254984 7.325201 7.327652 6.258593 4.970936 37 H 2.922607 4.252582 5.282380 5.303563 4.304183 38 H 1.084262 2.131111 3.384626 3.872541 3.402062 39 H 2.146672 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871439 3.392186 2.144501 1.083309 42 H 8.613334 9.735877 9.783632 8.717207 7.449151 43 H 8.517908 9.746582 10.031569 9.150215 7.832356 31 32 33 34 35 31 C 0.000000 32 H 15.006302 0.000000 33 H 13.458722 4.166948 0.000000 34 H 10.008181 5.504269 6.080796 0.000000 35 H 9.851565 7.882510 6.997057 4.191178 0.000000 36 H 8.645778 6.865464 4.864498 3.963288 5.177162 37 H 6.622010 9.745330 9.771028 5.005277 7.556384 38 H 4.582953 11.781801 11.257470 6.905997 8.587855 39 H 2.675669 14.045798 13.147911 9.025597 9.915752 40 H 2.676301 13.175462 11.220963 8.449415 7.757151 41 H 4.595918 10.706267 8.914849 6.105934 5.944604 42 H 11.092463 5.195672 2.573301 4.785176 6.271877 43 H 11.396491 4.810916 3.530597 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591359 2.279792 0.000000 39 H 8.313965 4.705987 2.453821 0.000000 40 H 6.590405 6.321152 4.956553 4.303159 0.000000 41 H 4.194486 4.776242 4.296244 4.955348 2.475366 42 H 2.491820 7.491422 8.824338 10.690012 8.997410 43 H 3.227435 6.971381 8.518647 10.596890 9.608900 41 42 43 41 H 0.000000 42 H 6.657439 0.000000 43 H 7.234861 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258445 0.0643668 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8545821906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8204347330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000009 0.000002 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1868 1799. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2430 2003. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001425 -0.000000205 -0.000000061 2 9 -0.000000187 -0.000001625 0.000000021 3 9 -0.000001314 0.000001033 0.000000140 4 8 0.000000960 0.000000521 -0.000000126 5 1 0.000001193 0.000000827 -0.000000040 6 7 -0.000000002 0.000002047 0.000000018 7 7 0.000000808 0.000001430 0.000000017 8 7 0.000000359 0.000001659 -0.000000106 9 7 0.000000094 -0.000000022 0.000000135 10 7 -0.000001003 -0.000001922 0.000000202 11 6 0.000000849 0.000001658 -0.000000114 12 6 -0.000000322 0.000002236 -0.000000027 13 6 0.000000328 0.000001694 -0.000000084 14 6 0.000000724 0.000001046 0.000000002 15 6 -0.000000353 0.000000210 0.000000056 16 6 0.000000038 -0.000000603 -0.000000023 17 6 -0.000000692 -0.000000968 0.000000031 18 6 -0.000001313 -0.000000760 0.000000027 19 6 -0.000001327 -0.000000354 0.000000257 20 6 -0.000000911 0.000000603 0.000000023 21 6 -0.000000005 0.000000658 -0.000000079 22 6 0.000000275 -0.000000010 -0.000000187 23 6 0.000000960 -0.000000704 -0.000000055 24 6 0.000000559 -0.000000732 -0.000000049 25 6 0.000000166 -0.000000972 -0.000000060 26 6 0.000000538 -0.000001287 0.000000044 27 6 0.000000291 -0.000001666 -0.000000090 28 6 -0.000000440 -0.000001311 0.000000180 29 6 -0.000000834 -0.000001073 0.000000028 30 6 -0.000000557 -0.000000601 0.000000118 31 6 -0.000000716 -0.000001833 -0.000000208 32 1 0.000001058 0.000001431 -0.000000058 33 1 -0.000000699 0.000002349 0.000000039 34 1 0.000000610 -0.000000669 -0.000000042 35 1 -0.000001699 -0.000001356 0.000000139 36 1 -0.000000387 0.000000894 0.000000021 37 1 0.000001700 -0.000001017 -0.000000162 38 1 0.000001208 -0.000001239 -0.000000108 39 1 0.000000681 -0.000001782 -0.000000093 40 1 -0.000001441 -0.000001028 0.000000137 41 1 -0.000000927 -0.000000547 0.000000150 42 1 -0.000000271 0.000001893 0.000000027 43 1 0.000000577 0.000002099 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000889 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 0.000000076 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 107 DE= 5.23D-11 DEPred=-1.80D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00133 0.00195 0.00284 0.01023 0.01085 Eigenvalues --- 0.01226 0.01452 0.01525 0.01592 0.01810 Eigenvalues --- 0.01885 0.01906 0.02007 0.02046 0.02099 Eigenvalues --- 0.02109 0.02152 0.02159 0.02171 0.02193 Eigenvalues --- 0.02208 0.02212 0.02237 0.02273 0.02416 Eigenvalues --- 0.02468 0.02504 0.02547 0.02598 0.02743 Eigenvalues --- 0.02854 0.03459 0.05062 0.05326 0.05424 Eigenvalues --- 0.05727 0.05993 0.06569 0.06963 0.07348 Eigenvalues --- 0.07623 0.08389 0.09110 0.10063 0.12189 Eigenvalues --- 0.13048 0.15203 0.15761 0.15896 0.15964 Eigenvalues --- 0.16000 0.16002 0.16009 0.16042 0.16128 Eigenvalues --- 0.16676 0.17742 0.19003 0.20238 0.21115 Eigenvalues --- 0.21991 0.22357 0.22860 0.23043 0.23902 Eigenvalues --- 0.24021 0.24309 0.24566 0.24737 0.25004 Eigenvalues --- 0.25037 0.25664 0.25968 0.26385 0.27858 Eigenvalues --- 0.29104 0.30118 0.30566 0.31199 0.32232 Eigenvalues --- 0.32637 0.33282 0.34398 0.34782 0.34989 Eigenvalues --- 0.35089 0.35192 0.35248 0.35368 0.35420 Eigenvalues --- 0.35460 0.35478 0.35628 0.35735 0.35805 Eigenvalues --- 0.35997 0.36063 0.36520 0.40569 0.41733 Eigenvalues --- 0.42166 0.42550 0.43844 0.45827 0.46647 Eigenvalues --- 0.46682 0.47877 0.48641 0.48912 0.50148 Eigenvalues --- 0.50804 0.51191 0.51984 0.52632 0.53690 Eigenvalues --- 0.55301 0.56728 0.57335 0.58230 0.61235 Eigenvalues --- 0.64539 0.67515 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.29919602D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33325 0.66675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.530293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726318 5.241529 7.313106 2 9 0 -1.081847 8.017288 3.886946 3 9 0 3.941711 9.708328 4.064337 4 8 0 3.113890 5.632907 4.849563 5 1 0 3.282440 5.418425 3.910362 6 7 0 5.207408 7.486104 0.927536 7 7 0 4.350307 6.048705 2.434495 8 7 0 4.957688 7.084118 3.062188 9 7 0 2.066901 7.504824 8.473768 10 7 0 -0.539610 9.410716 15.374315 11 6 0 4.524164 6.338784 1.157591 12 6 0 5.457648 7.928318 2.149236 13 6 0 4.960717 7.154476 4.513422 14 6 0 3.562383 6.916822 5.053803 15 6 0 2.450039 8.030576 4.955243 16 6 0 1.092113 7.559655 4.616795 17 6 0 0.152622 8.435642 4.211342 18 6 0 0.395122 9.854255 4.354336 19 6 0 1.684806 10.264473 4.333413 20 6 0 2.693114 9.394721 4.472224 21 6 0 3.119000 7.538245 6.306817 22 6 0 2.337724 6.872007 7.368994 23 6 0 1.066208 5.465749 8.879151 24 6 0 1.345632 6.720363 9.345929 25 6 0 0.942369 7.281866 10.649950 26 6 0 0.409216 6.470503 11.659478 27 6 0 0.024319 7.012875 12.874909 28 6 0 0.174973 8.386318 13.099476 29 6 0 0.713144 9.206774 12.102031 30 6 0 1.092434 8.653122 10.889317 31 6 0 -0.220132 8.952832 14.357574 32 1 0 4.145147 5.699438 0.373689 33 1 0 5.983101 8.833354 2.414266 34 1 0 0.855984 6.508022 4.712411 35 1 0 -0.443493 10.491797 4.629476 36 1 0 3.764735 8.310587 6.711811 37 1 0 0.507993 4.673817 9.356485 38 1 0 0.300890 5.402537 11.506716 39 1 0 -0.386188 6.377441 13.651179 40 1 0 0.830478 10.269962 12.278157 41 1 0 1.509572 9.282294 10.112337 42 1 0 5.360211 8.120744 4.807187 43 1 0 5.603748 6.364682 4.909639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227734 0.000000 3 F 5.951029 5.303510 0.000000 4 O 2.854396 4.920987 4.232129 0.000000 5 H 3.745861 5.079532 4.342995 0.978013 0.000000 6 N 7.611281 6.971011 4.047195 4.816580 4.108290 7 N 5.598008 5.957620 4.026931 2.744844 1.927635 8 N 5.648645 6.166606 2.987137 2.949630 2.510057 9 N 2.566250 5.587143 5.273843 4.211309 5.162874 10 N 9.354124 11.584270 12.169076 11.763941 12.726691 11 C 6.849984 6.457099 4.488012 4.014697 3.157006 12 C 6.914276 6.767019 3.022269 4.248986 3.759342 13 C 4.686036 6.135919 2.786074 2.416388 2.488807 14 C 3.358897 4.913395 2.985872 1.375245 1.905523 15 C 3.723181 3.689940 2.415294 2.490117 2.933939 16 C 3.611927 2.338421 3.611400 2.802520 3.143477 17 C 4.722268 1.343193 3.999817 4.126955 4.357746 18 C 5.639472 2.402986 3.561416 5.045466 5.311338 19 C 5.840399 3.592150 2.339940 4.874432 5.120116 20 C 5.123896 4.060813 1.350450 3.804034 4.058808 21 C 2.868290 4.871588 3.227201 2.398735 3.203645 22 C 1.742240 5.012962 4.640931 2.912960 3.868788 23 C 1.714210 6.003882 7.032099 4.523109 5.440844 24 C 2.542487 6.113523 6.600210 4.952434 5.915375 25 C 3.988995 7.097641 7.632435 6.409295 7.373628 26 C 4.704900 8.063998 8.980434 7.375078 8.331332 27 C 6.080141 9.111308 10.011873 8.709532 9.670612 28 C 6.765977 9.305186 9.877740 9.180390 10.144188 29 C 6.299484 8.492614 8.676389 8.434121 9.383833 30 C 4.982977 7.359686 7.470755 7.048873 7.997825 31 C 8.196766 10.547599 11.128452 10.608482 11.571702 32 H 7.363146 6.710952 5.452840 4.593622 3.651203 33 H 7.417550 7.262799 2.766873 4.940233 4.603652 34 H 3.020778 2.591228 4.492623 2.425443 2.778164 35 H 6.282934 2.661210 4.490347 6.025962 6.335519 36 H 3.733071 5.617406 2.999019 3.325889 4.055283 37 H 2.445815 6.604713 8.071155 5.293666 6.157293 38 H 4.432170 8.173724 9.337259 7.230749 8.160544 39 H 6.776735 9.925385 11.033269 9.501227 10.452849 40 H 7.123159 8.896288 8.801252 9.049876 9.978453 41 H 4.920412 6.860845 6.532619 6.602170 7.519112 42 H 5.270169 6.508276 2.254859 3.352176 3.524763 43 H 4.698147 6.962341 3.828429 2.595862 2.698597 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618689 6.149702 0.000000 10 N 15.666581 14.235637 13.682903 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401098 12 C 1.323149 2.200119 1.340192 7.188617 14.596826 13 C 3.609627 2.432543 1.452941 4.917444 12.381568 14 C 4.478422 2.869709 2.437498 3.778673 11.382391 15 C 4.911410 3.727332 3.281424 3.578160 10.927024 16 C 5.527358 4.202527 4.193520 3.978625 11.036901 17 C 6.102120 5.145407 5.122093 4.764363 11.226839 18 C 6.364683 5.814765 5.491841 5.028358 11.068441 19 C 5.632766 5.336992 4.737344 4.990410 11.295063 20 C 4.746504 4.253757 3.529219 4.469475 11.371296 21 C 5.770687 4.327785 3.756943 2.409088 9.955456 22 C 7.078458 5.392364 5.045570 1.301664 8.877459 23 C 9.190187 7.256633 7.183299 2.307281 7.767147 24 C 9.293493 7.566183 7.257043 1.377053 6.865390 25 C 10.618738 8.979334 8.586969 2.459685 5.389609 26 C 11.799520 10.040440 9.745693 3.737177 4.831680 27 C 13.031810 11.342224 10.983292 4.876905 3.509229 28 C 13.201966 11.689297 11.194518 5.074800 2.595171 29 C 12.166694 10.801093 10.209828 4.230081 3.509819 30 C 10.841218 9.427658 8.869381 2.846586 4.832466 31 C 14.559375 13.095140 12.565336 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555104 16.147424 33 H 2.151080 3.228111 2.128638 7.336156 14.520399 34 H 5.849514 4.196447 4.458599 4.075259 11.137751 35 H 7.393999 6.894891 6.575821 5.477469 10.799516 36 H 6.018214 4.873852 4.030770 2.576119 9.735331 37 H 10.051897 8.035399 8.076355 3.350222 7.729810 38 H 11.846274 9.955928 9.788950 4.091110 5.632963 39 H 13.943045 12.180166 11.882051 5.839026 3.491918 40 H 12.479743 11.274125 10.588558 4.862932 3.493084 41 H 10.062845 8.801996 8.150220 2.480912 5.648367 42 H 3.934184 3.308009 2.069213 4.966795 12.171118 43 H 4.155937 2.792363 2.085199 5.149002 12.511140 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612708 1.517837 0.000000 15 C 4.646107 4.114589 2.695600 1.577171 0.000000 16 C 5.023504 5.028186 3.891137 2.589680 1.476576 17 C 5.729973 5.714277 4.985019 3.826621 2.448590 18 C 6.294975 5.848150 5.306484 4.375992 2.812397 19 C 5.792999 4.945966 4.520628 3.905256 2.441833 20 C 4.866034 3.897339 3.187855 2.689581 1.467407 21 C 5.470623 4.786116 2.599128 1.467242 1.586395 22 C 6.606540 6.172162 3.887695 2.619524 2.679755 23 C 8.505418 8.404804 6.089219 4.792680 4.887778 24 C 8.791903 8.376170 6.050655 4.834762 4.713226 25 C 10.189384 9.647165 7.336234 6.189878 5.938293 26 C 11.280062 10.865385 8.500006 7.333254 7.179524 27 C 12.569748 12.058158 9.710950 8.584685 8.345115 28 C 12.873091 12.166518 9.906619 8.852503 8.463510 29 C 11.938594 11.099680 8.935368 7.939746 7.448277 30 C 10.575416 9.796400 7.606681 6.570282 6.119141 31 C 14.268187 13.502975 11.268657 10.247581 9.817546 32 H 1.080240 3.137377 4.463146 4.870842 5.412784 33 H 3.151286 1.079551 2.875823 4.062035 4.425330 34 H 5.110865 5.455494 4.160088 2.758308 2.217690 35 H 7.347048 6.895395 6.352689 5.385864 3.812645 36 H 5.942566 4.881513 2.756788 2.175434 2.211868 37 H 9.280281 9.329271 7.031051 5.733537 5.866030 38 H 11.216817 10.978805 8.584255 7.387183 7.378837 39 H 13.423963 12.994242 10.615638 9.476128 9.294963 40 H 12.359793 11.379325 9.330394 8.420104 7.827062 41 H 9.896439 8.990636 6.912732 5.949643 5.389518 42 H 4.146554 2.666688 1.086079 2.177712 2.915330 43 H 3.904361 3.175867 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639109 3.741087 4.073769 3.658353 2.644544 22 C 3.098225 4.146129 4.664297 4.598899 3.857676 23 C 4.748977 5.607436 6.339029 6.638836 6.124103 24 C 4.809718 5.543414 5.969987 6.148258 5.720219 25 C 6.041403 6.588670 6.822860 7.024656 6.759702 26 C 7.159049 7.707291 8.050781 8.348207 8.088502 27 C 8.344795 8.780553 8.989500 9.289094 9.132403 28 C 8.572070 8.888298 8.870218 9.091255 9.043638 29 C 7.673681 7.948069 7.781205 7.900271 7.884768 30 C 6.367119 6.747288 6.680939 6.776964 6.655166 31 C 9.927019 10.166241 10.062598 10.287517 10.315155 32 H 5.548457 6.176945 6.868096 6.524740 5.706269 33 H 5.513185 6.114094 6.002634 4.920017 3.921013 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477916 4.394923 4.392595 3.714909 2.709145 37 H 5.579777 6.383581 7.202164 7.607337 7.135663 38 H 7.262933 7.902163 8.425153 8.775530 8.434711 39 H 9.230552 9.676622 9.956403 10.306250 10.140971 40 H 8.130848 8.300465 7.946653 7.990549 8.072674 41 H 5.774317 6.113908 5.892683 5.864414 5.764052 42 H 4.309028 5.251016 5.278469 4.281195 2.974663 43 H 4.676384 5.872927 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475933 0.000000 26 C 6.093766 4.721081 3.028431 2.508349 1.400610 27 C 7.279623 5.973843 4.409673 3.779568 2.421903 28 C 7.451627 6.309442 5.209143 4.270241 2.794439 29 C 6.492815 5.521960 4.950442 3.765419 2.422056 30 C 5.133150 4.137124 3.768395 2.486305 1.400057 31 C 8.829811 7.727401 6.620237 5.705446 4.229659 32 H 6.295728 7.319561 9.048610 9.454135 10.879495 33 H 5.003232 6.456391 8.792686 8.603418 9.779703 34 H 2.953765 3.063571 4.300261 4.664154 5.988377 35 H 4.922224 5.323814 6.752783 6.298381 6.962067 36 H 1.085130 2.130202 4.480236 3.914007 4.953076 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288239 4.840329 2.737482 2.738093 2.162735 39 H 8.220308 6.865139 5.070788 4.653167 3.404470 40 H 6.953885 6.157741 5.889760 4.632817 3.404746 41 H 4.484858 3.744496 4.035261 2.679132 2.147664 42 H 2.758844 4.154229 6.486011 6.219171 7.372850 43 H 3.082747 4.119796 6.095438 6.159443 7.451232 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913050 13.228259 13.598796 12.713538 11.341152 33 H 11.051028 12.175643 12.169959 11.034704 9.786603 34 H 6.961519 8.220275 8.621753 7.868300 6.543052 35 H 8.143638 8.961524 8.749654 7.669953 6.702642 36 H 6.254985 7.325200 7.327646 6.258581 4.970924 37 H 2.922605 4.252581 5.282381 5.303566 4.304186 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613335 9.735875 9.783622 8.717192 7.449137 43 H 8.517904 9.746574 10.031552 9.150191 7.832334 31 32 33 34 35 31 C 0.000000 32 H 15.006308 0.000000 33 H 13.458714 4.166948 0.000000 34 H 10.008211 5.504263 6.080787 0.000000 35 H 9.851609 7.882515 6.997049 4.191178 0.000000 36 H 8.645771 6.865464 4.864496 3.963291 5.177159 37 H 6.622011 9.745327 9.771027 5.005280 7.556376 38 H 4.582952 11.781797 11.257472 6.905997 8.587846 39 H 2.675669 14.045797 13.147911 9.025608 9.915761 40 H 2.676301 13.175473 11.220950 8.449459 7.757225 41 H 4.595918 10.706278 8.914837 6.105977 5.944672 42 H 11.092452 5.195672 2.573301 4.785176 6.271877 43 H 11.396472 4.810915 3.530600 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591365 2.279785 0.000000 39 H 8.313967 4.705985 2.453821 0.000000 40 H 6.590390 6.321156 4.956553 4.303159 0.000000 41 H 4.194468 4.776247 4.296245 4.955348 2.475365 42 H 2.491821 7.491424 8.824345 10.690013 8.997389 43 H 3.227435 6.971383 8.518653 10.596887 9.608870 41 42 43 41 H 0.000000 42 H 6.657419 0.000000 43 H 7.234833 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258439 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8541895651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8200421169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2342 1466. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1950 1825. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001345 -0.000000270 -0.000000129 2 9 -0.000000132 -0.000001653 0.000000040 3 9 -0.000001281 0.000001100 0.000000163 4 8 0.000001068 0.000000551 -0.000000097 5 1 0.000001211 0.000000804 -0.000000106 6 7 0.000000072 0.000002054 0.000000030 7 7 0.000000881 0.000001491 -0.000000037 8 7 0.000000300 0.000001748 -0.000000121 9 7 0.000000017 -0.000000118 0.000000025 10 7 -0.000001047 -0.000001897 0.000000228 11 6 0.000000697 0.000001589 -0.000000053 12 6 -0.000000260 0.000002112 0.000000041 13 6 0.000000257 0.000001665 -0.000000094 14 6 0.000000477 0.000000987 -0.000000009 15 6 -0.000000183 0.000000356 -0.000000036 16 6 -0.000000069 -0.000000478 -0.000000030 17 6 -0.000000653 -0.000000954 0.000000037 18 6 -0.000001215 -0.000000941 0.000000105 19 6 -0.000001304 -0.000000295 0.000000167 20 6 -0.000001148 0.000000588 0.000000040 21 6 0.000000050 0.000000551 0.000000037 22 6 0.000000356 0.000000040 -0.000000041 23 6 0.000001176 -0.000000699 -0.000000104 24 6 0.000000512 -0.000000593 -0.000000055 25 6 0.000000200 -0.000000844 -0.000000073 26 6 0.000000588 -0.000001233 0.000000008 27 6 0.000000333 -0.000001336 0.000000048 28 6 -0.000000490 -0.000001416 0.000000204 29 6 -0.000000958 -0.000001178 0.000000173 30 6 -0.000000580 -0.000000764 0.000000077 31 6 -0.000000633 -0.000001905 -0.000000341 32 1 0.000001045 0.000001438 -0.000000109 33 1 -0.000000699 0.000002364 0.000000045 34 1 0.000000594 -0.000000703 -0.000000038 35 1 -0.000001683 -0.000001329 0.000000145 36 1 -0.000000405 0.000000917 0.000000024 37 1 0.000001663 -0.000001057 -0.000000143 38 1 0.000001257 -0.000001317 -0.000000113 39 1 0.000000727 -0.000001775 -0.000000098 40 1 -0.000001503 -0.000001029 0.000000116 41 1 -0.000000958 -0.000000540 0.000000089 42 1 -0.000000288 0.000001918 0.000000034 43 1 0.000000662 0.000002047 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000890 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 0.000000041 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 108 DE= -5.50D-11 DEPred=-3.53D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00165 0.00264 0.00298 0.00968 0.01085 Eigenvalues --- 0.01222 0.01393 0.01516 0.01592 0.01811 Eigenvalues --- 0.01887 0.01907 0.01985 0.02045 0.02099 Eigenvalues --- 0.02111 0.02138 0.02152 0.02161 0.02193 Eigenvalues --- 0.02206 0.02212 0.02229 0.02271 0.02400 Eigenvalues --- 0.02466 0.02510 0.02554 0.02592 0.02742 Eigenvalues --- 0.02817 0.03464 0.04734 0.05338 0.05431 Eigenvalues --- 0.05718 0.05924 0.06565 0.06852 0.07334 Eigenvalues --- 0.07473 0.08396 0.09074 0.10094 0.12181 Eigenvalues --- 0.13070 0.15008 0.15761 0.15888 0.15961 Eigenvalues --- 0.15999 0.16002 0.16006 0.16043 0.16126 Eigenvalues --- 0.16635 0.17659 0.18993 0.20282 0.21104 Eigenvalues --- 0.21992 0.22267 0.22870 0.23042 0.23929 Eigenvalues --- 0.24017 0.24312 0.24472 0.24694 0.24986 Eigenvalues --- 0.25024 0.25666 0.25951 0.26331 0.27767 Eigenvalues --- 0.29041 0.29962 0.30524 0.31237 0.32400 Eigenvalues --- 0.32687 0.33264 0.34297 0.34756 0.34990 Eigenvalues --- 0.35048 0.35185 0.35246 0.35364 0.35420 Eigenvalues --- 0.35472 0.35476 0.35651 0.35743 0.35809 Eigenvalues --- 0.35998 0.36059 0.36570 0.40539 0.41688 Eigenvalues --- 0.42202 0.42552 0.44393 0.45827 0.46359 Eigenvalues --- 0.46675 0.47872 0.48653 0.48695 0.50097 Eigenvalues --- 0.50442 0.51131 0.51925 0.52633 0.53701 Eigenvalues --- 0.55102 0.56756 0.57373 0.58184 0.61241 Eigenvalues --- 0.64577 0.67603 1.28521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.24761510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64556934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77268 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 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-0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.685414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726315 5.241531 7.313106 2 9 0 -1.081844 8.017291 3.886931 3 9 0 3.941716 9.708329 4.064346 4 8 0 3.113886 5.632909 4.849564 5 1 0 3.282440 5.418426 3.910364 6 7 0 5.207405 7.486102 0.927539 7 7 0 4.350311 6.048700 2.434498 8 7 0 4.957688 7.084116 3.062191 9 7 0 2.066896 7.504826 8.473767 10 7 0 -0.539600 9.410710 15.374322 11 6 0 4.524166 6.338780 1.157594 12 6 0 5.457643 7.928319 2.149238 13 6 0 4.960716 7.154475 4.513424 14 6 0 3.562381 6.916823 5.053805 15 6 0 2.450038 8.030579 4.955242 16 6 0 1.092113 7.559658 4.616792 17 6 0 0.152624 8.435645 4.211332 18 6 0 0.395125 9.854258 4.354322 19 6 0 1.684810 10.264476 4.333404 20 6 0 2.693116 9.394723 4.472223 21 6 0 3.118997 7.538247 6.306817 22 6 0 2.337719 6.872009 7.368993 23 6 0 1.066205 5.465751 8.879150 24 6 0 1.345628 6.720365 9.345929 25 6 0 0.942367 7.281866 10.649951 26 6 0 0.409221 6.470502 11.659481 27 6 0 0.024327 7.012872 12.874914 28 6 0 0.174977 8.386316 13.099480 29 6 0 0.713140 9.206773 12.102033 30 6 0 1.092428 8.653123 10.889317 31 6 0 -0.220125 8.952827 14.357580 32 1 0 4.145152 5.699431 0.373693 33 1 0 5.983093 8.833356 2.414267 34 1 0 0.855982 6.508026 4.712410 35 1 0 -0.443491 10.491801 4.629454 36 1 0 3.764733 8.310588 6.711812 37 1 0 0.507991 4.673818 9.356485 38 1 0 0.300899 5.402534 11.506719 39 1 0 -0.386174 6.377437 13.651185 40 1 0 0.830470 10.269962 12.278158 41 1 0 1.509560 9.282296 10.112336 42 1 0 5.360211 8.120743 4.807190 43 1 0 5.603745 6.364680 4.909642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227740 0.000000 3 F 5.951027 5.303512 0.000000 4 O 2.854395 4.920985 4.232129 0.000000 5 H 3.745860 5.079530 4.342997 0.978013 0.000000 6 N 7.611278 6.970998 4.047199 4.816578 4.108287 7 N 5.598007 5.957618 4.026938 2.744844 1.927634 8 N 5.648644 6.166600 2.987140 2.949629 2.510056 9 N 2.566250 5.587150 5.273838 4.211308 5.162874 10 N 9.354124 11.584291 12.169073 11.763940 12.726691 11 C 6.849982 6.457091 4.488019 4.014696 3.157005 12 C 6.914273 6.767007 3.022269 4.248983 3.759340 13 C 4.686035 6.135917 2.786073 2.416388 2.488806 14 C 3.358897 4.913395 2.985871 1.375245 1.905523 15 C 3.723182 3.689940 2.415294 2.490117 2.933941 16 C 3.611930 2.338421 3.611401 2.802519 3.143477 17 C 4.722274 1.343193 3.999818 4.126953 4.357745 18 C 5.639479 2.402986 3.561416 5.045465 5.311336 19 C 5.840404 3.592151 2.339940 4.874432 5.120116 20 C 5.123897 4.060813 1.350450 3.804034 4.058809 21 C 2.868290 4.871590 3.227197 2.398734 3.203645 22 C 1.742240 5.012966 4.640927 2.912959 3.868788 23 C 1.714210 6.003892 7.032096 4.523108 5.440843 24 C 2.542487 6.113533 6.600206 4.952434 5.915374 25 C 3.988995 7.097655 7.632431 6.409294 7.373628 26 C 4.704900 8.064016 8.980430 7.375077 8.331331 27 C 6.080141 9.111328 10.011870 8.709531 9.670611 28 C 6.765977 9.305204 9.877737 9.180390 10.144188 29 C 6.299484 8.492628 8.676386 8.434121 9.383833 30 C 4.982977 7.359697 7.470752 7.048873 7.997826 31 C 8.196765 10.547619 11.128448 10.608480 11.571701 32 H 7.363144 6.710946 5.452849 4.593620 3.651202 33 H 7.417546 7.262785 2.766868 4.940231 4.603649 34 H 3.020779 2.591228 4.492625 2.425443 2.778166 35 H 6.282944 2.661209 4.490347 6.025962 6.335518 36 H 3.733070 5.617408 2.999013 3.325889 4.055283 37 H 2.445815 6.604726 8.071153 5.293665 6.157292 38 H 4.432170 8.173744 9.337255 7.230746 8.160543 39 H 6.776735 9.925408 11.033266 9.501225 10.452848 40 H 7.123159 8.896300 8.801250 9.049877 9.978454 41 H 4.920412 6.860851 6.532616 6.602171 7.519113 42 H 5.270168 6.508275 2.254856 3.352176 3.524762 43 H 4.698145 6.962339 3.828427 2.595861 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618690 6.149702 0.000000 10 N 15.666580 14.235638 13.682902 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401099 12 C 1.323149 2.200119 1.340192 7.188615 14.596824 13 C 3.609627 2.432543 1.452941 4.917444 12.381566 14 C 4.478421 2.869710 2.437498 3.778673 11.382390 15 C 4.911407 3.727335 3.281424 3.578160 10.927027 16 C 5.527352 4.202529 4.193518 3.978627 11.036908 17 C 6.102109 5.145407 5.122089 4.764370 11.226855 18 C 6.364671 5.814764 5.491836 5.028367 11.068462 19 C 5.632757 5.336994 4.737341 4.990417 11.295078 20 C 4.746501 4.253761 3.529218 4.469476 11.371300 21 C 5.770685 4.327786 3.756943 2.409088 9.955456 22 C 7.078456 5.392365 5.045570 1.301664 8.877458 23 C 9.190184 7.256633 7.183298 2.307281 7.767147 24 C 9.293491 7.566183 7.257042 1.377053 6.865389 25 C 10.618736 8.979334 8.586968 2.459685 5.389609 26 C 11.799517 10.040439 9.745691 3.737177 4.831680 27 C 13.031808 11.342224 10.983290 4.876905 3.509228 28 C 13.201964 11.689298 11.194518 5.074800 2.595171 29 C 12.166694 10.801095 10.209829 4.230082 3.509818 30 C 10.841218 9.427661 8.869382 2.846587 4.832465 31 C 14.559373 13.095140 12.565335 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555104 16.147426 33 H 2.151080 3.228110 2.128638 7.336152 14.520396 34 H 5.849510 4.196451 4.458599 4.075258 11.137755 35 H 7.393986 6.894890 6.575817 5.477482 10.799546 36 H 6.018213 4.873853 4.030770 2.576119 9.735329 37 H 10.051894 8.035398 8.076354 3.350222 7.729810 38 H 11.846270 9.955926 9.788946 4.091109 5.632962 39 H 13.943042 12.180165 11.882048 5.839025 3.491918 40 H 12.479743 11.274128 10.588560 4.862933 3.493084 41 H 10.062846 8.802000 8.150223 2.480913 5.648367 42 H 3.934185 3.308009 2.069213 4.966796 12.171116 43 H 4.155938 2.792361 2.085199 5.149002 12.511136 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612706 1.517837 0.000000 15 C 4.646108 4.114584 2.695601 1.577172 0.000000 16 C 5.023503 5.028179 3.891137 2.589680 1.476576 17 C 5.729968 5.714266 4.985018 3.826620 2.448590 18 C 6.294969 5.848138 5.306483 4.375992 2.812397 19 C 5.792996 4.945956 4.520628 3.905256 2.441834 20 C 4.866035 3.897334 3.187855 2.689581 1.467407 21 C 5.470623 4.786114 2.599128 1.467241 1.586395 22 C 6.606539 6.172160 3.887695 2.619523 2.679756 23 C 8.505416 8.404802 6.089217 4.792679 4.887780 24 C 8.791902 8.376167 6.050654 4.834762 4.713227 25 C 10.189384 9.647162 7.336233 6.189878 5.938295 26 C 11.280060 10.865382 8.500003 7.333252 7.179526 27 C 12.569747 12.058155 9.710947 8.584684 8.345118 28 C 12.873091 12.166516 9.906618 8.852503 8.463513 29 C 11.938595 11.099679 8.935369 7.939746 7.448279 30 C 10.575417 9.796399 7.606682 6.570283 6.119143 31 C 14.268187 13.502973 11.268655 10.247580 9.817549 32 H 1.080240 3.137377 4.463146 4.870843 5.412786 33 H 3.151287 1.079551 2.875823 4.062032 4.425323 34 H 5.110865 5.455490 4.160088 2.758308 2.217690 35 H 7.347041 6.895382 6.352689 5.385866 3.812645 36 H 5.942567 4.881511 2.756788 2.175434 2.211868 37 H 9.280279 9.329268 7.031050 5.733536 5.866032 38 H 11.216815 10.978800 8.584251 7.387181 7.378839 39 H 13.423962 12.994238 10.615634 9.476126 9.294966 40 H 12.359795 11.379325 9.330396 8.420105 7.827064 41 H 9.896441 8.990636 6.912736 5.949645 5.389518 42 H 4.146554 2.666689 1.086079 2.177713 2.915331 43 H 3.904360 3.175869 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639110 3.741089 4.073772 3.658357 2.644544 22 C 3.098227 4.146133 4.664303 4.598904 3.857676 23 C 4.748981 5.607445 6.339039 6.638843 6.124105 24 C 4.809722 5.543422 5.969999 6.148266 5.720220 25 C 6.041407 6.588681 6.822875 7.024667 6.759704 26 C 7.159056 7.707306 8.050799 8.348220 8.088506 27 C 8.344802 8.780569 8.989520 9.289108 9.132407 28 C 8.572077 8.888313 8.870237 9.091268 9.043642 29 C 7.673686 7.948081 7.781221 7.900283 7.884772 30 C 6.367122 6.747297 6.680952 6.776974 6.655169 31 C 9.927026 10.166256 10.062618 10.287531 10.315160 32 H 5.548457 6.176942 6.868092 6.524739 5.706271 33 H 5.513176 6.114081 6.002619 4.920003 3.921003 34 H 1.082050 2.112228 3.396746 3.865426 3.430127 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477916 4.394925 4.392599 3.714913 2.709145 37 H 5.579782 6.383591 7.202176 7.607345 7.135666 38 H 7.262941 7.902179 8.425172 8.775542 8.434714 39 H 9.230560 9.676640 9.956424 10.306264 10.140975 40 H 8.130851 8.300475 7.946668 7.990560 8.072677 41 H 5.774318 6.113914 5.892693 5.864422 5.764054 42 H 4.309028 5.251016 5.278469 4.281196 2.974664 43 H 4.676383 5.872926 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475933 0.000000 26 C 6.093766 4.721081 3.028431 2.508349 1.400610 27 C 7.279622 5.973842 4.409673 3.779568 2.421903 28 C 7.451627 6.309442 5.209143 4.270241 2.794439 29 C 6.492816 5.521960 4.950442 3.765419 2.422056 30 C 5.133151 4.137125 3.768395 2.486305 1.400057 31 C 8.829810 7.727400 6.620237 5.705446 4.229658 32 H 6.295728 7.319561 9.048609 9.454134 10.879495 33 H 5.003229 6.456388 8.792683 8.603415 9.779700 34 H 2.953764 3.063570 4.300262 4.664154 5.988379 35 H 4.922230 5.323824 6.752799 6.298398 6.962088 36 H 1.085130 2.130203 4.480235 3.914007 4.953076 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288237 4.840328 2.737482 2.738093 2.162735 39 H 8.220307 6.865139 5.070788 4.653167 3.404470 40 H 6.953886 6.157742 5.889760 4.632817 3.404746 41 H 4.484860 3.744497 4.035261 2.679132 2.147664 42 H 2.758845 4.154230 6.486010 6.219171 7.372850 43 H 3.082748 4.119796 6.095436 6.159441 7.451230 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720411 32 H 11.913049 13.228259 13.598797 12.713540 11.341154 33 H 11.051023 12.175639 12.169956 11.034702 9.786601 34 H 6.961523 8.220279 8.621756 7.868301 6.543052 35 H 8.143663 8.961552 8.749681 7.669976 6.702662 36 H 6.254983 7.325198 7.327645 6.258582 4.970925 37 H 2.922605 4.252581 5.282381 5.303566 4.304186 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613332 9.735872 9.783621 8.717193 7.449139 43 H 8.517899 9.746569 10.031549 9.150191 7.832335 31 32 33 34 35 31 C 0.000000 32 H 15.006309 0.000000 33 H 13.458711 4.166948 0.000000 34 H 10.008214 5.504265 6.080781 0.000000 35 H 9.851638 7.882509 6.997033 4.191178 0.000000 36 H 8.645769 6.865465 4.864494 3.963290 5.177166 37 H 6.622011 9.745326 9.771023 5.005282 7.556393 38 H 4.582952 11.781795 11.257467 6.906002 8.587871 39 H 2.675668 14.045796 13.147906 9.025613 9.915791 40 H 2.676301 13.175475 11.220949 8.449459 7.757247 41 H 4.595917 10.706280 8.914836 6.105976 5.944687 42 H 11.092450 5.195672 2.573301 4.785177 6.271879 43 H 11.396468 4.810913 3.530604 4.754020 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591362 2.279786 0.000000 39 H 8.313964 4.705985 2.453821 0.000000 40 H 6.590391 6.321155 4.956552 4.303159 0.000000 41 H 4.194471 4.776246 4.296245 4.955347 2.475365 42 H 2.491822 7.491423 8.824340 10.690009 8.997392 43 H 3.227436 6.971380 8.518646 10.596880 9.608871 41 42 43 41 H 0.000000 42 H 6.657424 0.000000 43 H 7.234836 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258437 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8540056543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8198582106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3309 2665. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2233 211. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001291 -0.000000224 -0.000000106 2 9 -0.000000273 -0.000001671 0.000000037 3 9 -0.000001231 0.000001135 0.000000077 4 8 0.000001075 0.000000588 -0.000000092 5 1 0.000001211 0.000000799 -0.000000100 6 7 0.000000046 0.000001986 -0.000000056 7 7 0.000000797 0.000001485 -0.000000069 8 7 0.000000273 0.000001721 -0.000000016 9 7 0.000000118 -0.000000147 0.000000052 10 7 -0.000000994 -0.000001987 0.000000012 11 6 0.000000732 0.000001662 -0.000000086 12 6 -0.000000174 0.000002092 0.000000033 13 6 0.000000234 0.000001674 -0.000000005 14 6 0.000000442 0.000001028 -0.000000089 15 6 -0.000000307 0.000000085 0.000000067 16 6 0.000000039 -0.000000517 -0.000000028 17 6 -0.000000443 -0.000001037 0.000000027 18 6 -0.000001299 -0.000000766 0.000000139 19 6 -0.000001605 -0.000000153 0.000000178 20 6 -0.000000870 0.000000466 0.000000028 21 6 -0.000000067 0.000000591 0.000000026 22 6 0.000000475 0.000000053 -0.000000085 23 6 0.000001180 -0.000000712 -0.000000075 24 6 0.000000464 -0.000000616 -0.000000040 25 6 0.000000183 -0.000000910 0.000000003 26 6 0.000000626 -0.000001236 -0.000000093 27 6 0.000000299 -0.000001660 -0.000000121 28 6 -0.000000416 -0.000001429 -0.000000024 29 6 -0.000000805 -0.000001022 0.000000007 30 6 -0.000000566 -0.000000817 0.000000051 31 6 -0.000000840 -0.000001592 0.000000355 32 1 0.000001058 0.000001458 -0.000000090 33 1 -0.000000698 0.000002387 0.000000049 34 1 0.000000621 -0.000000599 -0.000000068 35 1 -0.000001628 -0.000001362 0.000000181 36 1 -0.000000408 0.000000927 0.000000029 37 1 0.000001634 -0.000001051 -0.000000157 38 1 0.000001189 -0.000001252 -0.000000122 39 1 0.000000630 -0.000001787 -0.000000048 40 1 -0.000001464 -0.000001016 0.000000163 41 1 -0.000000913 -0.000000532 0.000000110 42 1 -0.000000304 0.000001910 0.000000022 43 1 0.000000687 0.000002045 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000067 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 109 DE= -4.09D-12 DEPred=-1.69D-12 R= 2.43D+00 Trust test= 2.43D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00119 0.00232 0.00268 0.01021 0.01088 Eigenvalues --- 0.01220 0.01456 0.01504 0.01594 0.01810 Eigenvalues --- 0.01888 0.01909 0.02005 0.02049 0.02099 Eigenvalues --- 0.02111 0.02152 0.02158 0.02172 0.02195 Eigenvalues --- 0.02207 0.02212 0.02235 0.02274 0.02397 Eigenvalues --- 0.02463 0.02508 0.02555 0.02578 0.02761 Eigenvalues --- 0.02837 0.03463 0.05063 0.05320 0.05456 Eigenvalues --- 0.05728 0.06028 0.06567 0.06998 0.07360 Eigenvalues --- 0.07613 0.08380 0.09131 0.10060 0.12172 Eigenvalues --- 0.13088 0.15248 0.15756 0.15901 0.15964 Eigenvalues --- 0.16000 0.16003 0.16011 0.16042 0.16127 Eigenvalues --- 0.16679 0.17724 0.19040 0.20221 0.21116 Eigenvalues --- 0.21989 0.22269 0.22853 0.23050 0.23903 Eigenvalues --- 0.24031 0.24310 0.24584 0.24727 0.25005 Eigenvalues --- 0.25030 0.25667 0.25963 0.26407 0.27860 Eigenvalues --- 0.29121 0.30191 0.30667 0.31241 0.32270 Eigenvalues --- 0.32736 0.33276 0.34384 0.34787 0.34989 Eigenvalues --- 0.35075 0.35187 0.35250 0.35366 0.35419 Eigenvalues --- 0.35461 0.35474 0.35637 0.35732 0.35808 Eigenvalues --- 0.35997 0.36060 0.36522 0.40521 0.41611 Eigenvalues --- 0.42150 0.42551 0.44064 0.45831 0.46663 Eigenvalues --- 0.46714 0.47907 0.48732 0.48979 0.50116 Eigenvalues --- 0.50812 0.51286 0.51965 0.52640 0.53617 Eigenvalues --- 0.55218 0.56758 0.57338 0.58262 0.61247 Eigenvalues --- 0.64550 0.67523 1.28471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.14335604D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07411 0.92589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 -0.00000 0.00000 2.77268 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 0.00000 2.73307 R29 2.55777 0.00000 -0.00000 0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.954421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726311 5.241533 7.313104 2 9 0 -1.081846 8.017285 3.886931 3 9 0 3.941711 9.708329 4.064341 4 8 0 3.113888 5.632909 4.849565 5 1 0 3.282442 5.418426 3.910365 6 7 0 5.207409 7.486102 0.927540 7 7 0 4.350313 6.048702 2.434499 8 7 0 4.957690 7.084118 3.062192 9 7 0 2.066896 7.504827 8.473767 10 7 0 -0.539596 9.410710 15.374324 11 6 0 4.524170 6.338780 1.157595 12 6 0 5.457646 7.928319 2.149239 13 6 0 4.960716 7.154477 4.513425 14 6 0 3.562381 6.916824 5.053805 15 6 0 2.450037 8.030578 4.955240 16 6 0 1.092112 7.559655 4.616789 17 6 0 0.152622 8.435641 4.211331 18 6 0 0.395121 9.854255 4.354322 19 6 0 1.684805 10.264473 4.333403 20 6 0 2.693112 9.394722 4.472221 21 6 0 3.118995 7.538249 6.306816 22 6 0 2.337718 6.872011 7.368992 23 6 0 1.066203 5.465752 8.879149 24 6 0 1.345627 6.720365 9.345929 25 6 0 0.942367 7.281867 10.649951 26 6 0 0.409214 6.470503 11.659479 27 6 0 0.024321 7.012873 12.874912 28 6 0 0.174979 8.386315 13.099481 29 6 0 0.713149 9.206772 12.102037 30 6 0 1.092436 8.653122 10.889321 31 6 0 -0.220121 8.952827 14.357581 32 1 0 4.145156 5.699431 0.373694 33 1 0 5.983096 8.833357 2.414268 34 1 0 0.855983 6.508023 4.712407 35 1 0 -0.443496 10.491796 4.629456 36 1 0 3.764729 8.310591 6.711811 37 1 0 0.507988 4.673819 9.356483 38 1 0 0.300886 5.402537 11.506714 39 1 0 -0.386184 6.377439 13.651181 40 1 0 0.830485 10.269959 12.278165 41 1 0 1.509573 9.282294 10.112341 42 1 0 5.360209 8.120746 4.807190 43 1 0 5.603746 6.364684 4.909645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227735 0.000000 3 F 5.951027 5.303511 0.000000 4 O 2.854395 4.920986 4.232129 0.000000 5 H 3.745860 5.079531 4.342996 0.978013 0.000000 6 N 7.611279 6.971003 4.047197 4.816579 4.108288 7 N 5.598007 5.957619 4.026936 2.744844 1.927634 8 N 5.648644 6.166602 2.987139 2.949629 2.510056 9 N 2.566250 5.587151 5.273841 4.211308 5.162874 10 N 9.354124 11.584294 12.169076 11.763940 12.726691 11 C 6.849982 6.457094 4.488016 4.014696 3.157005 12 C 6.914274 6.767011 3.022269 4.248984 3.759341 13 C 4.686036 6.135918 2.786073 2.416388 2.488807 14 C 3.358897 4.913395 2.985871 1.375245 1.905523 15 C 3.723180 3.689940 2.415294 2.490117 2.933940 16 C 3.611927 2.338421 3.611400 2.802519 3.143477 17 C 4.722269 1.343193 3.999818 4.126954 4.357745 18 C 5.639474 2.402986 3.561416 5.045465 5.311337 19 C 5.840400 3.592151 2.339940 4.874432 5.120116 20 C 5.123895 4.060813 1.350450 3.804034 4.058808 21 C 2.868290 4.871589 3.227198 2.398734 3.203645 22 C 1.742240 5.012966 4.640929 2.912959 3.868788 23 C 1.714210 6.003889 7.032097 4.523109 5.440843 24 C 2.542487 6.113533 6.600208 4.952434 5.915374 25 C 3.988995 7.097656 7.632434 6.409294 7.373628 26 C 4.704900 8.064013 8.980433 7.375077 8.331331 27 C 6.080141 9.111326 10.011872 8.709531 9.670611 28 C 6.765977 9.305207 9.877740 9.180390 10.144188 29 C 6.299484 8.492635 8.676389 8.434121 9.383833 30 C 4.982977 7.359705 7.470755 7.048873 7.997826 31 C 8.196765 10.547622 11.128452 10.608480 11.571701 32 H 7.363144 6.710948 5.452845 4.593621 3.651202 33 H 7.417548 7.262789 2.766870 4.940232 4.603650 34 H 3.020777 2.591228 4.492624 2.425443 2.778165 35 H 6.282937 2.661210 4.490347 6.025962 6.335519 36 H 3.733071 5.617407 2.999015 3.325889 4.055283 37 H 2.445815 6.604721 8.071153 5.293665 6.157292 38 H 4.432170 8.173736 9.337258 7.230747 8.160543 39 H 6.776735 9.925403 11.033268 9.501225 10.452847 40 H 7.123160 8.896311 8.801253 9.049877 9.978454 41 H 4.920412 6.860863 6.532619 6.602171 7.519113 42 H 5.270169 6.508276 2.254857 3.352176 3.524762 43 H 4.698147 6.962340 3.828428 2.595861 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618689 6.149702 0.000000 10 N 15.666581 14.235637 13.682901 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401099 12 C 1.323149 2.200119 1.340192 7.188615 14.596824 13 C 3.609627 2.432543 1.452941 4.917443 12.381565 14 C 4.478421 2.869709 2.437498 3.778673 11.382390 15 C 4.911408 3.727334 3.281424 3.578162 10.927029 16 C 5.527354 4.202528 4.193519 3.978629 11.036912 17 C 6.102113 5.145407 5.122091 4.764371 11.226858 18 C 6.364676 5.814765 5.491838 5.028367 11.068463 19 C 5.632761 5.336993 4.737343 4.990416 11.295078 20 C 4.746502 4.253760 3.529219 4.469477 11.371302 21 C 5.770685 4.327786 3.756943 2.409088 9.955455 22 C 7.078457 5.392365 5.045570 1.301664 8.877458 23 C 9.190185 7.256633 7.183298 2.307281 7.767147 24 C 9.293491 7.566183 7.257042 1.377053 6.865389 25 C 10.618737 8.979334 8.586968 2.459685 5.389609 26 C 11.799518 10.040439 9.745691 3.737177 4.831680 27 C 13.031809 11.342224 10.983291 4.876905 3.509229 28 C 13.201965 11.689297 11.194517 5.074800 2.595171 29 C 12.166695 10.801095 10.209828 4.230081 3.509818 30 C 10.841219 9.427660 8.869381 2.846586 4.832465 31 C 14.559374 13.095140 12.565334 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555104 16.147426 33 H 2.151080 3.228110 2.128638 7.336153 14.520396 34 H 5.849510 4.196449 4.458598 4.075262 11.137760 35 H 7.393991 6.894891 6.575819 5.477480 10.799545 36 H 6.018214 4.873853 4.030771 2.576118 9.735328 37 H 10.051895 8.035398 8.076354 3.350222 7.729810 38 H 11.846271 9.955926 9.788948 4.091110 5.632962 39 H 13.943044 12.180165 11.882049 5.839025 3.491918 40 H 12.479744 11.274127 10.588558 4.862932 3.493084 41 H 10.062846 8.801999 8.150221 2.480912 5.648367 42 H 3.934185 3.308009 2.069213 4.966795 12.171114 43 H 4.155938 2.792362 2.085199 5.149001 12.511133 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612707 1.517837 0.000000 15 C 4.646108 4.114586 2.695600 1.577172 0.000000 16 C 5.023503 5.028181 3.891137 2.589680 1.476576 17 C 5.729970 5.714270 4.985019 3.826621 2.448590 18 C 6.294971 5.848143 5.306483 4.375992 2.812397 19 C 5.792997 4.945960 4.520628 3.905256 2.441833 20 C 4.866035 3.897336 3.187855 2.689581 1.467407 21 C 5.470623 4.786115 2.599129 1.467242 1.586395 22 C 6.606539 6.172161 3.887695 2.619524 2.679756 23 C 8.505417 8.404802 6.089218 4.792680 4.887779 24 C 8.791902 8.376168 6.050654 4.834762 4.713228 25 C 10.189384 9.647163 7.336233 6.189878 5.938297 26 C 11.280061 10.865383 8.500004 7.333253 7.179526 27 C 12.569747 12.058156 9.710948 8.584685 8.345119 28 C 12.873092 12.166517 9.906617 8.852503 8.463515 29 C 11.938595 11.099679 8.935366 7.939746 7.448282 30 C 10.575418 9.796399 7.606680 6.570282 6.119146 31 C 14.268187 13.502973 11.268653 10.247580 9.817551 32 H 1.080240 3.137377 4.463146 4.870842 5.412785 33 H 3.151286 1.079551 2.875823 4.062033 4.425325 34 H 5.110864 5.455491 4.160088 2.758308 2.217691 35 H 7.347044 6.895387 6.352689 5.385865 3.812645 36 H 5.942567 4.881512 2.756788 2.175434 2.211868 37 H 9.280279 9.329269 7.031050 5.733536 5.866031 38 H 11.216815 10.978802 8.584253 7.387182 7.378839 39 H 13.423962 12.994239 10.615635 9.476127 9.294966 40 H 12.359795 11.379325 9.330392 8.420104 7.827068 41 H 9.896441 8.990636 6.912731 5.949644 5.389523 42 H 4.146554 2.666689 1.086079 2.177713 2.915331 43 H 3.904361 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639110 3.741088 4.073770 3.658355 2.644543 22 C 3.098227 4.146132 4.664301 4.598902 3.857676 23 C 4.748980 5.607441 6.339035 6.638840 6.124105 24 C 4.809723 5.543422 5.969997 6.148264 5.720221 25 C 6.041410 6.588682 6.822874 7.024666 6.759706 26 C 7.159056 7.707303 8.050794 8.348217 8.088506 27 C 8.344803 8.780568 8.989516 9.289105 9.132408 28 C 8.572080 8.888315 8.870237 9.091269 9.043644 29 C 7.673691 7.948087 7.781225 7.900286 7.884775 30 C 6.367128 6.747303 6.680956 6.776976 6.655172 31 C 9.927029 10.166259 10.062619 10.287531 10.315162 32 H 5.548456 6.176943 6.868094 6.524740 5.706270 33 H 5.513179 6.114086 6.002625 4.920008 3.921007 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326650 36 H 3.477916 4.394924 4.392597 3.714911 2.709145 37 H 5.579781 6.383587 7.202171 7.607341 7.135665 38 H 7.262938 7.902172 8.425164 8.775537 8.434713 39 H 9.230559 9.676636 9.956419 10.306261 10.140975 40 H 8.130859 8.300484 7.946675 7.990565 8.072681 41 H 5.774327 6.113924 5.892701 5.864427 5.764058 42 H 4.309029 5.251016 5.278469 4.281196 2.974664 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475933 0.000000 26 C 6.093766 4.721081 3.028430 2.508349 1.400610 27 C 7.279622 5.973842 4.409673 3.779568 2.421903 28 C 7.451627 6.309442 5.209143 4.270241 2.794439 29 C 6.492815 5.521960 4.950443 3.765419 2.422056 30 C 5.133150 4.137124 3.768396 2.486305 1.400057 31 C 8.829810 7.727400 6.620237 5.705446 4.229658 32 H 6.295728 7.319561 9.048609 9.454134 10.879495 33 H 5.003230 6.456389 8.792684 8.603416 9.779701 34 H 2.953765 3.063572 4.300263 4.664157 5.988383 35 H 4.922227 5.323820 6.752792 6.298394 6.962085 36 H 1.085130 2.130202 4.480235 3.914007 4.953075 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288238 4.840328 2.737481 2.738093 2.162735 39 H 8.220307 6.865139 5.070787 4.653167 3.404470 40 H 6.953885 6.157741 5.889760 4.632817 3.404746 41 H 4.484858 3.744497 4.035261 2.679132 2.147664 42 H 2.758845 4.154230 6.486011 6.219170 7.372849 43 H 3.082748 4.119795 6.095437 6.159440 7.451228 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720411 32 H 11.913049 13.228259 13.598797 12.713541 11.341155 33 H 11.051025 12.175641 12.169957 11.034702 9.786601 34 H 6.961524 8.220281 8.621761 7.868309 6.543059 35 H 8.143656 8.961546 8.749679 7.669979 6.702665 36 H 6.254984 7.325199 7.327644 6.258580 4.970922 37 H 2.922605 4.252581 5.282381 5.303566 4.304187 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613333 9.735872 9.783620 8.717190 7.449136 43 H 8.517900 9.746569 10.031546 9.150186 7.832330 31 32 33 34 35 31 C 0.000000 32 H 15.006309 0.000000 33 H 13.458711 4.166948 0.000000 34 H 10.008219 5.504263 6.080782 0.000000 35 H 9.851637 7.882512 6.997039 4.191178 0.000000 36 H 8.645768 6.865464 4.864495 3.963291 5.177163 37 H 6.622011 9.745325 9.771025 5.005282 7.556386 38 H 4.582952 11.781795 11.257469 6.906001 8.587861 39 H 2.675668 14.045796 13.147908 9.025614 9.915783 40 H 2.676301 13.175477 11.220948 8.449468 7.757254 41 H 4.595917 10.706281 8.914835 6.105985 5.944696 42 H 11.092448 5.195672 2.573301 4.785177 6.271878 43 H 11.396466 4.810914 3.530603 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591365 2.279784 0.000000 39 H 8.313965 4.705984 2.453821 0.000000 40 H 6.590387 6.321156 4.956552 4.303159 0.000000 41 H 4.194466 4.776247 4.296245 4.955347 2.475365 42 H 2.491822 7.491423 8.824343 10.690011 8.997387 43 H 3.227436 6.971381 8.518649 10.596881 9.608865 41 42 43 41 H 0.000000 42 H 6.657418 0.000000 43 H 7.234830 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258436 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8539856139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8198381707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000003 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1591. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2012 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2747 79. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001313 -0.000000253 -0.000000113 2 9 -0.000000266 -0.000001682 0.000000024 3 9 -0.000001174 0.000001163 0.000000118 4 8 0.000001085 0.000000619 -0.000000091 5 1 0.000001219 0.000000783 -0.000000119 6 7 -0.000000001 0.000002017 -0.000000033 7 7 0.000000888 0.000001419 -0.000000093 8 7 0.000000278 0.000001754 0.000000015 9 7 0.000000053 -0.000000141 0.000000014 10 7 -0.000000969 -0.000002015 -0.000000022 11 6 0.000000714 0.000001647 -0.000000086 12 6 -0.000000197 0.000002105 0.000000011 13 6 0.000000225 0.000001689 -0.000000004 14 6 0.000000422 0.000000969 -0.000000056 15 6 -0.000000317 0.000000168 0.000000051 16 6 0.000000047 -0.000000529 0.000000035 17 6 -0.000000445 -0.000000958 0.000000027 18 6 -0.000001278 -0.000000865 0.000000110 19 6 -0.000001613 -0.000000086 0.000000130 20 6 -0.000000959 0.000000396 0.000000085 21 6 -0.000000020 0.000000566 -0.000000002 22 6 0.000000450 0.000000063 -0.000000053 23 6 0.000001217 -0.000000716 -0.000000079 24 6 0.000000469 -0.000000583 -0.000000042 25 6 0.000000168 -0.000000901 0.000000009 26 6 0.000000686 -0.000001231 -0.000000104 27 6 0.000000357 -0.000001701 -0.000000097 28 6 -0.000000400 -0.000001466 -0.000000077 29 6 -0.000000851 -0.000000986 -0.000000054 30 6 -0.000000619 -0.000000840 0.000000019 31 6 -0.000000892 -0.000001520 0.000000490 32 1 0.000001067 0.000001451 -0.000000094 33 1 -0.000000717 0.000002398 0.000000053 34 1 0.000000613 -0.000000595 -0.000000049 35 1 -0.000001626 -0.000001354 0.000000128 36 1 -0.000000408 0.000000925 0.000000029 37 1 0.000001643 -0.000001059 -0.000000149 38 1 0.000001244 -0.000001261 -0.000000099 39 1 0.000000685 -0.000001792 -0.000000012 40 1 -0.000001517 -0.000001001 0.000000155 41 1 -0.000000964 -0.000000524 0.000000086 42 1 -0.000000307 0.000001900 0.000000018 43 1 0.000000697 0.000002029 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000890 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 0.000000039 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 110 DE= -6.82D-12 DEPred=-8.95D-12 R= 7.62D-01 Trust test= 7.62D-01 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00172 0.00268 0.00313 0.00963 0.01083 Eigenvalues --- 0.01219 0.01336 0.01535 0.01593 0.01810 Eigenvalues --- 0.01885 0.01902 0.01985 0.02044 0.02099 Eigenvalues --- 0.02108 0.02131 0.02152 0.02161 0.02193 Eigenvalues --- 0.02207 0.02212 0.02229 0.02271 0.02411 Eigenvalues --- 0.02471 0.02508 0.02546 0.02593 0.02744 Eigenvalues --- 0.02856 0.03467 0.04665 0.05325 0.05447 Eigenvalues --- 0.05711 0.05912 0.06562 0.06844 0.07317 Eigenvalues --- 0.07484 0.08379 0.09068 0.10054 0.12187 Eigenvalues --- 0.13037 0.14985 0.15741 0.15890 0.15961 Eigenvalues --- 0.15998 0.16000 0.16006 0.16042 0.16125 Eigenvalues --- 0.16630 0.17654 0.18968 0.20281 0.21099 Eigenvalues --- 0.21991 0.22259 0.22867 0.23027 0.23916 Eigenvalues --- 0.24011 0.24314 0.24439 0.24730 0.24976 Eigenvalues --- 0.25023 0.25658 0.25952 0.26347 0.27710 Eigenvalues --- 0.29185 0.29953 0.30465 0.31291 0.32399 Eigenvalues --- 0.32772 0.33256 0.34312 0.34766 0.34993 Eigenvalues --- 0.35055 0.35184 0.35243 0.35366 0.35421 Eigenvalues --- 0.35458 0.35474 0.35647 0.35731 0.35807 Eigenvalues --- 0.35999 0.36057 0.36587 0.40466 0.41670 Eigenvalues --- 0.42130 0.42553 0.44151 0.45829 0.46470 Eigenvalues --- 0.46677 0.47903 0.48614 0.48900 0.50066 Eigenvalues --- 0.50442 0.51188 0.51876 0.52617 0.53654 Eigenvalues --- 0.55232 0.56737 0.57339 0.58193 0.61219 Eigenvalues --- 0.64559 0.67506 1.28417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.75375539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71526424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98043 R22 2.77268 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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=-6.585052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726316 5.241528 7.313107 2 9 0 -1.081836 8.017301 3.886923 3 9 0 3.941729 9.708330 4.064366 4 8 0 3.113882 5.632909 4.849562 5 1 0 3.282439 5.418425 3.910363 6 7 0 5.207388 7.486106 0.927538 7 7 0 4.350314 6.048693 2.434498 8 7 0 4.957685 7.084113 3.062190 9 7 0 2.066896 7.504825 8.473768 10 7 0 -0.539604 9.410710 15.374322 11 6 0 4.524161 6.338777 1.157594 12 6 0 5.457628 7.928322 2.149237 13 6 0 4.960716 7.154469 4.513423 14 6 0 3.562382 6.916821 5.053806 15 6 0 2.450041 8.030582 4.955247 16 6 0 1.092116 7.559665 4.616794 17 6 0 0.152632 8.435653 4.211327 18 6 0 0.395136 9.854265 4.354313 19 6 0 1.684821 10.264481 4.333402 20 6 0 2.693124 9.394725 4.472230 21 6 0 3.119000 7.538244 6.306819 22 6 0 2.337721 6.872007 7.368995 23 6 0 1.066206 5.465749 8.879152 24 6 0 1.345628 6.720363 9.345930 25 6 0 0.942365 7.281865 10.649951 26 6 0 0.409233 6.470498 11.659487 27 6 0 0.024338 7.012868 12.874919 28 6 0 0.174974 8.386315 13.099479 29 6 0 0.713124 9.206775 12.102027 30 6 0 1.092412 8.653125 10.889311 31 6 0 -0.220128 8.952827 14.357579 32 1 0 4.145149 5.699426 0.373693 33 1 0 5.983071 8.833364 2.414266 34 1 0 0.855981 6.508034 4.712416 35 1 0 -0.443481 10.491811 4.629436 36 1 0 3.764739 8.310582 6.711815 37 1 0 0.507991 4.673816 9.356486 38 1 0 0.300924 5.402529 11.506729 39 1 0 -0.386151 6.377432 13.651195 40 1 0 0.830442 10.269966 12.278148 41 1 0 1.509534 9.282299 10.112326 42 1 0 5.360215 8.120735 4.807191 43 1 0 5.603744 6.364671 4.909638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227750 0.000000 3 F 5.951024 5.303515 0.000000 4 O 2.854396 4.920980 4.232130 0.000000 5 H 3.745862 5.079528 4.343002 0.978013 0.000000 6 N 7.611274 6.970974 4.047205 4.816573 4.108282 7 N 5.598009 5.957618 4.026954 2.744845 1.927634 8 N 5.648643 6.166591 2.987146 2.949627 2.510053 9 N 2.566250 5.587154 5.273828 4.211309 5.162875 10 N 9.354124 11.584297 12.169060 11.763941 12.726692 11 C 6.849981 6.457080 4.488033 4.014693 3.157002 12 C 6.914268 6.766983 3.022267 4.248979 3.759335 13 C 4.686034 6.135912 2.786072 2.416388 2.488804 14 C 3.358896 4.913393 2.985870 1.375244 1.905524 15 C 3.723184 3.689939 2.415293 2.490118 2.933945 16 C 3.611935 2.338421 3.611403 2.802518 3.143480 17 C 4.722283 1.343193 3.999820 4.126951 4.357745 18 C 5.639490 2.402985 3.561417 5.045463 5.311336 19 C 5.840413 3.592152 2.339940 4.874433 5.120118 20 C 5.123899 4.060813 1.350450 3.804035 4.058812 21 C 2.868290 4.871593 3.227190 2.398734 3.203646 22 C 1.742240 5.012972 4.640920 2.912959 3.868789 23 C 1.714210 6.003903 7.032090 4.523109 5.440845 24 C 2.542487 6.113541 6.600197 4.952434 5.915375 25 C 3.988995 7.097662 7.632421 6.409294 7.373629 26 C 4.704900 8.064033 8.980420 7.375077 8.331332 27 C 6.080142 9.111343 10.011858 8.709531 9.670612 28 C 6.765977 9.305210 9.877724 9.180390 10.144189 29 C 6.299483 8.492624 8.676372 8.434122 9.383834 30 C 4.982977 7.359692 7.470739 7.048874 7.997826 31 C 8.196766 10.547625 11.128436 10.608481 11.571703 32 H 7.363144 6.710939 5.452867 4.593619 3.651200 33 H 7.417540 7.262754 2.766853 4.940225 4.603643 34 H 3.020781 2.591228 4.492628 2.425442 2.778171 35 H 6.282960 2.661208 4.490347 6.025962 6.335519 36 H 3.733070 5.617412 2.999002 3.325888 4.055283 37 H 2.445815 6.604738 8.071148 5.293666 6.157293 38 H 4.432170 8.173769 9.337246 7.230746 8.160543 39 H 6.776735 9.925429 11.033255 9.501225 10.452849 40 H 7.123159 8.896289 8.801236 9.049877 9.978455 41 H 4.920411 6.860835 6.532602 6.602171 7.519113 42 H 5.270168 6.508273 2.254851 3.352176 3.524760 43 H 4.698144 6.962335 3.828425 2.595861 2.698590 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173655 6.618693 6.149702 0.000000 10 N 15.666575 14.235641 13.682903 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805397 15.401098 12 C 1.323149 2.200119 1.340192 7.188610 14.596819 13 C 3.609627 2.432542 1.452941 4.917446 12.381569 14 C 4.478417 2.869714 2.437497 3.778673 11.382390 15 C 4.911401 3.727344 3.281424 3.578158 10.927024 16 C 5.527340 4.202536 4.193515 3.978625 11.036905 17 C 6.102088 5.145410 5.122081 4.764374 11.226860 18 C 6.364647 5.814766 5.491829 5.028376 11.068472 19 C 5.632740 5.337000 4.737337 4.990423 11.295083 20 C 4.746493 4.253771 3.529218 4.469473 11.371296 21 C 5.770680 4.327790 3.756943 2.409088 9.955456 22 C 7.078451 5.392368 5.045569 1.301664 8.877458 23 C 9.190179 7.256635 7.183297 2.307281 7.767147 24 C 9.293486 7.566186 7.257042 1.377053 6.865390 25 C 10.618731 8.979337 8.586968 2.459685 5.389609 26 C 11.799512 10.040441 9.745689 3.737175 4.831680 27 C 13.031802 11.342226 10.983289 4.876904 3.509229 28 C 13.201959 11.689301 11.194518 5.074800 2.595171 29 C 12.166689 10.801100 10.209831 4.230082 3.509819 30 C 10.841213 9.427665 8.869384 2.846588 4.832466 31 C 14.559369 13.095144 12.565336 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555104 16.147427 33 H 2.151080 3.228111 2.128638 7.336144 14.520388 34 H 5.849502 4.196459 4.458597 4.075252 11.137748 35 H 7.393960 6.894892 6.575809 5.477497 10.799564 36 H 6.018210 4.873857 4.030770 2.576120 9.735331 37 H 10.051889 8.035400 8.076353 3.350222 7.729810 38 H 11.846264 9.955926 9.788943 4.091107 5.632963 39 H 13.943037 12.180166 11.882045 5.839024 3.491918 40 H 12.479738 11.274133 10.588563 4.862934 3.493084 41 H 10.062841 8.802004 8.150226 2.480915 5.648367 42 H 3.934185 3.308009 2.069213 4.966798 12.171120 43 H 4.155940 2.792355 2.085199 5.149006 12.511142 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612702 1.517837 0.000000 15 C 4.646111 4.114575 2.695602 1.577174 0.000000 16 C 5.023501 5.028165 3.891135 2.589679 1.476575 17 C 5.729960 5.714244 4.985015 3.826619 2.448590 18 C 6.294960 5.848115 5.306481 4.375993 2.812398 19 C 5.792993 4.945937 4.520628 3.905259 2.441836 20 C 4.866039 3.897322 3.187855 2.689582 1.467406 21 C 5.470623 4.786108 2.599129 1.467241 1.586395 22 C 6.606539 6.172155 3.887696 2.619523 2.679756 23 C 8.505415 8.404797 6.089217 4.792679 4.887780 24 C 8.791901 8.376162 6.050655 4.834762 4.713226 25 C 10.189383 9.647157 7.336235 6.189877 5.938292 26 C 11.280059 10.865376 8.500002 7.333251 7.179526 27 C 12.569746 12.058149 9.710947 8.584683 8.345117 28 C 12.873091 12.166511 9.906620 8.852503 8.463510 29 C 11.938594 11.099675 8.935374 7.939747 7.448273 30 C 10.575416 9.796395 7.606688 6.570284 6.119137 31 C 14.268187 13.502968 11.268658 10.247580 9.817545 32 H 1.080240 3.137377 4.463145 4.870844 5.412791 33 H 3.151287 1.079551 2.875824 4.062025 4.425307 34 H 5.110866 5.455480 4.160087 2.758307 2.217690 35 H 7.347030 6.895357 6.352689 5.385869 3.812647 36 H 5.942567 4.881507 2.756789 2.175434 2.211868 37 H 9.280278 9.329264 7.031049 5.733536 5.866033 38 H 11.216813 10.978793 8.584246 7.387179 7.378841 39 H 13.423961 12.994231 10.615632 9.476125 9.294966 40 H 12.359794 11.379322 9.330403 8.420106 7.827057 41 H 9.896440 8.990633 6.912744 5.949647 5.389510 42 H 4.146555 2.666689 1.086079 2.177713 2.915332 43 H 3.904358 3.175873 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639110 3.741093 4.073779 3.658363 2.644544 22 C 3.098227 4.146139 4.664312 4.598911 3.857676 23 C 4.748984 5.607454 6.339052 6.638853 6.124106 24 C 4.809721 5.543429 5.970010 6.148273 5.720219 25 C 6.041405 6.588686 6.822885 7.024673 6.759702 26 C 7.159059 7.707319 8.050816 8.348230 8.088505 27 C 8.344805 8.780581 8.989536 9.289117 9.132406 28 C 8.572074 8.888317 8.870247 9.091273 9.043638 29 C 7.673677 7.948077 7.781223 7.900283 7.884765 30 C 6.367113 6.747293 6.680953 6.776973 6.655162 31 C 9.927023 10.166261 10.062628 10.287536 10.315156 32 H 5.548459 6.176938 6.868087 6.524740 5.706279 33 H 5.513155 6.114051 6.002586 4.919973 3.920982 34 H 1.082050 2.112228 3.396746 3.865427 3.430127 35 H 3.309940 2.181274 1.088777 2.160783 3.326650 36 H 3.477916 4.394929 4.392607 3.714920 2.709145 37 H 5.579785 6.383601 7.202189 7.607355 7.135667 38 H 7.262949 7.902198 8.425194 8.775556 8.434716 39 H 9.230566 9.676656 9.956445 10.306277 10.140975 40 H 8.130839 8.300466 7.946663 7.990555 8.072668 41 H 5.774303 6.113901 5.892686 5.864415 5.764044 42 H 4.309027 5.251014 5.278469 4.281197 2.974664 43 H 4.676382 5.872923 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588826 2.539556 1.475932 0.000000 26 C 6.093764 4.721080 3.028431 2.508349 1.400610 27 C 7.279621 5.973841 4.409674 3.779568 2.421903 28 C 7.451627 6.309442 5.209143 4.270241 2.794439 29 C 6.492817 5.521961 4.950441 3.765419 2.422056 30 C 5.133152 4.137125 3.768394 2.486305 1.400057 31 C 8.829811 7.727401 6.620237 5.705446 4.229659 32 H 6.295730 7.319562 9.048609 9.454134 10.879495 33 H 5.003220 6.456380 8.792676 8.603407 9.779692 34 H 2.953762 3.063567 4.300261 4.664149 5.988372 35 H 4.922240 5.323838 6.752818 6.298416 6.962106 36 H 1.085130 2.130203 4.480235 3.914008 4.953077 37 H 4.931813 3.482826 1.080097 2.211357 2.943408 38 H 6.288235 4.840326 2.737484 2.738092 2.162734 39 H 8.220305 6.865138 5.070789 4.653167 3.404470 40 H 6.953888 6.157743 5.889759 4.632817 3.404746 41 H 4.484862 3.744498 4.035259 2.679131 2.147663 42 H 2.758845 4.154231 6.486010 6.219172 7.372852 43 H 3.082749 4.119797 6.095436 6.159444 7.451234 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913050 13.228260 13.598797 12.713540 11.341153 33 H 11.051014 12.175630 12.169948 11.034695 9.786594 34 H 6.961522 8.220277 8.621748 7.868289 6.543039 35 H 8.143690 8.961578 8.749699 7.669985 6.702669 36 H 6.254981 7.325197 7.327647 6.258587 4.970930 37 H 2.922607 4.252582 5.282381 5.303564 4.304184 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871440 3.392186 2.144501 1.083309 42 H 8.613331 9.735871 9.783624 8.717200 7.449146 43 H 8.517898 9.746570 10.031554 9.150201 7.832345 31 32 33 34 35 31 C 0.000000 32 H 15.006310 0.000000 33 H 13.458703 4.166948 0.000000 34 H 10.008207 5.504269 6.080765 0.000000 35 H 9.851656 7.882501 6.996999 4.191178 0.000000 36 H 8.645771 6.865466 4.864486 3.963288 5.177179 37 H 6.622011 9.745325 9.771017 5.005282 7.556413 38 H 4.582953 11.781796 11.257456 6.906007 8.587904 39 H 2.675669 14.045797 13.147896 9.025615 9.915822 40 H 2.676301 13.175475 11.220944 8.449443 7.757247 41 H 4.595918 10.706279 8.914831 6.105957 5.944684 42 H 11.092454 5.195673 2.573301 4.785176 6.271881 43 H 11.396474 4.810909 3.530612 4.754019 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591357 2.279791 0.000000 39 H 8.313961 4.705987 2.453821 0.000000 40 H 6.590398 6.321153 4.956553 4.303159 0.000000 41 H 4.194480 4.776243 4.296245 4.955348 2.475366 42 H 2.491822 7.491423 8.824335 10.690006 8.997402 43 H 3.227437 6.971380 8.518640 10.596877 9.608885 41 42 43 41 H 0.000000 42 H 6.657435 0.000000 43 H 7.234851 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258437 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8539712369 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8198237928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000014 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1976 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3133 1140. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001366 -0.000000180 -0.000000068 2 9 -0.000000311 -0.000001678 0.000000008 3 9 -0.000001212 0.000001139 0.000000086 4 8 0.000001050 0.000000605 -0.000000063 5 1 0.000001208 0.000000779 -0.000000114 6 7 0.000000014 0.000001967 0.000000014 7 7 0.000000730 0.000001493 -0.000000063 8 7 0.000000297 0.000001717 -0.000000080 9 7 0.000000125 -0.000000120 0.000000016 10 7 -0.000001017 -0.000001954 0.000000123 11 6 0.000000832 0.000001634 -0.000000136 12 6 -0.000000185 0.000002170 0.000000029 13 6 0.000000262 0.000001660 0.000000046 14 6 0.000000509 0.000001091 -0.000000038 15 6 -0.000000338 0.000000033 0.000000120 16 6 0.000000043 -0.000000513 -0.000000063 17 6 -0.000000375 -0.000001003 0.000000063 18 6 -0.000001274 -0.000000755 0.000000116 19 6 -0.000001600 -0.000000249 0.000000228 20 6 -0.000000917 0.000000479 -0.000000025 21 6 -0.000000098 0.000000613 -0.000000043 22 6 0.000000447 0.000000068 -0.000000125 23 6 0.000001077 -0.000000736 -0.000000060 24 6 0.000000522 -0.000000673 -0.000000061 25 6 0.000000181 -0.000000934 0.000000010 26 6 0.000000585 -0.000001236 0.000000010 27 6 0.000000321 -0.000001513 -0.000000085 28 6 -0.000000442 -0.000001372 0.000000094 29 6 -0.000000880 -0.000001136 0.000000136 30 6 -0.000000580 -0.000000699 0.000000109 31 6 -0.000000703 -0.000001775 -0.000000105 32 1 0.000001045 0.000001451 -0.000000084 33 1 -0.000000711 0.000002374 0.000000041 34 1 0.000000610 -0.000000609 -0.000000054 35 1 -0.000001646 -0.000001368 0.000000153 36 1 -0.000000412 0.000000913 0.000000030 37 1 0.000001639 -0.000001054 -0.000000147 38 1 0.000001198 -0.000001275 -0.000000127 39 1 0.000000663 -0.000001780 -0.000000080 40 1 -0.000001469 -0.000001033 0.000000136 41 1 -0.000000924 -0.000000528 0.000000107 42 1 -0.000000287 0.000001919 0.000000020 43 1 0.000000656 0.000002069 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000887 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 0.000000055 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 111 DE= -9.55D-12 DEPred=-6.59D-12 R= 1.45D+00 Trust test= 1.45D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00143 0.00218 0.00279 0.01017 0.01084 Eigenvalues --- 0.01227 0.01462 0.01516 0.01595 0.01811 Eigenvalues --- 0.01887 0.01910 0.02009 0.02046 0.02100 Eigenvalues --- 0.02111 0.02152 0.02160 0.02177 0.02196 Eigenvalues --- 0.02206 0.02212 0.02236 0.02275 0.02403 Eigenvalues --- 0.02466 0.02508 0.02551 0.02601 0.02745 Eigenvalues --- 0.02848 0.03465 0.05010 0.05336 0.05436 Eigenvalues --- 0.05702 0.05985 0.06568 0.06949 0.07348 Eigenvalues --- 0.07619 0.08362 0.09105 0.10047 0.12176 Eigenvalues --- 0.13068 0.15191 0.15725 0.15897 0.15963 Eigenvalues --- 0.16000 0.16003 0.16010 0.16042 0.16126 Eigenvalues --- 0.16676 0.17725 0.19041 0.20269 0.21115 Eigenvalues --- 0.21986 0.22333 0.22839 0.23035 0.23889 Eigenvalues --- 0.24033 0.24309 0.24579 0.24725 0.24999 Eigenvalues --- 0.25030 0.25649 0.25967 0.26413 0.27847 Eigenvalues --- 0.29086 0.30160 0.30640 0.31168 0.32225 Eigenvalues --- 0.32685 0.33272 0.34384 0.34772 0.34989 Eigenvalues --- 0.35075 0.35186 0.35250 0.35365 0.35418 Eigenvalues --- 0.35448 0.35475 0.35638 0.35724 0.35808 Eigenvalues --- 0.35998 0.36057 0.36466 0.40622 0.41797 Eigenvalues --- 0.42221 0.42546 0.43725 0.45823 0.46602 Eigenvalues --- 0.46684 0.47904 0.48697 0.48922 0.50103 Eigenvalues --- 0.50772 0.51203 0.51870 0.52654 0.53639 Eigenvalues --- 0.55246 0.56769 0.57317 0.58249 0.61210 Eigenvalues --- 0.64540 0.67382 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-7.97380741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24313 0.75687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98043 -0.00000 -0.00000 0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 -0.00000 0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 0.00000 2.58417 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 -0.00000 0.00000 0.00000 2.64526 R42 2.04831 -0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 -0.00000 0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 -0.00000 0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00163 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000015 0.000004 NO Predicted change in Energy=-2.137059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726303 5.241536 7.313102 2 9 0 -1.081840 8.017284 3.886909 3 9 0 3.941716 9.708332 4.064354 4 8 0 3.113887 5.632910 4.849566 5 1 0 3.282446 5.418424 3.910368 6 7 0 5.207401 7.486105 0.927543 7 7 0 4.350323 6.048694 2.434504 8 7 0 4.957690 7.084117 3.062195 9 7 0 2.066893 7.504828 8.473768 10 7 0 -0.539583 9.410704 15.374333 11 6 0 4.524174 6.338775 1.157600 12 6 0 5.457635 7.928324 2.149242 13 6 0 4.960715 7.154477 4.513429 14 6 0 3.562380 6.916825 5.053807 15 6 0 2.450035 8.030580 4.955240 16 6 0 1.092113 7.559657 4.616784 17 6 0 0.152625 8.435641 4.211315 18 6 0 0.395123 9.854255 4.354303 19 6 0 1.684807 10.264475 4.333393 20 6 0 2.693113 9.394724 4.472221 21 6 0 3.118991 7.538250 6.306817 22 6 0 2.337713 6.872012 7.368992 23 6 0 1.066195 5.465754 8.879148 24 6 0 1.345623 6.720367 9.345929 25 6 0 0.942365 7.281867 10.649953 26 6 0 0.409216 6.470502 11.659481 27 6 0 0.024326 7.012870 12.874916 28 6 0 0.174985 8.386313 13.099486 29 6 0 0.713152 9.206771 12.102041 30 6 0 1.092434 8.653122 10.889323 31 6 0 -0.220112 8.952823 14.357589 32 1 0 4.145166 5.699422 0.373699 33 1 0 5.983076 8.833368 2.414270 34 1 0 0.855982 6.508024 4.712404 35 1 0 -0.443496 10.491797 4.629427 36 1 0 3.764725 8.310592 6.711812 37 1 0 0.507979 4.673822 9.356481 38 1 0 0.300887 5.402536 11.506716 39 1 0 -0.386177 6.377435 13.651185 40 1 0 0.830488 10.269958 12.278169 41 1 0 1.509570 9.282295 10.112343 42 1 0 5.360209 8.120746 4.807194 43 1 0 5.603745 6.364683 4.909648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227739 0.000000 3 F 5.951024 5.303513 0.000000 4 O 2.854396 4.920983 4.232129 0.000000 5 H 3.745861 5.079529 4.343001 0.978013 0.000000 6 N 7.611274 6.970979 4.047201 4.816575 4.108284 7 N 5.598009 5.957619 4.026949 2.744845 1.927635 8 N 5.648644 6.166594 2.987144 2.949628 2.510054 9 N 2.566250 5.587165 5.273834 4.211308 5.162874 10 N 9.354124 11.584325 12.169069 11.763940 12.726692 11 C 6.849980 6.457083 4.488027 4.014694 3.157003 12 C 6.914270 6.766989 3.022266 4.248980 3.759337 13 C 4.686037 6.135914 2.786072 2.416388 2.488805 14 C 3.358897 4.913394 2.985870 1.375245 1.905524 15 C 3.723180 3.689940 2.415293 2.490117 2.933943 16 C 3.611927 2.338421 3.611402 2.802518 3.143478 17 C 4.722272 1.343193 3.999819 4.126952 4.357745 18 C 5.639478 2.402986 3.561416 5.045464 5.311337 19 C 5.840403 3.592151 2.339940 4.874433 5.120118 20 C 5.123895 4.060813 1.350450 3.804034 4.058811 21 C 2.868290 4.871592 3.227193 2.398734 3.203646 22 C 1.742240 5.012973 4.640923 2.912959 3.868788 23 C 1.714210 6.003900 7.032092 4.523109 5.440844 24 C 2.542487 6.113548 6.600202 4.952434 5.915375 25 C 3.988995 7.097676 7.632427 6.409294 7.373628 26 C 4.704900 8.064035 8.980426 7.375076 8.331331 27 C 6.080141 9.111351 10.011866 8.709530 9.670611 28 C 6.765977 9.305233 9.877733 9.180389 10.144189 29 C 6.299484 8.492660 8.676382 8.434121 9.383834 30 C 4.982977 7.359726 7.470748 7.048873 7.997827 31 C 8.196766 10.547651 11.128445 10.608481 11.571703 32 H 7.363143 6.710940 5.452860 4.593620 3.651201 33 H 7.417542 7.262761 2.766855 4.940227 4.603645 34 H 3.020776 2.591228 4.492626 2.425442 2.778167 35 H 6.282944 2.661209 4.490347 6.025962 6.335519 36 H 3.733071 5.617411 2.999006 3.325888 4.055283 37 H 2.445815 6.604732 8.071149 5.293665 6.157292 38 H 4.432169 8.173757 9.337251 7.230746 8.160542 39 H 6.776735 9.925429 11.033262 9.501225 10.452848 40 H 7.123160 8.896336 8.801246 9.049877 9.978456 41 H 4.920412 6.860881 6.532612 6.602171 7.519115 42 H 5.270171 6.508274 2.254853 3.352176 3.524761 43 H 4.698149 6.962337 3.828426 2.595861 2.698591 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618692 6.149702 0.000000 10 N 15.666577 14.235640 13.682900 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401100 12 C 1.323149 2.200119 1.340192 7.188610 14.596818 13 C 3.609627 2.432542 1.452941 4.917443 12.381562 14 C 4.478417 2.869713 2.437497 3.778673 11.382390 15 C 4.911401 3.727341 3.281424 3.578163 10.927033 16 C 5.527341 4.202533 4.193515 3.978634 11.036923 17 C 6.102092 5.145409 5.122084 4.764382 11.226881 18 C 6.364655 5.814767 5.491832 5.028381 11.068490 19 C 5.632746 5.336999 4.737339 4.990426 11.295095 20 C 4.746494 4.253768 3.529219 4.469478 11.371307 21 C 5.770681 4.327789 3.756943 2.409088 9.955455 22 C 7.078452 5.392367 5.045569 1.301664 8.877458 23 C 9.190180 7.256635 7.183298 2.307281 7.767148 24 C 9.293487 7.566185 7.257042 1.377053 6.865390 25 C 10.618733 8.979336 8.586967 2.459685 5.389609 26 C 11.799513 10.040441 9.745690 3.737177 4.831680 27 C 13.031804 11.342225 10.983289 4.876905 3.509229 28 C 13.201961 11.689300 11.194516 5.074800 2.595171 29 C 12.166691 10.801098 10.209827 4.230081 3.509819 30 C 10.841215 9.427664 8.869380 2.846586 4.832466 31 C 14.559371 13.095143 12.565333 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555105 16.147430 33 H 2.151080 3.228111 2.128638 7.336145 14.520386 34 H 5.849500 4.196454 4.458596 4.075265 11.137769 35 H 7.393968 6.894893 6.575813 5.477499 10.799584 36 H 6.018211 4.873856 4.030771 2.576117 9.735326 37 H 10.051890 8.035400 8.076354 3.350222 7.729811 38 H 11.846266 9.955927 9.788946 4.091110 5.632963 39 H 13.943039 12.180166 11.882046 5.839025 3.491918 40 H 12.479740 11.274132 10.588558 4.862932 3.493084 41 H 10.062843 8.802003 8.150221 2.480912 5.648367 42 H 3.934185 3.308009 2.069213 4.966795 12.171112 43 H 4.155940 2.792356 2.085199 5.149000 12.511129 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646109 4.114577 2.695601 1.577173 0.000000 16 C 5.023500 5.028167 3.891136 2.589680 1.476575 17 C 5.729962 5.714250 4.985016 3.826620 2.448590 18 C 6.294964 5.848122 5.306482 4.375993 2.812398 19 C 5.792995 4.945943 4.520628 3.905257 2.441835 20 C 4.866037 3.897325 3.187855 2.689581 1.467407 21 C 5.470623 4.786110 2.599129 1.467241 1.586395 22 C 6.606539 6.172156 3.887695 2.619523 2.679756 23 C 8.505415 8.404798 6.089218 4.792680 4.887780 24 C 8.791902 8.376163 6.050653 4.834762 4.713229 25 C 10.189384 9.647158 7.336232 6.189877 5.938299 26 C 11.280060 10.865378 8.500002 7.333252 7.179529 27 C 12.569747 12.058150 9.710945 8.584684 8.345122 28 C 12.873092 12.166511 9.906615 8.852502 8.463518 29 C 11.938596 11.099674 8.935365 7.939745 7.448285 30 C 10.575419 9.796394 7.606679 6.570282 6.119148 31 C 14.268188 13.502968 11.268651 10.247580 9.817554 32 H 1.080240 3.137377 4.463145 4.870843 5.412789 33 H 3.151286 1.079551 2.875824 4.062026 4.425310 34 H 5.110862 5.455480 4.160087 2.758308 2.217690 35 H 7.347035 6.895365 6.352689 5.385867 3.812646 36 H 5.942567 4.881508 2.756789 2.175434 2.211868 37 H 9.280278 9.329265 7.031050 5.733536 5.866032 38 H 11.216814 10.978797 8.584251 7.387181 7.378840 39 H 13.423961 12.994234 10.615632 9.476126 9.294969 40 H 12.359797 11.379320 9.330391 8.420104 7.827071 41 H 9.896443 8.990631 6.912732 5.949644 5.389525 42 H 4.146555 2.666689 1.086079 2.177713 2.915332 43 H 3.904358 3.175873 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639111 3.741091 4.073775 3.658359 2.644543 22 C 3.098230 4.146139 4.664309 4.598908 3.857676 23 C 4.748984 5.607450 6.339045 6.638847 6.124105 24 C 4.809729 5.543434 5.970011 6.148273 5.720222 25 C 6.041417 6.588698 6.822892 7.024678 6.759708 26 C 7.159064 7.707320 8.050814 8.348229 8.088508 27 C 8.344812 8.780587 8.989538 9.289119 9.132411 28 C 8.572090 8.888336 8.870262 9.091283 9.043647 29 C 7.673700 7.948106 7.781248 7.900300 7.884778 30 C 6.367136 6.747320 6.680977 6.776989 6.655174 31 C 9.927040 10.166281 10.062645 10.287548 10.315166 32 H 5.548456 6.176938 6.868090 6.524741 5.706276 33 H 5.513159 6.114059 6.002595 4.919981 3.920987 34 H 1.082050 2.112228 3.396746 3.865426 3.430127 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477917 4.394927 4.392603 3.714915 2.709144 37 H 5.579784 6.383596 7.202181 7.607348 7.135665 38 H 7.262945 7.902188 8.425182 8.775548 8.434715 39 H 9.230569 9.676656 9.956442 10.306275 10.140978 40 H 8.130868 8.300503 7.946698 7.990579 8.072685 41 H 5.774334 6.113939 5.892721 5.864439 5.764060 42 H 4.309028 5.251015 5.278470 4.281197 2.974664 43 H 4.676382 5.872924 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475933 0.000000 26 C 6.093766 4.721081 3.028431 2.508349 1.400610 27 C 7.279622 5.973842 4.409673 3.779568 2.421903 28 C 7.451626 6.309442 5.209143 4.270241 2.794439 29 C 6.492815 5.521960 4.950443 3.765419 2.422056 30 C 5.133150 4.137124 3.768395 2.486305 1.400057 31 C 8.829810 7.727400 6.620237 5.705446 4.229659 32 H 6.295729 7.319561 9.048609 9.454135 10.879496 33 H 5.003222 6.456381 8.792678 8.603409 9.779693 34 H 2.953765 3.063572 4.300265 4.664160 5.988387 35 H 4.922235 5.323832 6.752807 6.298415 6.962112 36 H 1.085130 2.130202 4.480235 3.914006 4.953074 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288238 4.840328 2.737482 2.738093 2.162735 39 H 8.220307 6.865139 5.070788 4.653167 3.404470 40 H 6.953886 6.157742 5.889760 4.632817 3.404746 41 H 4.484859 3.744497 4.035261 2.679132 2.147664 42 H 2.758846 4.154230 6.486011 6.219170 7.372848 43 H 3.082749 4.119796 6.095437 6.159440 7.451226 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913050 13.228261 13.598800 12.713544 11.341157 33 H 11.051017 12.175632 12.169947 11.034692 9.786592 34 H 6.961530 8.220288 8.621767 7.868314 6.543064 35 H 8.143684 8.961578 8.749713 7.670012 6.702694 36 H 6.254982 7.325197 7.327642 6.258578 4.970921 37 H 2.922605 4.252581 5.282382 5.303566 4.304186 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871440 3.392185 2.144501 1.083309 42 H 8.613331 9.735870 9.783618 8.717189 7.449135 43 H 8.517897 9.746565 10.031543 9.150184 7.832329 31 32 33 34 35 31 C 0.000000 32 H 15.006313 0.000000 33 H 13.458702 4.166948 0.000000 34 H 10.008227 5.504264 6.080767 0.000000 35 H 9.851674 7.882505 6.997009 4.191178 0.000000 36 H 8.645767 6.865466 4.864488 3.963290 5.177172 37 H 6.622012 9.745325 9.771019 5.005284 7.556400 38 H 4.582952 11.781794 11.257462 6.906006 8.587886 39 H 2.675669 14.045797 13.147899 9.025621 9.915815 40 H 2.676301 13.175481 11.220939 8.449474 7.757288 41 H 4.595918 10.706284 8.914826 6.105989 5.944723 42 H 11.092446 5.195673 2.573301 4.785177 6.271880 43 H 11.396462 4.810910 3.530611 4.754019 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591363 2.279785 0.000000 39 H 8.313963 4.705985 2.453821 0.000000 40 H 6.590386 6.321156 4.956553 4.303159 0.000000 41 H 4.194466 4.776247 4.296245 4.955348 2.475365 42 H 2.491823 7.491424 8.824341 10.690008 8.997386 43 H 3.227437 6.971382 8.518646 10.596877 9.608863 41 42 43 41 H 0.000000 42 H 6.657419 0.000000 43 H 7.234830 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258433 0.0643666 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8537459633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8195985244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000004 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2056 1753. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001312 -0.000000273 -0.000000112 2 9 -0.000000197 -0.000001661 0.000000044 3 9 -0.000001349 0.000001111 0.000000151 4 8 0.000001098 0.000000572 -0.000000126 5 1 0.000001208 0.000000800 -0.000000077 6 7 0.000000053 0.000002039 -0.000000102 7 7 0.000000914 0.000001573 -0.000000041 8 7 0.000000221 0.000001708 -0.000000085 9 7 0.000000031 -0.000000117 0.000000059 10 7 -0.000001037 -0.000001929 0.000000144 11 6 0.000000670 0.000001566 -0.000000033 12 6 -0.000000200 0.000002066 0.000000172 13 6 0.000000326 0.000001703 -0.000000115 14 6 0.000000404 0.000000863 -0.000000072 15 6 -0.000000223 0.000000381 -0.000000004 16 6 0.000000012 -0.000000490 -0.000000013 17 6 -0.000000601 -0.000001058 0.000000041 18 6 -0.000001284 -0.000000901 0.000000123 19 6 -0.000001315 -0.000000171 0.000000160 20 6 -0.000000971 0.000000489 -0.000000008 21 6 -0.000000013 0.000000593 0.000000062 22 6 0.000000427 0.000000024 -0.000000061 23 6 0.000001223 -0.000000677 -0.000000102 24 6 0.000000484 -0.000000620 -0.000000042 25 6 0.000000196 -0.000000863 -0.000000023 26 6 0.000000656 -0.000001207 -0.000000060 27 6 0.000000341 -0.000001429 0.000000006 28 6 -0.000000467 -0.000001427 0.000000099 29 6 -0.000000934 -0.000001117 0.000000130 30 6 -0.000000608 -0.000000832 0.000000061 31 6 -0.000000693 -0.000001801 -0.000000102 32 1 0.000001047 0.000001448 -0.000000123 33 1 -0.000000709 0.000002404 0.000000045 34 1 0.000000597 -0.000000663 -0.000000043 35 1 -0.000001691 -0.000001323 0.000000149 36 1 -0.000000406 0.000000931 0.000000040 37 1 0.000001644 -0.000001052 -0.000000152 38 1 0.000001252 -0.000001300 -0.000000106 39 1 0.000000710 -0.000001776 -0.000000065 40 1 -0.000001523 -0.000001027 0.000000127 41 1 -0.000000964 -0.000000524 0.000000082 42 1 -0.000000311 0.000001917 0.000000032 43 1 0.000000670 0.000002051 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000890 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 0.000000032 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 112 DE= 1.32D-11 DEPred=-2.14D-11 R=-6.17D-01 Trust test=-6.17D-01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00179 0.00272 0.00317 0.00968 0.01083 Eigenvalues --- 0.01225 0.01377 0.01516 0.01592 0.01811 Eigenvalues --- 0.01887 0.01905 0.01988 0.02046 0.02099 Eigenvalues --- 0.02111 0.02139 0.02152 0.02161 0.02193 Eigenvalues --- 0.02207 0.02212 0.02230 0.02271 0.02400 Eigenvalues --- 0.02468 0.02510 0.02553 0.02589 0.02750 Eigenvalues --- 0.02819 0.03469 0.04735 0.05346 0.05439 Eigenvalues --- 0.05684 0.05916 0.06562 0.06860 0.07310 Eigenvalues --- 0.07470 0.08366 0.09063 0.10052 0.12187 Eigenvalues --- 0.13062 0.14921 0.15734 0.15885 0.15962 Eigenvalues --- 0.15999 0.16000 0.16006 0.16043 0.16125 Eigenvalues --- 0.16641 0.17661 0.18977 0.20271 0.21122 Eigenvalues --- 0.21988 0.22253 0.22850 0.23029 0.23913 Eigenvalues --- 0.24028 0.24315 0.24470 0.24710 0.24984 Eigenvalues --- 0.25024 0.25645 0.25955 0.26342 0.27769 Eigenvalues --- 0.29020 0.29969 0.30487 0.31219 0.32355 Eigenvalues --- 0.32648 0.33265 0.34313 0.34748 0.34988 Eigenvalues --- 0.35055 0.35185 0.35244 0.35364 0.35420 Eigenvalues --- 0.35457 0.35474 0.35649 0.35726 0.35808 Eigenvalues --- 0.35998 0.36055 0.36501 0.40500 0.41716 Eigenvalues --- 0.42172 0.42548 0.43854 0.45821 0.46410 Eigenvalues --- 0.46674 0.47878 0.48516 0.48681 0.50054 Eigenvalues --- 0.50481 0.51119 0.51825 0.52625 0.53677 Eigenvalues --- 0.55209 0.56744 0.57364 0.58178 0.61190 Eigenvalues --- 0.64556 0.67421 1.28462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.13784850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79198021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98043 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 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2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.650515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726319 5.241529 7.313107 2 9 0 -1.081839 8.017302 3.886933 3 9 0 3.941727 9.708328 4.064356 4 8 0 3.113883 5.632909 4.849562 5 1 0 3.282438 5.418425 3.910363 6 7 0 5.207392 7.486103 0.927537 7 7 0 4.350310 6.048695 2.434497 8 7 0 4.957686 7.084113 3.062189 9 7 0 2.066898 7.504825 8.473768 10 7 0 -0.539609 9.410709 15.374319 11 6 0 4.524159 6.338778 1.157593 12 6 0 5.457633 7.928319 2.149236 13 6 0 4.960717 7.154469 4.513422 14 6 0 3.562382 6.916821 5.053805 15 6 0 2.450042 8.030581 4.955247 16 6 0 1.092116 7.559665 4.616796 17 6 0 0.152630 8.435653 4.211334 18 6 0 0.395135 9.854266 4.354321 19 6 0 1.684821 10.264480 4.333405 20 6 0 2.693124 9.394724 4.472228 21 6 0 3.119001 7.538245 6.306819 22 6 0 2.337723 6.872008 7.368995 23 6 0 1.066208 5.465749 8.879152 24 6 0 1.345630 6.720363 9.345929 25 6 0 0.942366 7.281865 10.649951 26 6 0 0.409234 6.470498 11.659486 27 6 0 0.024338 7.012868 12.874918 28 6 0 0.174971 8.386315 13.099478 29 6 0 0.713121 9.206776 12.102026 30 6 0 1.092411 8.653125 10.889311 31 6 0 -0.220132 8.952827 14.357577 32 1 0 4.145144 5.699429 0.373692 33 1 0 5.983080 8.833358 2.414264 34 1 0 0.855981 6.508033 4.712417 35 1 0 -0.443480 10.491812 4.629449 36 1 0 3.764741 8.310583 6.711814 37 1 0 0.507992 4.673817 9.356486 38 1 0 0.300926 5.402529 11.506729 39 1 0 -0.386151 6.377431 13.651193 40 1 0 0.830438 10.269966 12.278146 41 1 0 1.509533 9.282300 10.112325 42 1 0 5.360215 8.120735 4.807189 43 1 0 5.603744 6.364671 4.909638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227746 0.000000 3 F 5.951026 5.303514 0.000000 4 O 2.854394 4.920982 4.232129 0.000000 5 H 3.745860 5.079530 4.343000 0.978013 0.000000 6 N 7.611275 6.970985 4.047200 4.816575 4.108284 7 N 5.598007 5.957619 4.026946 2.744844 1.927634 8 N 5.648642 6.166596 2.987142 2.949628 2.510054 9 N 2.566250 5.587149 5.273834 4.211308 5.162874 10 N 9.354124 11.584284 12.169068 11.763940 12.726691 11 C 6.849980 6.457086 4.488025 4.014694 3.157003 12 C 6.914269 6.766994 3.022266 4.248981 3.759337 13 C 4.686033 6.135914 2.786072 2.416388 2.488805 14 C 3.358896 4.913394 2.985871 1.375244 1.905524 15 C 3.723184 3.689940 2.415293 2.490118 2.933944 16 C 3.611933 2.338421 3.611402 2.802518 3.143480 17 C 4.722280 1.343193 3.999819 4.126952 4.357746 18 C 5.639487 2.402986 3.561416 5.045464 5.311337 19 C 5.840410 3.592152 2.339939 4.874433 5.120117 20 C 5.123899 4.060813 1.350450 3.804034 4.058810 21 C 2.868289 4.871591 3.227194 2.398734 3.203646 22 C 1.742240 5.012968 4.640924 2.912959 3.868788 23 C 1.714210 6.003896 7.032094 4.523108 5.440843 24 C 2.542487 6.113533 6.600202 4.952433 5.915374 25 C 3.988994 7.097653 7.632427 6.409294 7.373628 26 C 4.704900 8.064023 8.980426 7.375076 8.331330 27 C 6.080141 9.111332 10.011865 8.709530 9.670610 28 C 6.765977 9.305198 9.877732 9.180389 10.144188 29 C 6.299483 8.492612 8.676381 8.434121 9.383833 30 C 4.982977 7.359682 7.470747 7.048873 7.997825 31 C 8.196765 10.547612 11.128444 10.608480 11.571701 32 H 7.363143 6.710943 5.452857 4.593620 3.651201 33 H 7.417541 7.262767 2.766857 4.940227 4.603646 34 H 3.020779 2.591228 4.492627 2.425443 2.778170 35 H 6.282955 2.661209 4.490347 6.025962 6.335519 36 H 3.733070 5.617410 2.999008 3.325888 4.055283 37 H 2.445815 6.604730 8.071151 5.293664 6.157291 38 H 4.432169 8.173760 9.337251 7.230744 8.160541 39 H 6.776735 9.925418 11.033261 9.501224 10.452847 40 H 7.123159 8.896277 8.801245 9.049877 9.978454 41 H 4.920411 6.860826 6.532611 6.602172 7.519113 42 H 5.270167 6.508274 2.254853 3.352176 3.524761 43 H 4.698143 6.962337 3.828426 2.595861 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618692 6.149703 0.000000 10 N 15.666578 14.235640 13.682904 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805397 15.401098 12 C 1.323149 2.200119 1.340192 7.188612 14.596823 13 C 3.609627 2.432542 1.452941 4.917446 12.381570 14 C 4.478418 2.869712 2.437497 3.778673 11.382391 15 C 4.911403 3.727341 3.281424 3.578158 10.927024 16 C 5.527345 4.202533 4.193517 3.978623 11.036901 17 C 6.102097 5.145409 5.122085 4.764369 11.226851 18 C 6.364657 5.814766 5.491832 5.028371 11.068462 19 C 5.632746 5.336997 4.737338 4.990420 11.295078 20 C 4.746495 4.253766 3.529218 4.469475 11.371298 21 C 5.770682 4.327789 3.756943 2.409089 9.955457 22 C 7.078453 5.392367 5.045569 1.301664 8.877458 23 C 9.190180 7.256633 7.183297 2.307281 7.767146 24 C 9.293487 7.566184 7.257042 1.377053 6.865389 25 C 10.618733 8.979335 8.586968 2.459685 5.389609 26 C 11.799513 10.040439 9.745689 3.737175 4.831680 27 C 13.031804 11.342224 10.983289 4.876904 3.509229 28 C 13.201961 11.689300 11.194519 5.074800 2.595171 29 C 12.166692 10.801098 10.209832 4.230083 3.509819 30 C 10.841215 9.427663 8.869385 2.846588 4.832466 31 C 14.559371 13.095143 12.565337 6.476606 1.159951 32 H 2.151121 2.100238 3.131387 8.555104 16.147425 33 H 2.151080 3.228110 2.128638 7.336148 14.520394 34 H 5.849506 4.196456 4.458598 4.075252 11.137745 35 H 7.393970 6.894891 6.575812 5.477489 10.799549 36 H 6.018212 4.873855 4.030770 2.576121 9.735333 37 H 10.051890 8.035398 8.076352 3.350222 7.729809 38 H 11.846265 9.955924 9.788942 4.091107 5.632962 39 H 13.943038 12.180165 11.882046 5.839024 3.491918 40 H 12.479742 11.274132 10.588565 4.862934 3.493084 41 H 10.062844 8.802003 8.150228 2.480916 5.648367 42 H 3.934185 3.308009 2.069213 4.966799 12.171122 43 H 4.155939 2.792357 2.085199 5.149006 12.511143 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612704 1.517837 0.000000 15 C 4.646110 4.114579 2.695601 1.577173 0.000000 16 C 5.023502 5.028171 3.891136 2.589679 1.476575 17 C 5.729964 5.714254 4.985016 3.826620 2.448590 18 C 6.294963 5.848124 5.306482 4.375993 2.812397 19 C 5.792993 4.945944 4.520627 3.905258 2.441835 20 C 4.866036 3.897326 3.187855 2.689581 1.467407 21 C 5.470623 4.786111 2.599129 1.467241 1.586395 22 C 6.606539 6.172157 3.887695 2.619523 2.679755 23 C 8.505414 8.404798 6.089217 4.792679 4.887780 24 C 8.791901 8.376164 6.050655 4.834762 4.713226 25 C 10.189382 9.647160 7.336235 6.189878 5.938292 26 C 11.280059 10.865378 8.500002 7.333251 7.179525 27 C 12.569745 12.058151 9.710947 8.584683 8.345117 28 C 12.873090 12.166514 9.906621 8.852503 8.463510 29 C 11.938594 11.099679 8.935375 7.939748 7.448274 30 C 10.575417 9.796398 7.606689 6.570284 6.119137 31 C 14.268186 13.502972 11.268659 10.247581 9.817545 32 H 1.080240 3.137377 4.463145 4.870843 5.412789 33 H 3.151287 1.079551 2.875823 4.062028 4.425313 34 H 5.110866 5.455485 4.160088 2.758307 2.217690 35 H 7.347035 6.895368 6.352689 5.385868 3.812646 36 H 5.942567 4.881509 2.756789 2.175434 2.211868 37 H 9.280277 9.329265 7.031049 5.733535 5.866032 38 H 11.216812 10.978794 8.584246 7.387178 7.378840 39 H 13.423960 12.994233 10.615632 9.476125 9.294966 40 H 12.359795 11.379327 9.330405 8.420107 7.827057 41 H 9.896440 8.990637 6.912746 5.949648 5.389510 42 H 4.146554 2.666689 1.086079 2.177713 2.915331 43 H 3.904359 3.175871 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639110 3.741091 4.073776 3.658360 2.644544 22 C 3.098226 4.146136 4.664308 4.598908 3.857677 23 C 4.748981 5.607449 6.339047 6.638849 6.124106 24 C 4.809719 5.543423 5.970003 6.148269 5.720220 25 C 6.041403 6.588680 6.822878 7.024669 6.759703 26 C 7.159056 7.707312 8.050809 8.348226 8.088506 27 C 8.344801 8.780573 8.989528 9.289113 9.132407 28 C 8.572070 8.888309 8.870238 9.091269 9.043640 29 C 7.673674 7.948069 7.781214 7.900279 7.884767 30 C 6.367110 6.747285 6.680945 6.776969 6.655164 31 C 9.927019 10.166252 10.062618 10.287532 10.315157 32 H 5.548459 6.176940 6.868089 6.524739 5.706275 33 H 5.513163 6.114064 6.002599 4.919984 3.920989 34 H 1.082050 2.112228 3.396746 3.865426 3.430127 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477916 4.394928 4.392604 3.714917 2.709146 37 H 5.579782 6.383595 7.202183 7.607351 7.135667 38 H 7.262946 7.902191 8.425187 8.775552 8.434716 39 H 9.230562 9.676648 9.956437 10.306273 10.140976 40 H 8.130836 8.300457 7.946654 7.990551 8.072670 41 H 5.774301 6.113894 5.892677 5.864411 5.764046 42 H 4.309028 5.251015 5.278469 4.281196 2.974664 43 H 4.676383 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588826 2.539556 1.475932 0.000000 26 C 6.093765 4.721080 3.028431 2.508349 1.400610 27 C 7.279621 5.973841 4.409673 3.779567 2.421903 28 C 7.451627 6.309442 5.209142 4.270241 2.794439 29 C 6.492817 5.521961 4.950441 3.765419 2.422056 30 C 5.133153 4.137125 3.768394 2.486305 1.400057 31 C 8.829811 7.727400 6.620236 5.705446 4.229658 32 H 6.295729 7.319561 9.048607 9.454133 10.879494 33 H 5.003224 6.456383 8.792678 8.603411 9.779696 34 H 2.953762 3.063566 4.300259 4.664148 5.988370 35 H 4.922236 5.323832 6.752810 6.298407 6.962095 36 H 1.085130 2.130203 4.480235 3.914008 4.953078 37 H 4.931813 3.482826 1.080097 2.211357 2.943408 38 H 6.288235 4.840326 2.737484 2.738092 2.162734 39 H 8.220305 6.865138 5.070788 4.653167 3.404470 40 H 6.953889 6.157743 5.889758 4.632817 3.404746 41 H 4.484863 3.744499 4.035259 2.679132 2.147663 42 H 2.758845 4.154230 6.486010 6.219173 7.372853 43 H 3.082748 4.119797 6.095436 6.159443 7.451234 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913048 13.228258 13.598796 12.713539 11.341153 33 H 11.051018 12.175634 12.169953 11.034701 9.786600 34 H 6.961520 8.220274 8.621746 7.868286 6.543037 35 H 8.143679 8.961566 8.749685 7.669971 6.702656 36 H 6.254981 7.325198 7.327648 6.258588 4.970932 37 H 2.922607 4.252582 5.282380 5.303563 4.304183 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613331 9.735872 9.783626 8.717202 7.449148 43 H 8.517898 9.746570 10.031555 9.150202 7.832346 31 32 33 34 35 31 C 0.000000 32 H 15.006308 0.000000 33 H 13.458709 4.166948 0.000000 34 H 10.008204 5.504269 6.080772 0.000000 35 H 9.851642 7.882505 6.997012 4.191179 0.000000 36 H 8.645773 6.865466 4.864489 3.963288 5.177174 37 H 6.622009 9.745324 9.771019 5.005279 7.556404 38 H 4.582952 11.781794 11.257459 6.906004 8.587894 39 H 2.675668 14.045795 13.147899 9.025612 9.915810 40 H 2.676301 13.175474 11.220950 8.449441 7.757232 41 H 4.595918 10.706278 8.914837 6.105955 5.944671 42 H 11.092456 5.195673 2.573301 4.785176 6.271880 43 H 11.396475 4.810911 3.530609 4.754020 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591358 2.279790 0.000000 39 H 8.313962 4.705987 2.453821 0.000000 40 H 6.590400 6.321152 4.956553 4.303159 0.000000 41 H 4.194481 4.776243 4.296245 4.955348 2.475366 42 H 2.491822 7.491423 8.824335 10.690007 8.997404 43 H 3.227436 6.971380 8.518639 10.596877 9.608887 41 42 43 41 H 0.000000 42 H 6.657437 0.000000 43 H 7.234852 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258439 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8541316829 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8199842350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2492 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2635 616. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001325 -0.000000171 -0.000000097 2 9 -0.000000345 -0.000001707 -0.000000023 3 9 -0.000001095 0.000001181 0.000000082 4 8 0.000001073 0.000000643 -0.000000031 5 1 0.000001225 0.000000772 -0.000000168 6 7 -0.000000004 0.000001939 0.000000135 7 7 0.000000723 0.000001265 -0.000000111 8 7 0.000000333 0.000001800 0.000000009 9 7 0.000000194 -0.000000163 -0.000000066 10 7 -0.000000959 -0.000001981 0.000000074 11 6 0.000000883 0.000001762 -0.000000163 12 6 -0.000000209 0.000002223 -0.000000244 13 6 0.000000170 0.000001638 0.000000132 14 6 0.000000494 0.000001133 0.000000044 15 6 -0.000000443 -0.000000060 0.000000062 16 6 0.000000054 -0.000000487 -0.000000021 17 6 -0.000000252 -0.000000889 0.000000079 18 6 -0.000001365 -0.000000885 0.000000101 19 6 -0.000001757 -0.000000036 0.000000148 20 6 -0.000000904 0.000000311 0.000000158 21 6 -0.000000043 0.000000550 -0.000000022 22 6 0.000000419 0.000000126 -0.000000116 23 6 0.000001076 -0.000000794 -0.000000103 24 6 0.000000521 -0.000000587 -0.000000038 25 6 0.000000148 -0.000000912 0.000000007 26 6 0.000000526 -0.000001260 -0.000000009 27 6 0.000000270 -0.000001612 -0.000000114 28 6 -0.000000398 -0.000001403 0.000000023 29 6 -0.000000783 -0.000001076 0.000000077 30 6 -0.000000530 -0.000000710 0.000000094 31 6 -0.000000820 -0.000001667 0.000000156 32 1 0.000001082 0.000001446 -0.000000040 33 1 -0.000000733 0.000002362 0.000000062 34 1 0.000000623 -0.000000557 -0.000000067 35 1 -0.000001587 -0.000001392 0.000000131 36 1 -0.000000436 0.000000903 0.000000001 37 1 0.000001643 -0.000001067 -0.000000135 38 1 0.000001153 -0.000001252 -0.000000141 39 1 0.000000620 -0.000001776 -0.000000082 40 1 -0.000001407 -0.000001037 0.000000168 41 1 -0.000000880 -0.000000544 0.000000123 42 1 -0.000000286 0.000001919 0.000000010 43 1 0.000000680 0.000002050 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002362 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000127 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 113 DE= 1.05D-11 DEPred=-3.65D-12 R=-2.87D+00 Trust test=-2.87D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00051 0.00183 0.00321 0.01037 0.01082 Eigenvalues --- 0.01241 0.01450 0.01511 0.01594 0.01812 Eigenvalues --- 0.01888 0.01909 0.02012 0.02049 0.02100 Eigenvalues --- 0.02110 0.02151 0.02160 0.02177 0.02194 Eigenvalues --- 0.02209 0.02212 0.02238 0.02281 0.02423 Eigenvalues --- 0.02466 0.02511 0.02550 0.02630 0.02746 Eigenvalues --- 0.02826 0.03464 0.05234 0.05328 0.05543 Eigenvalues --- 0.05755 0.06311 0.06578 0.07018 0.07422 Eigenvalues --- 0.07740 0.08461 0.09284 0.10107 0.12206 Eigenvalues --- 0.13054 0.15466 0.15839 0.15957 0.15990 Eigenvalues --- 0.16000 0.16007 0.16042 0.16124 0.16229 Eigenvalues --- 0.16767 0.17800 0.19062 0.20452 0.21120 Eigenvalues --- 0.22014 0.22725 0.22886 0.23041 0.23930 Eigenvalues --- 0.24040 0.24332 0.24685 0.24714 0.25001 Eigenvalues --- 0.25037 0.25646 0.26020 0.26447 0.27857 Eigenvalues --- 0.28993 0.30375 0.30686 0.31481 0.32366 Eigenvalues --- 0.32954 0.33297 0.34450 0.34780 0.34998 Eigenvalues --- 0.35118 0.35184 0.35274 0.35366 0.35422 Eigenvalues --- 0.35472 0.35551 0.35671 0.35737 0.35810 Eigenvalues --- 0.35998 0.36061 0.36836 0.40603 0.42070 Eigenvalues --- 0.42540 0.42763 0.43935 0.45846 0.46674 Eigenvalues --- 0.47005 0.47890 0.48567 0.49185 0.50122 Eigenvalues --- 0.51119 0.51329 0.52674 0.53516 0.53677 Eigenvalues --- 0.55267 0.56812 0.57381 0.58891 0.61190 Eigenvalues --- 0.64558 0.68704 1.28806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.49904213D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10497 0.89503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98043 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 -0.00000 0.00000 0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.00000 -0.00163 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.825158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726305 5.241536 7.313103 2 9 0 -1.081840 8.017286 3.886914 3 9 0 3.941718 9.708331 4.064353 4 8 0 3.113887 5.632910 4.849566 5 1 0 3.282445 5.418424 3.910368 6 7 0 5.207399 7.486104 0.927542 7 7 0 4.350321 6.048694 2.434504 8 7 0 4.957690 7.084116 3.062194 9 7 0 2.066894 7.504828 8.473769 10 7 0 -0.539587 9.410704 15.374331 11 6 0 4.524171 6.338775 1.157599 12 6 0 5.457635 7.928323 2.149241 13 6 0 4.960716 7.154476 4.513428 14 6 0 3.562381 6.916825 5.053807 15 6 0 2.450037 8.030580 4.955241 16 6 0 1.092114 7.559658 4.616786 17 6 0 0.152626 8.435642 4.211318 18 6 0 0.395125 9.854256 4.354305 19 6 0 1.684809 10.264476 4.333394 20 6 0 2.693115 9.394723 4.472221 21 6 0 3.118993 7.538250 6.306817 22 6 0 2.337715 6.872012 7.368993 23 6 0 1.066197 5.465755 8.879148 24 6 0 1.345624 6.720367 9.345929 25 6 0 0.942366 7.281867 10.649952 26 6 0 0.409218 6.470502 11.659481 27 6 0 0.024327 7.012870 12.874916 28 6 0 0.174983 8.386313 13.099485 29 6 0 0.713148 9.206771 12.102040 30 6 0 1.092432 8.653122 10.889322 31 6 0 -0.220115 8.952823 14.357587 32 1 0 4.145162 5.699422 0.373699 33 1 0 5.983076 8.833366 2.414268 34 1 0 0.855983 6.508025 4.712406 35 1 0 -0.443494 10.491799 4.629430 36 1 0 3.764727 8.310592 6.711812 37 1 0 0.507980 4.673822 9.356481 38 1 0 0.300892 5.402535 11.506717 39 1 0 -0.386174 6.377434 13.651186 40 1 0 0.830482 10.269959 12.278167 41 1 0 1.509565 9.282296 10.112342 42 1 0 5.360210 8.120745 4.807193 43 1 0 5.603745 6.364682 4.909647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227737 0.000000 3 F 5.951024 5.303513 0.000000 4 O 2.854395 4.920983 4.232129 0.000000 5 H 3.745860 5.079529 4.343000 0.978013 0.000000 6 N 7.611274 6.970980 4.047199 4.816575 4.108284 7 N 5.598008 5.957619 4.026947 2.744845 1.927635 8 N 5.648643 6.166594 2.987143 2.949628 2.510054 9 N 2.566250 5.587162 5.273835 4.211308 5.162874 10 N 9.354124 11.584318 12.169071 11.763940 12.726692 11 C 6.849979 6.457083 4.488026 4.014694 3.157003 12 C 6.914269 6.766990 3.022265 4.248980 3.759337 13 C 4.686036 6.135914 2.786072 2.416388 2.488805 14 C 3.358897 4.913394 2.985870 1.375245 1.905524 15 C 3.723180 3.689940 2.415293 2.490117 2.933943 16 C 3.611926 2.338421 3.611402 2.802518 3.143479 17 C 4.722271 1.343193 3.999819 4.126952 4.357745 18 C 5.639478 2.402986 3.561416 5.045464 5.311337 19 C 5.840403 3.592152 2.339939 4.874433 5.120118 20 C 5.123895 4.060813 1.350450 3.804034 4.058811 21 C 2.868290 4.871592 3.227193 2.398734 3.203646 22 C 1.742240 5.012972 4.640924 2.912958 3.868788 23 C 1.714210 6.003897 7.032093 4.523108 5.440843 24 C 2.542487 6.113545 6.600203 4.952433 5.915374 25 C 3.988994 7.097672 7.632429 6.409293 7.373628 26 C 4.704900 8.064032 8.980427 7.375075 8.331330 27 C 6.080141 9.111347 10.011867 8.709529 9.670610 28 C 6.765977 9.305227 9.877735 9.180389 10.144188 29 C 6.299484 8.492653 8.676384 8.434121 9.383834 30 C 4.982977 7.359719 7.470750 7.048873 7.997826 31 C 8.196765 10.547645 11.128447 10.608480 11.571702 32 H 7.363142 6.710940 5.452858 4.593620 3.651201 33 H 7.417542 7.262762 2.766855 4.940227 4.603646 34 H 3.020774 2.591228 4.492626 2.425442 2.778168 35 H 6.282945 2.661209 4.490347 6.025962 6.335519 36 H 3.733071 5.617410 2.999007 3.325888 4.055283 37 H 2.445815 6.604729 8.071150 5.293664 6.157291 38 H 4.432169 8.173755 9.337252 7.230745 8.160541 39 H 6.776735 9.925426 11.033263 9.501224 10.452847 40 H 7.123160 8.896328 8.801248 9.049877 9.978455 41 H 4.920412 6.860874 6.532614 6.602171 7.519114 42 H 5.270170 6.508274 2.254853 3.352176 3.524761 43 H 4.698149 6.962337 3.828426 2.595861 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618692 6.149702 0.000000 10 N 15.666577 14.235640 13.682901 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805397 15.401100 12 C 1.323149 2.200119 1.340192 7.188611 14.596820 13 C 3.609627 2.432542 1.452941 4.917444 12.381564 14 C 4.478417 2.869712 2.437497 3.778673 11.382390 15 C 4.911401 3.727341 3.281424 3.578163 10.927032 16 C 5.527341 4.202533 4.193515 3.978633 11.036920 17 C 6.102093 5.145409 5.122084 4.764380 11.226877 18 C 6.364655 5.814767 5.491832 5.028380 11.068487 19 C 5.632745 5.336998 4.737339 4.990425 11.295094 20 C 4.746494 4.253767 3.529218 4.469479 11.371307 21 C 5.770681 4.327789 3.756943 2.409088 9.955456 22 C 7.078452 5.392367 5.045569 1.301664 8.877458 23 C 9.190180 7.256634 7.183297 2.307281 7.767147 24 C 9.293487 7.566185 7.257042 1.377053 6.865389 25 C 10.618733 8.979336 8.586967 2.459685 5.389609 26 C 11.799513 10.040440 9.745689 3.737176 4.831680 27 C 13.031804 11.342225 10.983289 4.876905 3.509229 28 C 13.201961 11.689300 11.194517 5.074800 2.595171 29 C 12.166691 10.801098 10.209829 4.230082 3.509818 30 C 10.841215 9.427664 8.869381 2.846587 4.832466 31 C 14.559371 13.095143 12.565334 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555105 16.147429 33 H 2.151080 3.228111 2.128638 7.336146 14.520388 34 H 5.849501 4.196454 4.458596 4.075263 11.137765 35 H 7.393968 6.894892 6.575812 5.477498 10.799579 36 H 6.018211 4.873856 4.030771 2.576118 9.735327 37 H 10.051889 8.035399 8.076353 3.350222 7.729810 38 H 11.846266 9.955925 9.788945 4.091109 5.632962 39 H 13.943039 12.180165 11.882046 5.839025 3.491918 40 H 12.479741 11.274132 10.588559 4.862933 3.493084 41 H 10.062844 8.802004 8.150223 2.480913 5.648367 42 H 3.934185 3.308009 2.069213 4.966796 12.171114 43 H 4.155940 2.792357 2.085199 5.149001 12.511131 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646108 4.114576 2.695601 1.577173 0.000000 16 C 5.023500 5.028167 3.891136 2.589680 1.476575 17 C 5.729962 5.714250 4.985016 3.826620 2.448590 18 C 6.294963 5.848122 5.306482 4.375993 2.812397 19 C 5.792994 4.945942 4.520627 3.905257 2.441834 20 C 4.866036 3.897324 3.187855 2.689581 1.467407 21 C 5.470623 4.786110 2.599129 1.467241 1.586395 22 C 6.606538 6.172156 3.887695 2.619523 2.679756 23 C 8.505414 8.404798 6.089218 4.792679 4.887780 24 C 8.791901 8.376163 6.050654 4.834762 4.713229 25 C 10.189383 9.647158 7.336232 6.189877 5.938298 26 C 11.280059 10.865378 8.500002 7.333252 7.179528 27 C 12.569746 12.058150 9.710946 8.584684 8.345121 28 C 12.873092 12.166512 9.906616 8.852502 8.463517 29 C 11.938596 11.099675 8.935367 7.939746 7.448284 30 C 10.575418 9.796395 7.606681 6.570283 6.119148 31 C 14.268188 13.502969 11.268653 10.247580 9.817554 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151287 1.079551 2.875824 4.062026 4.425311 34 H 5.110862 5.455480 4.160087 2.758308 2.217690 35 H 7.347034 6.895365 6.352689 5.385867 3.812646 36 H 5.942567 4.881509 2.756789 2.175434 2.211868 37 H 9.280276 9.329264 7.031050 5.733536 5.866031 38 H 11.216812 10.978796 8.584250 7.387180 7.378840 39 H 13.423960 12.994234 10.615633 9.476126 9.294969 40 H 12.359797 11.379321 9.330394 8.420105 7.827070 41 H 9.896443 8.990632 6.912734 5.949645 5.389524 42 H 4.146555 2.666689 1.086079 2.177713 2.915332 43 H 3.904359 3.175872 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639111 3.741091 4.073775 3.658359 2.644543 22 C 3.098229 4.146138 4.664309 4.598908 3.857677 23 C 4.748982 5.607448 6.339044 6.638846 6.124105 24 C 4.809727 5.543432 5.970010 6.148273 5.720223 25 C 6.041415 6.588695 6.822890 7.024677 6.759708 26 C 7.159062 7.707318 8.050813 8.348229 8.088509 27 C 8.344810 8.780584 8.989537 9.289119 9.132411 28 C 8.572087 8.888332 8.870259 9.091283 9.043648 29 C 7.673697 7.948101 7.781244 7.900298 7.884778 30 C 6.367133 6.747315 6.680973 6.776987 6.655174 31 C 9.927037 10.166277 10.062642 10.287547 10.315166 32 H 5.548456 6.176938 6.868089 6.524740 5.706275 33 H 5.513160 6.114059 6.002595 4.919981 3.920986 34 H 1.082050 2.112228 3.396746 3.865426 3.430127 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477916 4.394927 4.392603 3.714915 2.709144 37 H 5.579782 6.383593 7.202180 7.607347 7.135665 38 H 7.262945 7.902187 8.425182 8.775549 8.434716 39 H 9.230568 9.676654 9.956441 10.306275 10.140979 40 H 8.130864 8.300497 7.946693 7.990577 8.072685 41 H 5.774330 6.113933 5.892716 5.864437 5.764060 42 H 4.309028 5.251015 5.278469 4.281196 2.974664 43 H 4.676383 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475932 0.000000 26 C 6.093766 4.721081 3.028430 2.508349 1.400610 27 C 7.279622 5.973842 4.409673 3.779568 2.421903 28 C 7.451627 6.309442 5.209143 4.270241 2.794439 29 C 6.492816 5.521961 4.950442 3.765419 2.422056 30 C 5.133151 4.137125 3.768395 2.486305 1.400057 31 C 8.829810 7.727400 6.620237 5.705446 4.229658 32 H 6.295729 7.319561 9.048607 9.454134 10.879495 33 H 5.003223 6.456382 8.792678 8.603409 9.779693 34 H 2.953764 3.063571 4.300262 4.664158 5.988384 35 H 4.922235 5.323832 6.752807 6.298414 6.962110 36 H 1.085130 2.130202 4.480236 3.914007 4.953075 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288237 4.840328 2.737482 2.738092 2.162735 39 H 8.220307 6.865139 5.070788 4.653167 3.404470 40 H 6.953886 6.157742 5.889760 4.632817 3.404746 41 H 4.484860 3.744498 4.035261 2.679132 2.147664 42 H 2.758846 4.154230 6.486011 6.219171 7.372849 43 H 3.082749 4.119796 6.095437 6.159440 7.451228 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913049 13.228259 13.598799 12.713544 11.341157 33 H 11.051017 12.175633 12.169949 11.034695 9.786594 34 H 6.961527 8.220285 8.621764 7.868311 6.543060 35 H 8.143683 8.961576 8.749710 7.670008 6.702690 36 H 6.254982 7.325197 7.327643 6.258580 4.970923 37 H 2.922605 4.252581 5.282381 5.303566 4.304186 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613332 9.735871 9.783620 8.717192 7.449138 43 H 8.517897 9.746566 10.031545 9.150187 7.832332 31 32 33 34 35 31 C 0.000000 32 H 15.006312 0.000000 33 H 13.458704 4.166948 0.000000 34 H 10.008223 5.504264 6.080768 0.000000 35 H 9.851670 7.882505 6.997009 4.191179 0.000000 36 H 8.645768 6.865466 4.864489 3.963290 5.177172 37 H 6.622011 9.745323 9.771018 5.005281 7.556399 38 H 4.582952 11.781793 11.257462 6.906004 8.587887 39 H 2.675669 14.045796 13.147900 9.025619 9.915814 40 H 2.676301 13.175480 11.220941 8.449469 7.757282 41 H 4.595917 10.706284 8.914828 6.105985 5.944717 42 H 11.092448 5.195673 2.573301 4.785177 6.271880 43 H 11.396464 4.810911 3.530610 4.754019 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591363 2.279786 0.000000 39 H 8.313963 4.705985 2.453821 0.000000 40 H 6.590389 6.321155 4.956553 4.303159 0.000000 41 H 4.194468 4.776246 4.296245 4.955348 2.475365 42 H 2.491823 7.491424 8.824341 10.690008 8.997389 43 H 3.227437 6.971382 8.518645 10.596877 9.608867 41 42 43 41 H 0.000000 42 H 6.657422 0.000000 43 H 7.234833 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258435 0.0643666 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8538765118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8197290699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1868 1799. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001326 -0.000000299 -0.000000093 2 9 -0.000000249 -0.000001672 0.000000043 3 9 -0.000001148 0.000001151 0.000000063 4 8 0.000001112 0.000000647 -0.000000100 5 1 0.000001207 0.000000786 -0.000000120 6 7 0.000000072 0.000002032 -0.000000046 7 7 0.000000831 0.000001521 -0.000000067 8 7 0.000000279 0.000001743 -0.000000082 9 7 0.000000035 -0.000000120 0.000000018 10 7 -0.000001037 -0.000001941 0.000000109 11 6 0.000000661 0.000001591 -0.000000053 12 6 -0.000000167 0.000002091 0.000000092 13 6 0.000000236 0.000001686 -0.000000028 14 6 0.000000388 0.000000939 -0.000000038 15 6 -0.000000246 0.000000136 0.000000026 16 6 0.000000035 -0.000000503 -0.000000002 17 6 -0.000000483 -0.000000966 0.000000029 18 6 -0.000001241 -0.000000831 0.000000136 19 6 -0.000001657 -0.000000126 0.000000135 20 6 -0.000001019 0.000000430 0.000000115 21 6 0.000000036 0.000000579 -0.000000036 22 6 0.000000397 0.000000079 -0.000000035 23 6 0.000001200 -0.000000730 -0.000000103 24 6 0.000000514 -0.000000580 -0.000000078 25 6 0.000000176 -0.000000899 -0.000000007 26 6 0.000000664 -0.000001254 -0.000000027 27 6 0.000000364 -0.000001483 -0.000000020 28 6 -0.000000461 -0.000001398 0.000000089 29 6 -0.000000956 -0.000001096 0.000000105 30 6 -0.000000615 -0.000000768 0.000000054 31 6 -0.000000720 -0.000001763 -0.000000010 32 1 0.000001050 0.000001457 -0.000000103 33 1 -0.000000698 0.000002372 0.000000042 34 1 0.000000607 -0.000000612 -0.000000054 35 1 -0.000001617 -0.000001382 0.000000158 36 1 -0.000000408 0.000000919 0.000000040 37 1 0.000001655 -0.000001057 -0.000000143 38 1 0.000001273 -0.000001283 -0.000000098 39 1 0.000000716 -0.000001789 -0.000000052 40 1 -0.000001530 -0.000001024 0.000000117 41 1 -0.000000965 -0.000000527 0.000000072 42 1 -0.000000303 0.000001902 0.000000022 43 1 0.000000689 0.000002045 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000889 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 0.000000043 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 114 DE= 1.46D-11 DEPred=-4.83D-11 R=-3.02D-01 Trust test=-3.02D-01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00182 0.00266 0.00392 0.00748 0.01072 Eigenvalues --- 0.01225 0.01240 0.01503 0.01593 0.01813 Eigenvalues --- 0.01876 0.01900 0.01932 0.02049 0.02091 Eigenvalues --- 0.02106 0.02114 0.02152 0.02161 0.02193 Eigenvalues --- 0.02207 0.02213 0.02227 0.02268 0.02374 Eigenvalues --- 0.02466 0.02515 0.02547 0.02591 0.02722 Eigenvalues --- 0.02765 0.03471 0.04491 0.05325 0.05484 Eigenvalues --- 0.05756 0.06001 0.06575 0.06653 0.07237 Eigenvalues --- 0.07549 0.08459 0.09040 0.10125 0.12172 Eigenvalues --- 0.13129 0.14696 0.15748 0.15881 0.15961 Eigenvalues --- 0.15993 0.16000 0.16005 0.16043 0.16132 Eigenvalues --- 0.16572 0.17608 0.18986 0.20291 0.21114 Eigenvalues --- 0.21983 0.22171 0.22865 0.23026 0.23940 Eigenvalues --- 0.23963 0.24216 0.24342 0.24752 0.24959 Eigenvalues --- 0.25019 0.25642 0.25951 0.26252 0.27583 Eigenvalues --- 0.29051 0.29776 0.30464 0.31398 0.32401 Eigenvalues --- 0.33247 0.33432 0.34228 0.34712 0.35015 Eigenvalues --- 0.35030 0.35183 0.35248 0.35364 0.35423 Eigenvalues --- 0.35471 0.35506 0.35684 0.35761 0.35810 Eigenvalues --- 0.36002 0.36053 0.36946 0.40394 0.41641 Eigenvalues --- 0.42149 0.42558 0.44214 0.45839 0.46177 Eigenvalues --- 0.46672 0.47824 0.48250 0.48828 0.49919 Eigenvalues --- 0.50385 0.51456 0.51881 0.52589 0.53662 Eigenvalues --- 0.55428 0.56720 0.57358 0.58219 0.61180 Eigenvalues --- 0.64567 0.67680 1.28535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.28461687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75046 0.24954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 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0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.087967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726309 5.241533 7.313104 2 9 0 -1.081844 8.017289 3.886927 3 9 0 3.941714 9.708329 4.064343 4 8 0 3.113887 5.632909 4.849565 5 1 0 3.282441 5.418425 3.910365 6 7 0 5.207409 7.486102 0.927541 7 7 0 4.350312 6.048701 2.434499 8 7 0 4.957689 7.084117 3.062192 9 7 0 2.066896 7.504827 8.473768 10 7 0 -0.539595 9.410709 15.374325 11 6 0 4.524169 6.338780 1.157595 12 6 0 5.457646 7.928319 2.149240 13 6 0 4.960716 7.154475 4.513425 14 6 0 3.562381 6.916824 5.053805 15 6 0 2.450037 8.030578 4.955241 16 6 0 1.092113 7.559657 4.616788 17 6 0 0.152623 8.435643 4.211328 18 6 0 0.395124 9.854257 4.354320 19 6 0 1.684808 10.264474 4.333403 20 6 0 2.693114 9.394722 4.472221 21 6 0 3.118994 7.538248 6.306817 22 6 0 2.337717 6.872010 7.368993 23 6 0 1.066201 5.465752 8.879149 24 6 0 1.345626 6.720365 9.345929 25 6 0 0.942366 7.281866 10.649951 26 6 0 0.409220 6.470502 11.659481 27 6 0 0.024328 7.012871 12.874915 28 6 0 0.174979 8.386315 13.099481 29 6 0 0.713143 9.206773 12.102035 30 6 0 1.092429 8.653123 10.889318 31 6 0 -0.220121 8.952826 14.357582 32 1 0 4.145155 5.699432 0.373694 33 1 0 5.983095 8.833357 2.414269 34 1 0 0.855982 6.508024 4.712406 35 1 0 -0.443493 10.491799 4.629452 36 1 0 3.764729 8.310590 6.711811 37 1 0 0.507985 4.673820 9.356483 38 1 0 0.300897 5.402535 11.506719 39 1 0 -0.386173 6.377436 13.651186 40 1 0 0.830474 10.269961 12.278161 41 1 0 1.509561 9.282296 10.112337 42 1 0 5.360210 8.120744 4.807191 43 1 0 5.603745 6.364681 4.909644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227737 0.000000 3 F 5.951027 5.303511 0.000000 4 O 2.854395 4.920985 4.232129 0.000000 5 H 3.745860 5.079530 4.342997 0.978013 0.000000 6 N 7.611279 6.970999 4.047197 4.816579 4.108288 7 N 5.598008 5.957618 4.026937 2.744844 1.927635 8 N 5.648644 6.166601 2.987139 2.949629 2.510057 9 N 2.566250 5.587153 5.273840 4.211308 5.162874 10 N 9.354124 11.584298 12.169076 11.763940 12.726691 11 C 6.849983 6.457092 4.488017 4.014697 3.157006 12 C 6.914274 6.767008 3.022268 4.248984 3.759341 13 C 4.686036 6.135917 2.786074 2.416388 2.488807 14 C 3.358897 4.913395 2.985871 1.375245 1.905523 15 C 3.723181 3.689940 2.415294 2.490117 2.933940 16 C 3.611928 2.338421 3.611401 2.802519 3.143476 17 C 4.722271 1.343193 3.999818 4.126954 4.357745 18 C 5.639475 2.402986 3.561416 5.045465 5.311336 19 C 5.840401 3.592151 2.339940 4.874432 5.120116 20 C 5.123896 4.060813 1.350450 3.804034 4.058808 21 C 2.868290 4.871590 3.227198 2.398734 3.203645 22 C 1.742240 5.012967 4.640928 2.912959 3.868787 23 C 1.714210 6.003892 7.032097 4.523109 5.440843 24 C 2.542487 6.113536 6.600208 4.952434 5.915374 25 C 3.988994 7.097659 7.632433 6.409294 7.373628 26 C 4.704900 8.064020 8.980432 7.375076 8.331330 27 C 6.080141 9.111333 10.011872 8.709530 9.670611 28 C 6.765977 9.305210 9.877739 9.180390 10.144188 29 C 6.299484 8.492635 8.676389 8.434121 9.383833 30 C 4.982977 7.359703 7.470754 7.048873 7.997826 31 C 8.196765 10.547626 11.128451 10.608481 11.571702 32 H 7.363145 6.710946 5.452847 4.593622 3.651203 33 H 7.417547 7.262786 2.766868 4.940231 4.603650 34 H 3.020778 2.591228 4.492625 2.425443 2.778164 35 H 6.282939 2.661210 4.490347 6.025962 6.335518 36 H 3.733071 5.617407 2.999014 3.325889 4.055283 37 H 2.445815 6.604724 8.071153 5.293665 6.157292 38 H 4.432170 8.173746 9.337257 7.230746 8.160542 39 H 6.776735 9.925412 11.033268 9.501225 10.452847 40 H 7.123159 8.896308 8.801253 9.049877 9.978454 41 H 4.920412 6.860857 6.532618 6.602171 7.519113 42 H 5.270170 6.508276 2.254857 3.352176 3.524762 43 H 4.698147 6.962339 3.828428 2.595861 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173660 6.618690 6.149702 0.000000 10 N 15.666581 14.235638 13.682901 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401100 12 C 1.323149 2.200119 1.340192 7.188615 14.596824 13 C 3.609627 2.432543 1.452941 4.917444 12.381565 14 C 4.478421 2.869710 2.437498 3.778673 11.382390 15 C 4.911407 3.727334 3.281424 3.578162 10.927030 16 C 5.527352 4.202527 4.193518 3.978630 11.036914 17 C 6.102110 5.145406 5.122089 4.764373 11.226862 18 C 6.364672 5.814764 5.491837 5.028369 11.068467 19 C 5.632758 5.336993 4.737342 4.990418 11.295081 20 C 4.746500 4.253760 3.529218 4.469478 11.371303 21 C 5.770685 4.327787 3.756943 2.409088 9.955456 22 C 7.078456 5.392365 5.045570 1.301664 8.877458 23 C 9.190185 7.256633 7.183298 2.307281 7.767147 24 C 9.293491 7.566183 7.257042 1.377053 6.865389 25 C 10.618737 8.979334 8.586968 2.459685 5.389609 26 C 11.799517 10.040439 9.745690 3.737176 4.831680 27 C 13.031808 11.342224 10.983290 4.876905 3.509229 28 C 13.201965 11.689298 11.194517 5.074800 2.595171 29 C 12.166695 10.801096 10.209829 4.230082 3.509819 30 C 10.841218 9.427661 8.869382 2.846587 4.832466 31 C 14.559374 13.095141 12.565335 6.476606 1.159951 32 H 2.151121 2.100237 3.131387 8.555104 16.147427 33 H 2.151080 3.228111 2.128638 7.336152 14.520395 34 H 5.849509 4.196449 4.458598 4.075263 11.137762 35 H 7.393988 6.894890 6.575817 5.477483 10.799550 36 H 6.018213 4.873854 4.030771 2.576118 9.735328 37 H 10.051895 8.035399 8.076354 3.350222 7.729810 38 H 11.846270 9.955926 9.788946 4.091109 5.632962 39 H 13.943043 12.180165 11.882047 5.839025 3.491918 40 H 12.479744 11.274128 10.588560 4.862933 3.493084 41 H 10.062846 8.802000 8.150223 2.480913 5.648367 42 H 3.934185 3.308009 2.069213 4.966796 12.171115 43 H 4.155938 2.792361 2.085199 5.149001 12.511133 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612706 1.517837 0.000000 15 C 4.646107 4.114584 2.695601 1.577172 0.000000 16 C 5.023502 5.028179 3.891137 2.589680 1.476576 17 C 5.729968 5.714267 4.985018 3.826620 2.448590 18 C 6.294969 5.848140 5.306483 4.375992 2.812397 19 C 5.792996 4.945958 4.520628 3.905256 2.441834 20 C 4.866034 3.897334 3.187855 2.689581 1.467407 21 C 5.470623 4.786114 2.599129 1.467242 1.586395 22 C 6.606540 6.172160 3.887695 2.619524 2.679756 23 C 8.505417 8.404802 6.089218 4.792680 4.887780 24 C 8.791903 8.376168 6.050654 4.834762 4.713229 25 C 10.189384 9.647162 7.336233 6.189878 5.938297 26 C 11.280061 10.865382 8.500003 7.333252 7.179528 27 C 12.569747 12.058154 9.710946 8.584684 8.345120 28 C 12.873092 12.166516 9.906617 8.852503 8.463516 29 C 11.938596 11.099679 8.935368 7.939746 7.448282 30 C 10.575418 9.796399 7.606681 6.570283 6.119146 31 C 14.268188 13.502973 11.268654 10.247580 9.817551 32 H 1.080240 3.137377 4.463146 4.870843 5.412785 33 H 3.151286 1.079551 2.875823 4.062032 4.425323 34 H 5.110863 5.455489 4.160088 2.758308 2.217690 35 H 7.347042 6.895384 6.352689 5.385865 3.812645 36 H 5.942567 4.881511 2.756789 2.175434 2.211868 37 H 9.280280 9.329269 7.031050 5.733536 5.866032 38 H 11.216815 10.978800 8.584251 7.387181 7.378840 39 H 13.423962 12.994237 10.615633 9.476127 9.294968 40 H 12.359796 11.379325 9.330395 8.420105 7.827067 41 H 9.896441 8.990636 6.912735 5.949645 5.389521 42 H 4.146554 2.666688 1.086079 2.177713 2.915331 43 H 3.904360 3.175869 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639110 3.741089 4.073771 3.658355 2.644544 22 C 3.098228 4.146134 4.664302 4.598903 3.857676 23 C 4.748982 5.607444 6.339038 6.638842 6.124105 24 C 4.809724 5.543425 5.969999 6.148266 5.720222 25 C 6.041411 6.588684 6.822877 7.024668 6.759706 26 C 7.159059 7.707309 8.050800 8.348220 8.088507 27 C 8.344806 8.780573 8.989522 9.289109 9.132409 28 C 8.572082 8.888318 8.870241 9.091271 9.043645 29 C 7.673691 7.948086 7.781225 7.900286 7.884775 30 C 6.367127 6.747302 6.680956 6.776976 6.655171 31 C 9.927031 10.166262 10.062622 10.287534 10.315163 32 H 5.548455 6.176941 6.868092 6.524739 5.706270 33 H 5.513176 6.114082 6.002621 4.920005 3.921004 34 H 1.082050 2.112228 3.396746 3.865425 3.430127 35 H 3.309940 2.181275 1.088777 2.160783 3.326650 36 H 3.477916 4.394924 4.392597 3.714911 2.709145 37 H 5.579782 6.383589 7.202173 7.607343 7.135666 38 H 7.262943 7.902180 8.425172 8.775542 8.434715 39 H 9.230564 9.676643 9.956426 10.306265 10.140977 40 H 8.130857 8.300481 7.946672 7.990563 8.072680 41 H 5.774323 6.113919 5.892697 5.864424 5.764057 42 H 4.309029 5.251017 5.278470 4.281196 2.974664 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539556 1.475933 0.000000 26 C 6.093766 4.721081 3.028431 2.508349 1.400610 27 C 7.279622 5.973842 4.409673 3.779568 2.421903 28 C 7.451627 6.309442 5.209143 4.270241 2.794439 29 C 6.492815 5.521961 4.950442 3.765419 2.422056 30 C 5.133151 4.137125 3.768395 2.486305 1.400057 31 C 8.829810 7.727400 6.620237 5.705446 4.229658 32 H 6.295729 7.319561 9.048610 9.454135 10.879496 33 H 5.003229 6.456388 8.792683 8.603415 9.779700 34 H 2.953765 3.063572 4.300264 4.664158 5.988384 35 H 4.922228 5.323822 6.752795 6.298397 6.962089 36 H 1.085130 2.130203 4.480235 3.914007 4.953075 37 H 4.931813 3.482826 1.080097 2.211358 2.943409 38 H 6.288237 4.840328 2.737482 2.738092 2.162735 39 H 8.220307 6.865139 5.070788 4.653167 3.404470 40 H 6.953886 6.157742 5.889760 4.632817 3.404746 41 H 4.484860 3.744497 4.035261 2.679132 2.147664 42 H 2.758845 4.154230 6.486011 6.219170 7.372849 43 H 3.082748 4.119796 6.095436 6.159440 7.451228 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913050 13.228260 13.598798 12.713542 11.341155 33 H 11.051023 12.175639 12.169955 11.034702 9.786601 34 H 6.961527 8.220284 8.621762 7.868307 6.543058 35 H 8.143664 8.961554 8.749684 7.669980 6.702664 36 H 6.254982 7.325198 7.327644 6.258581 4.970924 37 H 2.922605 4.252581 5.282381 5.303566 4.304186 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613331 9.735871 9.783620 8.717192 7.449138 43 H 8.517898 9.746568 10.031547 9.150189 7.832333 31 32 33 34 35 31 C 0.000000 32 H 15.006310 0.000000 33 H 13.458710 4.166948 0.000000 34 H 10.008221 5.504263 6.080781 0.000000 35 H 9.851642 7.882510 6.997035 4.191178 0.000000 36 H 8.645768 6.865465 4.864494 3.963291 5.177164 37 H 6.622011 9.745327 9.771024 5.005283 7.556389 38 H 4.582952 11.781796 11.257466 6.906005 8.587871 39 H 2.675669 14.045797 13.147905 9.025618 9.915792 40 H 2.676301 13.175477 11.220949 8.449465 7.757251 41 H 4.595917 10.706281 8.914836 6.105981 5.944691 42 H 11.092449 5.195672 2.573301 4.785177 6.271879 43 H 11.396466 4.810913 3.530604 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591362 2.279786 0.000000 39 H 8.313964 4.705985 2.453821 0.000000 40 H 6.590390 6.321155 4.956553 4.303159 0.000000 41 H 4.194469 4.776246 4.296245 4.955348 2.475365 42 H 2.491822 7.491423 8.824340 10.690008 8.997390 43 H 3.227437 6.971381 8.518645 10.596878 9.608869 41 42 43 41 H 0.000000 42 H 6.657422 0.000000 43 H 7.234835 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258436 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8539165263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8197690827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000005 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2848 1357. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2514 1380. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001327 -0.000000228 -0.000000149 2 9 -0.000000260 -0.000001686 -0.000000007 3 9 -0.000001169 0.000001152 0.000000142 4 8 0.000001098 0.000000663 -0.000000099 5 1 0.000001228 0.000000788 -0.000000101 6 7 -0.000000027 0.000002030 0.000000092 7 7 0.000000974 0.000001279 -0.000000104 8 7 0.000000294 0.000001819 0.000000037 9 7 0.000000105 -0.000000127 -0.000000013 10 7 -0.000000982 -0.000001964 0.000000087 11 6 0.000000736 0.000001680 -0.000000118 12 6 -0.000000266 0.000002177 -0.000000152 13 6 0.000000234 0.000001715 0.000000000 14 6 0.000000403 0.000000820 0.000000020 15 6 -0.000000315 0.000000322 0.000000027 16 6 0.000000028 -0.000000503 0.000000036 17 6 -0.000000458 -0.000000971 0.000000085 18 6 -0.000001303 -0.000000907 0.000000078 19 6 -0.000001491 -0.000000080 0.000000115 20 6 -0.000001045 0.000000316 0.000000138 21 6 0.000000036 0.000000580 -0.000000082 22 6 0.000000395 0.000000054 -0.000000035 23 6 0.000001153 -0.000000742 -0.000000118 24 6 0.000000503 -0.000000582 -0.000000025 25 6 0.000000158 -0.000000890 -0.000000012 26 6 0.000000601 -0.000001243 -0.000000054 27 6 0.000000297 -0.000001599 -0.000000051 28 6 -0.000000411 -0.000001434 0.000000012 29 6 -0.000000831 -0.000001047 0.000000027 30 6 -0.000000574 -0.000000772 0.000000064 31 6 -0.000000810 -0.000001687 0.000000170 32 1 0.000001076 0.000001433 -0.000000071 33 1 -0.000000740 0.000002386 0.000000071 34 1 0.000000609 -0.000000607 -0.000000043 35 1 -0.000001653 -0.000001356 0.000000106 36 1 -0.000000424 0.000000895 0.000000030 37 1 0.000001646 -0.000001045 -0.000000145 38 1 0.000001215 -0.000001263 -0.000000116 39 1 0.000000671 -0.000001772 -0.000000060 40 1 -0.000001468 -0.000001024 0.000000158 41 1 -0.000000931 -0.000000542 0.000000108 42 1 -0.000000303 0.000001912 0.000000015 43 1 0.000000675 0.000002046 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000069 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 115 DE= -2.55D-11 DEPred=-6.09D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00133 0.00184 0.00320 0.01070 0.01102 Eigenvalues --- 0.01236 0.01458 0.01516 0.01594 0.01811 Eigenvalues --- 0.01887 0.01908 0.02018 0.02051 0.02099 Eigenvalues --- 0.02108 0.02151 0.02161 0.02184 0.02194 Eigenvalues --- 0.02212 0.02212 0.02246 0.02287 0.02430 Eigenvalues --- 0.02467 0.02512 0.02546 0.02608 0.02744 Eigenvalues --- 0.02837 0.03474 0.04960 0.05341 0.05414 Eigenvalues --- 0.05740 0.06100 0.06619 0.06902 0.07350 Eigenvalues --- 0.07963 0.08386 0.09076 0.10137 0.12239 Eigenvalues --- 0.13101 0.15125 0.15543 0.15877 0.15965 Eigenvalues --- 0.16000 0.16001 0.16009 0.16042 0.16131 Eigenvalues --- 0.16702 0.17808 0.19048 0.20352 0.21169 Eigenvalues --- 0.21848 0.22144 0.22814 0.23020 0.23853 Eigenvalues --- 0.24041 0.24310 0.24566 0.24733 0.24976 Eigenvalues --- 0.25017 0.25631 0.25970 0.26287 0.27847 Eigenvalues --- 0.29088 0.29799 0.30604 0.31152 0.31820 Eigenvalues --- 0.32794 0.33242 0.34286 0.34777 0.34984 Eigenvalues --- 0.35036 0.35182 0.35247 0.35365 0.35415 Eigenvalues --- 0.35433 0.35472 0.35619 0.35704 0.35813 Eigenvalues --- 0.35997 0.36054 0.36314 0.40483 0.41444 Eigenvalues --- 0.42136 0.42551 0.44023 0.45820 0.46353 Eigenvalues --- 0.46675 0.47856 0.48477 0.48842 0.50071 Eigenvalues --- 0.50245 0.51332 0.51888 0.52661 0.53679 Eigenvalues --- 0.55263 0.56790 0.57348 0.58247 0.61146 Eigenvalues --- 0.64569 0.66419 1.28304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.32956780D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41036 0.58964 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 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000007 0.000004 NO Predicted change in Energy=-1.211385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726306 5.241534 7.313103 2 9 0 -1.081838 8.017291 3.886915 3 9 0 3.941722 9.708331 4.064359 4 8 0 3.113885 5.632910 4.849565 5 1 0 3.282444 5.418424 3.910367 6 7 0 5.207393 7.486106 0.927541 7 7 0 4.350322 6.048692 2.434502 8 7 0 4.957688 7.084115 3.062193 9 7 0 2.066896 7.504826 8.473769 10 7 0 -0.539592 9.410706 15.374328 11 6 0 4.524169 6.338775 1.157598 12 6 0 5.457630 7.928324 2.149240 13 6 0 4.960716 7.154474 4.513426 14 6 0 3.562381 6.916823 5.053807 15 6 0 2.450038 8.030580 4.955243 16 6 0 1.092115 7.559660 4.616788 17 6 0 0.152628 8.435646 4.211320 18 6 0 0.395129 9.854259 4.354307 19 6 0 1.684813 10.264478 4.333397 20 6 0 2.693118 9.394724 4.472225 21 6 0 3.118995 7.538247 6.306818 22 6 0 2.337717 6.872010 7.368993 23 6 0 1.066198 5.465753 8.879149 24 6 0 1.345625 6.720365 9.345929 25 6 0 0.942366 7.281866 10.649952 26 6 0 0.409223 6.470500 11.659483 27 6 0 0.024332 7.012869 12.874917 28 6 0 0.174980 8.386314 13.099483 29 6 0 0.713140 9.206772 12.102035 30 6 0 1.092425 8.653123 10.889318 31 6 0 -0.220118 8.952824 14.357585 32 1 0 4.145160 5.699422 0.373697 33 1 0 5.983069 8.833369 2.414267 34 1 0 0.855982 6.508028 4.712408 35 1 0 -0.443489 10.491803 4.629430 36 1 0 3.764731 8.310588 6.711813 37 1 0 0.507980 4.673821 9.356482 38 1 0 0.300903 5.402533 11.506721 39 1 0 -0.386166 6.377434 13.651189 40 1 0 0.830469 10.269961 12.278161 41 1 0 1.509555 9.282297 10.112336 42 1 0 5.360212 8.120741 4.807193 43 1 0 5.603745 6.364678 4.909644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227740 0.000000 3 F 5.951024 5.303514 0.000000 4 O 2.854395 4.920982 4.232130 0.000000 5 H 3.745861 5.079529 4.343002 0.978013 0.000000 6 N 7.611273 6.970974 4.047201 4.816573 4.108283 7 N 5.598009 5.957621 4.026953 2.744845 1.927635 8 N 5.648644 6.166593 2.987145 2.949628 2.510054 9 N 2.566250 5.587161 5.273832 4.211308 5.162874 10 N 9.354124 11.584313 12.169065 11.763940 12.726692 11 C 6.849980 6.457082 4.488031 4.014694 3.157002 12 C 6.914268 6.766984 3.022265 4.248979 3.759335 13 C 4.686036 6.135913 2.786072 2.416388 2.488804 14 C 3.358897 4.913394 2.985870 1.375245 1.905524 15 C 3.723181 3.689939 2.415293 2.490118 2.933944 16 C 3.611928 2.338421 3.611402 2.802518 3.143480 17 C 4.722274 1.343193 3.999820 4.126952 4.357746 18 C 5.639481 2.402985 3.561416 5.045464 5.311337 19 C 5.840406 3.592152 2.339939 4.874433 5.120119 20 C 5.123896 4.060813 1.350450 3.804035 4.058812 21 C 2.868290 4.871592 3.227191 2.398734 3.203646 22 C 1.742240 5.012972 4.640922 2.912959 3.868788 23 C 1.714210 6.003899 7.032091 4.523109 5.440844 24 C 2.542487 6.113545 6.600200 4.952433 5.915375 25 C 3.988995 7.097670 7.632424 6.409294 7.373628 26 C 4.704900 8.064034 8.980423 7.375076 8.331331 27 C 6.080141 9.111348 10.011862 8.709530 9.670611 28 C 6.765977 9.305223 9.877729 9.180389 10.144189 29 C 6.299483 8.492645 8.676378 8.434121 9.383834 30 C 4.982977 7.359712 7.470744 7.048873 7.997827 31 C 8.196765 10.547640 11.128441 10.608480 11.571702 32 H 7.363143 6.710940 5.452864 4.593620 3.651201 33 H 7.417540 7.262753 2.766850 4.940225 4.603644 34 H 3.020776 2.591228 4.492627 2.425442 2.778169 35 H 6.282949 2.661208 4.490347 6.025962 6.335520 36 H 3.733071 5.617411 2.999004 3.325888 4.055283 37 H 2.445815 6.604731 8.071148 5.293665 6.157292 38 H 4.432170 8.173762 9.337249 7.230745 8.160542 39 H 6.776735 9.925429 11.033259 9.501225 10.452848 40 H 7.123159 8.896316 8.801242 9.049877 9.978455 41 H 4.920412 6.860862 6.532608 6.602171 7.519114 42 H 5.270170 6.508274 2.254852 3.352176 3.524760 43 H 4.698148 6.962336 3.828426 2.595861 2.698591 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173655 6.618693 6.149702 0.000000 10 N 15.666575 14.235642 13.682901 7.618653 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401099 12 C 1.323149 2.200119 1.340192 7.188609 14.596818 13 C 3.609627 2.432542 1.452941 4.917444 12.381565 14 C 4.478416 2.869714 2.437497 3.778673 11.382390 15 C 4.911399 3.727344 3.281424 3.578162 10.927029 16 C 5.527338 4.202536 4.193515 3.978631 11.036916 17 C 6.102088 5.145411 5.122083 4.764380 11.226872 18 C 6.364649 5.814769 5.491831 5.028380 11.068483 19 C 5.632741 5.337002 4.737339 4.990425 11.295090 20 C 4.746492 4.253771 3.529219 4.469477 11.371303 21 C 5.770680 4.327791 3.756943 2.409088 9.955456 22 C 7.078451 5.392368 5.045569 1.301664 8.877458 23 C 9.190179 7.256635 7.183298 2.307281 7.767147 24 C 9.293485 7.566186 7.257042 1.377053 6.865389 25 C 10.618731 8.979337 8.586967 2.459685 5.389609 26 C 11.799512 10.040441 9.745689 3.737176 4.831680 27 C 13.031802 11.342226 10.983289 4.876904 3.509229 28 C 13.201959 11.689302 11.194517 5.074800 2.595171 29 C 12.166689 10.801100 10.209829 4.230082 3.509819 30 C 10.841213 9.427665 8.869382 2.846587 4.832466 31 C 14.559369 13.095144 12.565334 6.476606 1.159951 32 H 2.151121 2.100238 3.131388 8.555105 16.147429 33 H 2.151080 3.228111 2.128638 7.336143 14.520386 34 H 5.849498 4.196457 4.458596 4.075261 11.137760 35 H 7.393962 6.894895 6.575811 5.477500 10.799576 36 H 6.018210 4.873857 4.030771 2.576118 9.735328 37 H 10.051889 8.035400 8.076353 3.350222 7.729810 38 H 11.846264 9.955927 9.788944 4.091108 5.632962 39 H 13.943037 12.180166 11.882046 5.839024 3.491918 40 H 12.479739 11.274134 10.588561 4.862933 3.493084 41 H 10.062841 8.802005 8.150224 2.480914 5.648367 42 H 3.934185 3.308009 2.069213 4.966797 12.171116 43 H 4.155941 2.792355 2.085199 5.149002 12.511134 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612701 1.517837 0.000000 15 C 4.646110 4.114574 2.695602 1.577173 0.000000 16 C 5.023500 5.028163 3.891136 2.589679 1.476575 17 C 5.729961 5.714245 4.985016 3.826620 2.448590 18 C 6.294962 5.848116 5.306482 4.375993 2.812398 19 C 5.792995 4.945938 4.520628 3.905258 2.441835 20 C 4.866038 3.897322 3.187855 2.689581 1.467407 21 C 5.470623 4.786108 2.599129 1.467241 1.586395 22 C 6.606539 6.172154 3.887696 2.619523 2.679756 23 C 8.505415 8.404797 6.089218 4.792680 4.887780 24 C 8.791901 8.376162 6.050654 4.834762 4.713228 25 C 10.189383 9.647157 7.336233 6.189877 5.938296 26 C 11.280059 10.865376 8.500002 7.333251 7.179528 27 C 12.569746 12.058149 9.710946 8.584683 8.345120 28 C 12.873092 12.166510 9.906617 8.852502 8.463515 29 C 11.938596 11.099674 8.935369 7.939746 7.448281 30 C 10.575418 9.796393 7.606683 6.570283 6.119144 31 C 14.268188 13.502967 11.268654 10.247580 9.817551 32 H 1.080240 3.137377 4.463145 4.870844 5.412790 33 H 3.151287 1.079551 2.875824 4.062024 4.425306 34 H 5.110863 5.455477 4.160087 2.758308 2.217690 35 H 7.347033 6.895359 6.352690 5.385868 3.812647 36 H 5.942568 4.881507 2.756789 2.175434 2.211868 37 H 9.280277 9.329264 7.031051 5.733536 5.866031 38 H 11.216813 10.978794 8.584249 7.387180 7.378840 39 H 13.423961 12.994232 10.615632 9.476126 9.294968 40 H 12.359797 11.379320 9.330397 8.420105 7.827066 41 H 9.896442 8.990631 6.912737 5.949646 5.389519 42 H 4.146555 2.666689 1.086079 2.177713 2.915332 43 H 3.904358 3.175874 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639110 3.741092 4.073777 3.658360 2.644543 22 C 3.098229 4.146139 4.664310 4.598909 3.857676 23 C 4.748983 5.607450 6.339046 6.638848 6.124105 24 C 4.809726 5.543432 5.970010 6.148273 5.720221 25 C 6.041413 6.588693 6.822890 7.024676 6.759705 26 C 7.159062 7.707319 8.050815 8.348229 8.088507 27 C 8.344809 8.780585 8.989537 9.289118 9.132409 28 C 8.572083 8.888328 8.870256 9.091279 9.043644 29 C 7.673691 7.948094 7.781238 7.900293 7.884773 30 C 6.367127 6.747309 6.680967 6.776982 6.655169 31 C 9.927033 10.166273 10.062638 10.287543 10.315162 32 H 5.548458 6.176939 6.868090 6.524742 5.706278 33 H 5.513154 6.114051 6.002586 4.919973 3.920980 34 H 1.082050 2.112228 3.396746 3.865427 3.430127 35 H 3.309940 2.181274 1.088777 2.160783 3.326650 36 H 3.477916 4.394928 4.392604 3.714916 2.709144 37 H 5.579783 6.383595 7.202182 7.607349 7.135665 38 H 7.262947 7.902192 8.425187 8.775551 8.434715 39 H 9.230568 9.676656 9.956443 10.306276 10.140977 40 H 8.130856 8.300488 7.946684 7.990570 8.072678 41 H 5.774322 6.113924 5.892706 5.864429 5.764054 42 H 4.309028 5.251015 5.278470 4.281197 2.974664 43 H 4.676382 5.872924 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217096 1.367485 0.000000 25 C 4.864798 3.588826 2.539556 1.475933 0.000000 26 C 6.093765 4.721080 3.028431 2.508349 1.400610 27 C 7.279622 5.973842 4.409673 3.779568 2.421903 28 C 7.451627 6.309442 5.209143 4.270241 2.794439 29 C 6.492816 5.521961 4.950442 3.765419 2.422056 30 C 5.133151 4.137125 3.768395 2.486305 1.400057 31 C 8.829810 7.727400 6.620237 5.705446 4.229658 32 H 6.295730 7.319562 9.048608 9.454135 10.879496 33 H 5.003220 6.456379 8.792676 8.603407 9.779691 34 H 2.953764 3.063570 4.300262 4.664156 5.988381 35 H 4.922237 5.323835 6.752810 6.298415 6.962110 36 H 1.085130 2.130203 4.480235 3.914007 4.953075 37 H 4.931813 3.482826 1.080097 2.211358 2.943408 38 H 6.288236 4.840327 2.737483 2.738092 2.162735 39 H 8.220306 6.865138 5.070788 4.653167 3.404470 40 H 6.953887 6.157742 5.889759 4.632817 3.404746 41 H 4.484861 3.744498 4.035260 2.679132 2.147664 42 H 2.758846 4.154231 6.486012 6.219172 7.372850 43 H 3.082749 4.119797 6.095438 6.159442 7.451230 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913050 13.228260 13.598799 12.713543 11.341156 33 H 11.051015 12.175630 12.169946 11.034692 9.786592 34 H 6.961527 8.220283 8.621760 7.868304 6.543054 35 H 8.143687 8.961579 8.749708 7.670002 6.702684 36 H 6.254981 7.325197 7.327644 6.258582 4.970925 37 H 2.922606 4.252582 5.282381 5.303565 4.304185 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392727 3.871439 3.392186 2.144501 1.083309 42 H 8.613331 9.735871 9.783621 8.717194 7.449140 43 H 8.517898 9.746567 10.031548 9.150192 7.832336 31 32 33 34 35 31 C 0.000000 32 H 15.006312 0.000000 33 H 13.458701 4.166948 0.000000 34 H 10.008219 5.504266 6.080763 0.000000 35 H 9.851667 7.882505 6.997000 4.191178 0.000000 36 H 8.645768 6.865467 4.864486 3.963289 5.177174 37 H 6.622011 9.745324 9.771017 5.005281 7.556403 38 H 4.582952 11.781794 11.257458 6.906006 8.587894 39 H 2.675669 14.045797 13.147897 9.025619 9.915819 40 H 2.676301 13.175479 11.220939 8.449461 7.757272 41 H 4.595918 10.706283 8.914826 6.105976 5.944708 42 H 11.092450 5.195673 2.573301 4.785176 6.271881 43 H 11.396467 4.810910 3.530613 4.754019 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591360 2.279788 0.000000 39 H 8.313962 4.705986 2.453821 0.000000 40 H 6.590391 6.321154 4.956553 4.303159 0.000000 41 H 4.194471 4.776245 4.296245 4.955348 2.475365 42 H 2.491823 7.491425 8.824339 10.690008 8.997393 43 H 3.227438 6.971383 8.518643 10.596877 9.608873 41 42 43 41 H 0.000000 42 H 6.657426 0.000000 43 H 7.234839 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258435 0.0643667 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8539048799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8197574369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001335 -0.000000236 -0.000000095 2 9 -0.000000270 -0.000001675 0.000000027 3 9 -0.000001175 0.000001137 0.000000045 4 8 0.000001096 0.000000600 -0.000000129 5 1 0.000001208 0.000000795 -0.000000083 6 7 0.000000167 0.000001957 -0.000000002 7 7 0.000000600 0.000001517 -0.000000061 8 7 0.000000299 0.000001735 -0.000000068 9 7 0.000000099 -0.000000122 -0.000000015 10 7 -0.000001029 -0.000001932 0.000000151 11 6 0.000000767 0.000001663 -0.000000056 12 6 -0.000000171 0.000002125 -0.000000056 13 6 0.000000241 0.000001686 0.000000037 14 6 0.000000393 0.000000988 -0.000000034 15 6 -0.000000229 0.000000118 0.000000094 16 6 -0.000000014 -0.000000446 -0.000000077 17 6 -0.000000420 -0.000001064 0.000000043 18 6 -0.000001287 -0.000000738 0.000000146 19 6 -0.000001572 -0.000000240 0.000000176 20 6 -0.000001013 0.000000467 0.000000051 21 6 -0.000000000 0.000000608 -0.000000023 22 6 0.000000408 0.000000093 -0.000000072 23 6 0.000001151 -0.000000750 -0.000000085 24 6 0.000000496 -0.000000617 -0.000000051 25 6 0.000000181 -0.000000896 -0.000000018 26 6 0.000000582 -0.000001262 -0.000000018 27 6 0.000000299 -0.000001483 -0.000000028 28 6 -0.000000450 -0.000001396 0.000000099 29 6 -0.000000877 -0.000001099 0.000000135 30 6 -0.000000564 -0.000000745 0.000000087 31 6 -0.000000700 -0.000001796 -0.000000101 32 1 0.000001042 0.000001460 -0.000000074 33 1 -0.000000681 0.000002347 0.000000064 34 1 0.000000614 -0.000000624 -0.000000069 35 1 -0.000001631 -0.000001383 0.000000195 36 1 -0.000000413 0.000000900 0.000000036 37 1 0.000001652 -0.000001055 -0.000000142 38 1 0.000001203 -0.000001271 -0.000000124 39 1 0.000000667 -0.000001777 -0.000000092 40 1 -0.000001462 -0.000001041 0.000000136 41 1 -0.000000921 -0.000000537 0.000000108 42 1 -0.000000292 0.000001920 0.000000021 43 1 0.000000669 0.000002065 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000064 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 116 DE= 2.73D-12 DEPred=-1.21D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00248 0.00302 0.01004 0.01075 Eigenvalues --- 0.01226 0.01413 0.01509 0.01592 0.01811 Eigenvalues --- 0.01890 0.01913 0.01994 0.02054 0.02099 Eigenvalues --- 0.02111 0.02152 0.02154 0.02162 0.02194 Eigenvalues --- 0.02207 0.02212 0.02231 0.02274 0.02394 Eigenvalues --- 0.02467 0.02513 0.02570 0.02588 0.02749 Eigenvalues --- 0.02855 0.03464 0.04933 0.05334 0.05463 Eigenvalues --- 0.05726 0.06001 0.06550 0.06849 0.07334 Eigenvalues --- 0.07560 0.08428 0.09100 0.10041 0.12164 Eigenvalues --- 0.13182 0.15151 0.15700 0.15882 0.15963 Eigenvalues --- 0.16000 0.16003 0.16007 0.16042 0.16133 Eigenvalues --- 0.16638 0.17729 0.19100 0.20292 0.21117 Eigenvalues --- 0.21962 0.22187 0.22828 0.23033 0.23895 Eigenvalues --- 0.24034 0.24314 0.24550 0.24719 0.24995 Eigenvalues --- 0.25019 0.25652 0.25986 0.26362 0.27939 Eigenvalues --- 0.29045 0.30065 0.30587 0.31310 0.32065 Eigenvalues --- 0.32720 0.33268 0.34330 0.34757 0.34995 Eigenvalues --- 0.35046 0.35182 0.35251 0.35364 0.35421 Eigenvalues --- 0.35468 0.35472 0.35635 0.35709 0.35814 Eigenvalues --- 0.35997 0.36053 0.36437 0.40608 0.41639 Eigenvalues --- 0.42195 0.42549 0.43929 0.45824 0.46480 Eigenvalues --- 0.46673 0.47879 0.48548 0.48777 0.50080 Eigenvalues --- 0.50539 0.51333 0.51933 0.52652 0.53729 Eigenvalues --- 0.55335 0.56776 0.57446 0.58256 0.61107 Eigenvalues --- 0.64567 0.67089 1.28470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-9.90087934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12232 0.87768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29235 R2 3.23939 0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 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0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-3.002776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726232 5.241572 7.313078 2 9 0 -1.081845 8.017199 3.886803 3 9 0 3.941673 9.708346 4.064342 4 8 0 3.113908 5.632918 4.849589 5 1 0 3.282484 5.418421 3.910396 6 7 0 5.207430 7.486112 0.927571 7 7 0 4.350375 6.048694 2.434538 8 7 0 4.957710 7.084138 3.062225 9 7 0 2.066873 7.504842 8.473771 10 7 0 -0.539469 9.410676 15.374396 11 6 0 4.524232 6.338767 1.157632 12 6 0 5.457641 7.928350 2.149268 13 6 0 4.960713 7.154514 4.513457 14 6 0 3.562373 6.916846 5.053816 15 6 0 2.450007 8.030572 4.955210 16 6 0 1.092101 7.559619 4.616727 17 6 0 0.152605 8.435582 4.211234 18 6 0 0.395071 9.854202 4.354217 19 6 0 1.684747 10.264448 4.333332 20 6 0 2.693068 9.394717 4.472185 21 6 0 3.118947 7.538278 6.306809 22 6 0 2.337672 6.872036 7.368984 23 6 0 1.066137 5.465783 8.879130 24 6 0 1.345595 6.720383 9.345927 25 6 0 0.942364 7.281873 10.649964 26 6 0 0.409129 6.470520 11.659457 27 6 0 0.024270 7.012879 12.874904 28 6 0 0.175043 8.386301 13.099524 29 6 0 0.713293 9.206747 12.102115 30 6 0 1.092545 8.653108 10.889383 31 6 0 -0.220023 8.952802 14.357640 32 1 0 4.145248 5.699396 0.373734 33 1 0 5.983055 8.833410 2.414293 34 1 0 0.855990 6.507983 4.712348 35 1 0 -0.443567 10.491730 4.629318 36 1 0 3.764654 8.310642 6.711804 37 1 0 0.507914 4.673852 9.356458 38 1 0 0.300707 5.402569 11.506653 39 1 0 -0.386301 6.377452 13.651145 40 1 0 0.830718 10.269918 12.278281 41 1 0 1.509744 9.282273 10.112431 42 1 0 5.360187 8.120793 4.807218 43 1 0 5.603749 6.364735 4.909696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227692 0.000000 3 F 5.951011 5.303511 0.000000 4 O 2.854396 4.920985 4.232130 0.000000 5 H 3.745857 5.079525 4.343004 0.978013 0.000000 6 N 7.611268 6.970946 4.047196 4.816574 4.108285 7 N 5.598011 5.957608 4.026953 2.744848 1.927639 8 N 5.648651 6.166584 2.987145 2.949630 2.510058 9 N 2.566249 5.587237 5.273838 4.211304 5.162872 10 N 9.354126 11.584505 12.169082 11.763936 12.726693 11 C 6.849975 6.457059 4.488029 4.014696 3.157006 12 C 6.914270 6.766964 3.022259 4.248979 3.759338 13 C 4.686053 6.135913 2.786073 2.416388 2.488806 14 C 3.358902 4.913396 2.985867 1.375246 1.905525 15 C 3.723159 3.689939 2.415293 2.490114 2.933937 16 C 3.611893 2.338421 3.611401 2.802517 3.143471 17 C 4.722229 1.343193 3.999817 4.126953 4.357741 18 C 5.639433 2.402985 3.561416 5.045464 5.311335 19 C 5.840367 3.592151 2.339940 4.874432 5.120119 20 C 5.123871 4.060812 1.350450 3.804033 4.058811 21 C 2.868290 4.871596 3.227187 2.398732 3.203644 22 C 1.742239 5.012991 4.640919 2.912955 3.868785 23 C 1.714210 6.003906 7.032086 4.523108 5.440841 24 C 2.542487 6.113611 6.600203 4.952431 5.915373 25 C 3.988995 7.097780 7.632433 6.409291 7.373628 26 C 4.704899 8.064079 8.980431 7.375073 8.331327 27 C 6.080141 9.111428 10.011873 8.709526 9.670608 28 C 6.765979 9.305388 9.877744 9.180386 10.144189 29 C 6.299486 8.492874 8.676395 8.434118 9.383838 30 C 4.982980 7.359924 7.470759 7.048870 7.997830 31 C 8.196767 10.547821 11.128457 10.608477 11.571703 32 H 7.363134 6.710914 5.452862 4.593621 3.651204 33 H 7.417543 7.262734 2.766843 4.940225 4.603647 34 H 3.020747 2.591228 4.492625 2.425441 2.778155 35 H 6.282894 2.661208 4.490347 6.025960 6.335516 36 H 3.733080 5.617410 2.998994 3.325887 4.055283 37 H 2.445814 6.604728 8.071141 5.293664 6.157289 38 H 4.432168 8.173730 9.337256 7.230745 8.160537 39 H 6.776733 9.925469 11.033268 9.501221 10.452843 40 H 7.123163 8.896603 8.801261 9.049873 9.978461 41 H 4.920417 6.861137 6.532626 6.602170 7.519122 42 H 5.270187 6.508278 2.254856 3.352177 3.524763 43 H 4.698178 6.962335 3.828427 2.595858 2.698589 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173651 6.618692 6.149696 0.000000 10 N 15.666574 14.235640 13.682884 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401106 12 C 1.323149 2.200120 1.340192 7.188602 14.596802 13 C 3.609627 2.432542 1.452941 4.917431 12.381529 14 C 4.478412 2.869713 2.437496 3.778671 11.382384 15 C 4.911384 3.727336 3.281419 3.578191 10.927080 16 C 5.527315 4.202522 4.193506 3.978689 11.037023 17 C 6.102064 5.145401 5.122075 4.764444 11.227020 18 C 6.364632 5.814764 5.491827 5.028434 11.068624 19 C 5.632730 5.337000 4.737338 4.990459 11.295183 20 C 4.746480 4.253768 3.529216 4.469501 11.371357 21 C 5.770675 4.327790 3.756943 2.409087 9.955451 22 C 7.078446 5.392367 5.045568 1.301664 8.877458 23 C 9.190176 7.256637 7.183300 2.307281 7.767150 24 C 9.293483 7.566186 7.257039 1.377053 6.865390 25 C 10.618729 8.979337 8.586960 2.459685 5.389610 26 C 11.799512 10.040442 9.745692 3.737182 4.831680 27 C 13.031802 11.342226 10.983287 4.876908 3.509229 28 C 13.201958 11.689301 11.194504 5.074799 2.595171 29 C 12.166687 10.801098 10.209807 4.230076 3.509818 30 C 10.841211 9.427663 8.869361 2.846579 4.832465 31 C 14.559368 13.095143 12.565319 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147447 33 H 2.151080 3.228111 2.128639 7.336133 14.520360 34 H 5.849471 4.196438 4.458584 4.075324 11.137872 35 H 7.393945 6.894890 6.575808 5.477557 10.799749 36 H 6.018205 4.873857 4.030772 2.576103 9.735300 37 H 10.051885 8.035401 8.076356 3.350222 7.729818 38 H 11.846268 9.955931 9.788959 4.091121 5.632961 39 H 13.943037 12.180167 11.882049 5.839030 3.491919 40 H 12.479735 11.274130 10.588529 4.862923 3.493084 41 H 10.062839 8.802003 8.150195 2.480899 5.648366 42 H 3.934185 3.308010 2.069213 4.966782 12.171072 43 H 4.155944 2.792353 2.085199 5.148977 12.511069 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054577 3.612697 1.517837 0.000000 15 C 4.646097 4.114563 2.695602 1.577171 0.000000 16 C 5.023479 5.028146 3.891135 2.589681 1.476575 17 C 5.729943 5.714227 4.985015 3.826621 2.448589 18 C 6.294951 5.848103 5.306482 4.375991 2.812397 19 C 5.792989 4.945929 4.520629 3.905255 2.441835 20 C 4.866031 3.897312 3.187856 2.689578 1.467407 21 C 5.470620 4.786104 2.599132 1.467241 1.586397 22 C 6.606536 6.172150 3.887695 2.619524 2.679762 23 C 8.505414 8.404795 6.089223 4.792683 4.887779 24 C 8.791902 8.376157 6.050646 4.834762 4.713249 25 C 10.189386 9.647149 7.336216 6.189876 5.938329 26 C 11.280060 10.865377 8.500004 7.333256 7.179545 27 C 12.569748 12.058146 9.710939 8.584686 8.345145 28 C 12.873098 12.166498 9.906588 8.852499 8.463560 29 C 11.938604 11.099653 8.935321 7.939737 7.448342 30 C 10.575426 9.796374 7.606638 6.570274 6.119204 31 C 14.268194 13.502952 11.268621 10.247575 9.817599 32 H 1.080240 3.137377 4.463145 4.870841 5.412776 33 H 3.151286 1.079551 2.875824 4.062019 4.425296 34 H 5.110836 5.455458 4.160086 2.758311 2.217690 35 H 7.347022 6.895347 6.352690 5.385866 3.812646 36 H 5.942565 4.881504 2.756794 2.175433 2.211868 37 H 9.280275 9.329262 7.031057 5.733539 5.866027 38 H 11.216812 10.978807 8.584274 7.387192 7.378841 39 H 13.423960 12.994234 10.615636 9.476131 9.294984 40 H 12.359807 11.379291 9.330332 8.420091 7.827141 41 H 9.896454 8.990604 6.912673 5.949632 5.389599 42 H 4.146555 2.666689 1.086079 2.177713 2.915338 43 H 3.904358 3.175878 1.092818 2.119625 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728000 2.346450 1.338814 0.000000 21 C 2.639116 3.741093 4.073772 3.658353 2.644539 22 C 3.098246 4.146152 4.664314 4.598907 3.857676 23 C 4.748989 5.607451 6.339037 6.638836 6.124099 24 C 4.809772 5.543484 5.970049 6.148295 5.720236 25 C 6.041482 6.588779 6.822964 7.024722 6.759735 26 C 7.159094 7.707354 8.050841 8.348245 8.088521 27 C 8.344859 8.780646 8.989590 9.289152 9.132433 28 C 8.572178 8.888456 8.870375 9.091357 9.043690 29 C 7.673823 7.948275 7.781413 7.900408 7.884838 30 C 6.367254 6.747480 6.681130 6.777088 6.655230 31 C 9.927135 10.166412 10.062770 10.287630 10.315213 32 H 5.548434 6.176918 6.868076 6.524736 5.706270 33 H 5.513138 6.114034 6.002573 4.919963 3.920970 34 H 1.082049 2.112228 3.396747 3.865427 3.430126 35 H 3.309941 2.181274 1.088777 2.160784 3.326650 36 H 3.477919 4.394925 4.392594 3.714902 2.709134 37 H 5.579782 6.383588 7.202165 7.607332 7.135655 38 H 7.262937 7.902167 8.425158 8.775533 8.434713 39 H 9.230596 9.676686 9.956466 10.306291 10.140991 40 H 8.131018 8.300716 7.946912 7.990720 8.072760 41 H 5.774489 6.114151 5.892931 5.864579 5.764137 42 H 4.309032 5.251019 5.278474 4.281201 2.974669 43 H 4.676381 5.872923 6.294065 5.558644 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093771 4.721086 3.028427 2.508350 1.400610 27 C 7.279625 5.973846 4.409672 3.779568 2.421904 28 C 7.451623 6.309442 5.209146 4.270242 2.794439 29 C 6.492806 5.521957 4.950448 3.765419 2.422056 30 C 5.133140 4.137121 3.768402 2.486306 1.400058 31 C 8.829806 7.727400 6.620240 5.705447 4.229659 32 H 6.295726 7.319558 9.048606 9.454138 10.879503 33 H 5.003216 6.456374 8.792674 8.603399 9.779679 34 H 2.953775 3.063598 4.300281 4.664213 5.988459 35 H 4.922231 5.323837 6.752796 6.298457 6.962195 36 H 1.085130 2.130200 4.480237 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943412 38 H 6.288251 4.840338 2.737473 2.738095 2.162735 39 H 8.220313 6.865144 5.070783 4.653168 3.404470 40 H 6.953871 6.157736 5.889767 4.632817 3.404746 41 H 4.484842 3.744490 4.035271 2.679133 2.147664 42 H 2.758851 4.154231 6.486016 6.219162 7.372830 43 H 3.082754 4.119795 6.095445 6.159424 7.451196 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454172 3.720411 32 H 11.913050 13.228264 13.598813 12.713565 11.341176 33 H 11.051016 12.175626 12.169926 11.034658 9.786560 34 H 6.961566 8.220341 8.621861 7.868440 6.543186 35 H 8.143714 8.961639 8.749852 7.670215 6.702879 36 H 6.254988 7.325195 7.327620 6.258535 4.970877 37 H 2.922598 4.252579 5.282389 5.303579 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613335 9.735864 9.783586 8.717135 7.449084 43 H 8.517895 9.746550 10.031494 9.150108 7.832258 31 32 33 34 35 31 C 0.000000 32 H 15.006328 0.000000 33 H 13.458677 4.166948 0.000000 34 H 10.008327 5.504235 6.080746 0.000000 35 H 9.851829 7.882491 6.996987 4.191179 0.000000 36 H 8.645741 6.865463 4.864483 3.963299 5.177163 37 H 6.622019 9.745320 9.771016 5.005292 7.556379 38 H 4.582951 11.781786 11.257476 6.906002 8.587854 39 H 2.675670 14.045795 13.147901 9.025654 9.915843 40 H 2.676301 13.175508 11.220891 8.449624 7.757554 41 H 4.595916 10.706311 8.914781 6.106143 5.944976 42 H 11.092410 5.195673 2.573302 4.785180 6.271886 43 H 11.396406 4.810909 3.530618 4.754017 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591389 2.279759 0.000000 39 H 8.313971 4.705977 2.453818 0.000000 40 H 6.590327 6.321171 4.956552 4.303160 0.000000 41 H 4.194395 4.776264 4.296246 4.955347 2.475364 42 H 2.491829 7.491431 8.824370 10.690015 8.997311 43 H 3.227447 6.971392 8.518677 10.596877 9.608763 41 42 43 41 H 0.000000 42 H 6.657344 0.000000 43 H 7.234733 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258415 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526504407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185030253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000016 -0.000029 0.000018 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2425 2270. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2233 211. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001150 -0.000000471 -0.000000270 2 9 -0.000000145 -0.000001676 0.000000049 3 9 -0.000001001 0.000001271 0.000000007 4 8 0.000001443 0.000000934 -0.000000182 5 1 0.000001240 0.000000796 -0.000000088 6 7 0.000000278 0.000001998 0.000000005 7 7 0.000001108 0.000001476 -0.000000248 8 7 0.000000184 0.000001918 0.000000231 9 7 -0.000000006 -0.000000168 -0.000000043 10 7 -0.000001015 -0.000001934 0.000000067 11 6 0.000000333 0.000001584 0.000000011 12 6 -0.000000193 0.000001948 -0.000000142 13 6 0.000000179 0.000001911 -0.000000113 14 6 -0.000000423 -0.000000198 -0.000000067 15 6 0.000000222 0.000000878 0.000000218 16 6 -0.000000149 -0.000000406 0.000000048 17 6 -0.000000528 -0.000001308 -0.000000002 18 6 -0.000001078 -0.000000631 0.000000151 19 6 -0.000001761 -0.000000120 -0.000000011 20 6 -0.000001332 0.000000238 0.000000271 21 6 0.000000351 0.000000725 -0.000000255 22 6 0.000000289 0.000000061 0.000000283 23 6 0.000001567 -0.000000701 -0.000000231 24 6 0.000000370 -0.000000431 -0.000000035 25 6 0.000000146 -0.000000787 -0.000000006 26 6 0.000000732 -0.000001174 -0.000000229 27 6 0.000000303 -0.000001294 0.000000102 28 6 -0.000000444 -0.000001519 -0.000000066 29 6 -0.000000919 -0.000001076 0.000000160 30 6 -0.000000616 -0.000001048 -0.000000000 31 6 -0.000000775 -0.000001743 0.000000264 32 1 0.000001077 0.000001431 -0.000000144 33 1 -0.000000711 0.000002404 0.000000128 34 1 0.000000608 -0.000000636 -0.000000077 35 1 -0.000001615 -0.000001399 0.000000177 36 1 -0.000000391 0.000000874 0.000000178 37 1 0.000001602 -0.000001024 -0.000000134 38 1 0.000001263 -0.000001300 -0.000000123 39 1 0.000000684 -0.000001745 -0.000000028 40 1 -0.000001523 -0.000001050 0.000000178 41 1 -0.000000932 -0.000000542 0.000000018 42 1 -0.000000371 0.000001943 0.000000025 43 1 0.000000798 0.000001992 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000907 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 0.000000085 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 117 DE= -8.64D-12 DEPred=-3.00D-11 R= 2.88D-01 Trust test= 2.88D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00145 0.00210 0.00280 0.01026 0.01079 Eigenvalues --- 0.01240 0.01423 0.01520 0.01604 0.01810 Eigenvalues --- 0.01890 0.01905 0.01999 0.02054 0.02099 Eigenvalues --- 0.02108 0.02152 0.02161 0.02172 0.02193 Eigenvalues --- 0.02210 0.02212 0.02234 0.02272 0.02416 Eigenvalues --- 0.02471 0.02510 0.02556 0.02589 0.02748 Eigenvalues --- 0.02821 0.03483 0.04913 0.05323 0.05495 Eigenvalues --- 0.05698 0.06107 0.06525 0.06897 0.07312 Eigenvalues --- 0.07664 0.08413 0.09105 0.10074 0.12211 Eigenvalues --- 0.13104 0.15210 0.15728 0.15893 0.15964 Eigenvalues --- 0.16000 0.16002 0.16007 0.16045 0.16141 Eigenvalues --- 0.16694 0.17745 0.19047 0.20515 0.21260 Eigenvalues --- 0.21982 0.22255 0.22841 0.23044 0.23905 Eigenvalues --- 0.24025 0.24318 0.24529 0.24775 0.24991 Eigenvalues --- 0.25020 0.25651 0.25981 0.26320 0.27797 Eigenvalues --- 0.29113 0.30055 0.30546 0.31571 0.32056 Eigenvalues --- 0.33024 0.33258 0.34321 0.34786 0.35000 Eigenvalues --- 0.35055 0.35182 0.35257 0.35366 0.35421 Eigenvalues --- 0.35469 0.35481 0.35641 0.35732 0.35836 Eigenvalues --- 0.35998 0.36048 0.36441 0.40491 0.41842 Eigenvalues --- 0.42183 0.42551 0.44042 0.45827 0.46511 Eigenvalues --- 0.46681 0.47863 0.48466 0.48767 0.50117 Eigenvalues --- 0.50596 0.51412 0.51988 0.52832 0.53763 Eigenvalues --- 0.56010 0.56804 0.57433 0.58232 0.61118 Eigenvalues --- 0.64582 0.66960 1.28473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.66161758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75265 0.24735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 -0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99786 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000030 0.000004 NO Predicted change in Energy=-1.084774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726260 5.241558 7.313087 2 9 0 -1.081850 8.017226 3.886854 3 9 0 3.941679 9.708339 4.064330 4 8 0 3.113901 5.632914 4.849579 5 1 0 3.282466 5.418425 3.910383 6 7 0 5.207440 7.486105 0.927561 7 7 0 4.350345 6.048705 2.434521 8 7 0 4.957703 7.084133 3.062213 9 7 0 2.066879 7.504837 8.473769 10 7 0 -0.539510 9.410689 15.374371 11 6 0 4.524212 6.338777 1.157617 12 6 0 5.457659 7.928334 2.149259 13 6 0 4.960713 7.154503 4.513446 14 6 0 3.562374 6.916839 5.053810 15 6 0 2.450015 8.030573 4.955221 16 6 0 1.092103 7.559630 4.616750 17 6 0 0.152607 8.435600 4.211272 18 6 0 0.395084 9.854218 4.354260 19 6 0 1.684762 10.264454 4.333359 20 6 0 2.693079 9.394718 4.472194 21 6 0 3.118962 7.538268 6.306811 22 6 0 2.337687 6.872027 7.368986 23 6 0 1.066161 5.465772 8.879137 24 6 0 1.345605 6.720377 9.345927 25 6 0 0.942364 7.281871 10.649958 26 6 0 0.409157 6.470515 11.659463 27 6 0 0.024286 7.012878 12.874906 28 6 0 0.175021 8.386307 13.099509 29 6 0 0.713245 9.206756 12.102087 30 6 0 1.092508 8.653113 10.889361 31 6 0 -0.220055 8.952812 14.357620 32 1 0 4.145214 5.699417 0.373717 33 1 0 5.983095 8.833380 2.414287 34 1 0 0.855986 6.507994 4.712369 35 1 0 -0.443546 10.491749 4.629377 36 1 0 3.764679 8.310624 6.711806 37 1 0 0.507942 4.673840 9.356468 38 1 0 0.300766 5.402559 11.506673 39 1 0 -0.386263 6.377450 13.651157 40 1 0 0.830640 10.269933 12.278240 41 1 0 1.509686 9.282280 10.112399 42 1 0 5.360191 8.120779 4.807208 43 1 0 5.603747 6.364720 4.909678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227704 0.000000 3 F 5.951020 5.303509 0.000000 4 O 2.854397 4.920987 4.232129 0.000000 5 H 3.745859 5.079524 4.342997 0.978013 0.000000 6 N 7.611278 6.970988 4.047196 4.816580 4.108291 7 N 5.598010 5.957607 4.026935 2.744845 1.927637 8 N 5.648650 6.166595 2.987139 2.949630 2.510059 9 N 2.566249 5.587202 5.273846 4.211306 5.162873 10 N 9.354126 11.584426 12.169088 11.763939 12.726693 11 C 6.849981 6.457078 4.488015 4.014698 3.157008 12 C 6.914277 6.767001 3.022268 4.248985 3.759344 13 C 4.686047 6.135916 2.786074 2.416388 2.488808 14 C 3.358901 4.913396 2.985870 1.375246 1.905524 15 C 3.723166 3.689940 2.415294 2.490115 2.933936 16 C 3.611903 2.338421 3.611400 2.802519 3.143470 17 C 4.722240 1.343193 3.999816 4.126954 4.357740 18 C 5.639444 2.402986 3.561416 5.045465 5.311333 19 C 5.840376 3.592150 2.339940 4.874432 5.120114 20 C 5.123880 4.060812 1.350450 3.804034 4.058807 21 C 2.868290 4.871592 3.227196 2.398733 3.203644 22 C 1.742239 5.012979 4.640928 2.912958 3.868786 23 C 1.714210 6.003895 7.032094 4.523109 5.440843 24 C 2.542487 6.113578 6.600211 4.952433 5.915374 25 C 3.988995 7.097730 7.632440 6.409293 7.373628 26 C 4.704900 8.064048 8.980438 7.375076 8.331330 27 C 6.080141 9.111385 10.011879 8.709529 9.670610 28 C 6.765978 9.305319 9.877750 9.180388 10.144189 29 C 6.299486 8.492786 8.676400 8.434120 9.383836 30 C 4.982979 7.359843 7.470765 7.048872 7.997828 31 C 8.196767 10.547746 11.128462 10.608479 11.571703 32 H 7.363141 6.710929 5.452844 4.593623 3.651205 33 H 7.417552 7.262782 2.766870 4.940233 4.603653 34 H 3.020757 2.591228 4.492623 2.425443 2.778155 35 H 6.282903 2.661210 4.490347 6.025961 6.335514 36 H 3.733077 5.617409 2.999010 3.325888 4.055283 37 H 2.445814 6.604721 8.071150 5.293666 6.157291 38 H 4.432169 8.173724 9.337262 7.230747 8.160540 39 H 6.776734 9.925438 11.033275 9.501224 10.452846 40 H 7.123162 8.896498 8.801266 9.049875 9.978458 41 H 4.920415 6.861037 6.532630 6.602170 7.519118 42 H 5.270181 6.508277 2.254859 3.352176 3.524764 43 H 4.698167 6.962338 3.828429 2.595859 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618689 6.149699 0.000000 10 N 15.666582 14.235636 13.682890 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401105 12 C 1.323149 2.200119 1.340192 7.188613 14.596815 13 C 3.609627 2.432543 1.452941 4.917434 12.381540 14 C 4.478419 2.869709 2.437497 3.778672 11.382387 15 C 4.911403 3.727328 3.281422 3.578180 10.927062 16 C 5.527343 4.202518 4.193513 3.978666 11.036983 17 C 6.102101 5.145398 5.122085 4.764414 11.226959 18 C 6.364668 5.814758 5.491835 5.028404 11.068561 19 C 5.632756 5.336989 4.737341 4.990441 11.295143 20 C 4.746497 4.253756 3.529217 4.469493 11.371339 21 C 5.770684 4.327785 3.756944 2.409087 9.955453 22 C 7.078456 5.392364 5.045569 1.301664 8.877458 23 C 9.190185 7.256635 7.183300 2.307281 7.767150 24 C 9.293492 7.566183 7.257041 1.377053 6.865390 25 C 10.618738 8.979334 8.586963 2.459685 5.389610 26 C 11.799520 10.040440 9.745693 3.737180 4.831680 27 C 13.031811 11.342224 10.983289 4.876907 3.509229 28 C 13.201966 11.689297 11.194508 5.074799 2.595171 29 C 12.166695 10.801093 10.209813 4.230077 3.509819 30 C 10.841219 9.427659 8.869368 2.846581 4.832466 31 C 14.559376 13.095139 12.565324 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555107 16.147440 33 H 2.151080 3.228111 2.128639 7.336149 14.520380 34 H 5.849498 4.196436 4.458591 4.075302 11.137834 35 H 7.393983 6.894884 6.575816 5.477521 10.799667 36 H 6.018212 4.873853 4.030771 2.576108 9.735309 37 H 10.051895 8.035400 8.076357 3.350222 7.729816 38 H 11.846275 9.955930 9.788957 4.091117 5.632962 39 H 13.943046 12.180166 11.882050 5.839029 3.491918 40 H 12.479743 11.274125 10.588538 4.862926 3.493085 41 H 10.062847 8.801997 8.150203 2.480903 5.648367 42 H 3.934184 3.308009 2.069213 4.966785 12.171084 43 H 4.155938 2.792362 2.085200 5.148984 12.511089 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612706 1.517837 0.000000 15 C 4.646102 4.114583 2.695601 1.577171 0.000000 16 C 5.023491 5.028174 3.891136 2.589680 1.476576 17 C 5.729958 5.714262 4.985018 3.826620 2.448590 18 C 6.294963 5.848138 5.306484 4.375991 2.812397 19 C 5.792992 4.945958 4.520628 3.905254 2.441833 20 C 4.866030 3.897333 3.187855 2.689579 1.467407 21 C 5.470622 4.786114 2.599130 1.467242 1.586395 22 C 6.606539 6.172160 3.887694 2.619524 2.679759 23 C 8.505418 8.404803 6.089221 4.792682 4.887779 24 C 8.791904 8.376167 6.050648 4.834762 4.713241 25 C 10.189387 9.647159 7.336221 6.189877 5.938317 26 C 11.280063 10.865385 8.500004 7.333256 7.179537 27 C 12.569750 12.058155 9.710941 8.584686 8.345135 28 C 12.873097 12.166510 9.906597 8.852500 8.463544 29 C 11.938602 11.099667 8.935335 7.939740 7.448321 30 C 10.575424 9.796388 7.606650 6.570277 6.119183 31 C 14.268193 13.502965 11.268631 10.247577 9.817582 32 H 1.080240 3.137377 4.463146 4.870841 5.412778 33 H 3.151286 1.079551 2.875823 4.062032 4.425324 34 H 5.110849 5.455482 4.160087 2.758310 2.217691 35 H 7.347035 6.895383 6.352690 5.385864 3.812645 36 H 5.942566 4.881511 2.756791 2.175434 2.211868 37 H 9.280280 9.329270 7.031054 5.733538 5.866028 38 H 11.216817 10.978811 8.584267 7.387190 7.378839 39 H 13.423964 12.994241 10.615636 9.476130 9.294977 40 H 12.359803 11.379307 9.330350 8.420095 7.827115 41 H 9.896449 8.990620 6.912691 5.949635 5.389571 42 H 4.146554 2.666688 1.086079 2.177712 2.915334 43 H 3.904361 3.175869 1.092818 2.119625 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639113 3.741090 4.073769 3.658352 2.644541 22 C 3.098238 4.146142 4.664306 4.598903 3.857677 23 C 4.748985 5.607444 6.339032 6.638834 6.124102 24 C 4.809753 5.543457 5.970024 6.148280 5.720232 25 C 6.041454 6.588740 6.822925 7.024699 6.759726 26 C 7.159078 7.707330 8.050816 8.348231 8.088516 27 C 8.344837 8.780613 8.989556 9.289131 9.132425 28 C 8.572142 8.888402 8.870320 9.091322 9.043675 29 C 7.673775 7.948205 7.781341 7.900362 7.884817 30 C 6.367209 6.747414 6.681063 6.777046 6.655211 31 C 9.927097 10.166354 10.062711 10.287592 10.315196 32 H 5.548443 6.176928 6.868084 6.524734 5.706265 33 H 5.513174 6.114080 6.002622 4.920007 3.921005 34 H 1.082049 2.112228 3.396747 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394924 4.392594 3.714905 2.709141 37 H 5.579780 6.383584 7.202162 7.607332 7.135660 38 H 7.262934 7.902162 8.425152 8.775529 8.434713 39 H 9.230580 9.676662 9.956441 10.306275 10.140986 40 H 8.130961 8.300631 7.946823 7.990663 8.072734 41 H 5.774431 6.114068 5.892845 5.864523 5.764110 42 H 4.309031 5.251018 5.278472 4.281198 2.974667 43 H 4.676382 5.872925 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028428 2.508350 1.400610 27 C 7.279624 5.973845 4.409672 3.779568 2.421903 28 C 7.451624 6.309442 5.209145 4.270242 2.794439 29 C 6.492808 5.521958 4.950447 3.765419 2.422056 30 C 5.133143 4.137122 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295726 7.319560 9.048610 9.454138 10.879502 33 H 5.003230 6.456388 8.792685 8.603413 9.779695 34 H 2.953772 3.063588 4.300274 4.664192 5.988432 35 H 4.922226 5.323824 6.752787 6.298425 6.962145 36 H 1.085130 2.130201 4.480236 3.914001 4.953064 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288247 4.840335 2.737475 2.738094 2.162735 39 H 8.220311 6.865142 5.070785 4.653168 3.404471 40 H 6.953875 6.157737 5.889765 4.632817 3.404746 41 H 4.484847 3.744492 4.035267 2.679132 2.147664 42 H 2.758847 4.154229 6.486013 6.219164 7.372835 43 H 3.082750 4.119794 6.095441 6.159429 7.451206 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913052 13.228264 13.598809 12.713557 11.341169 33 H 11.051027 12.175639 12.169945 11.034682 9.786583 34 H 6.961550 8.220319 8.621826 7.868394 6.543142 35 H 8.143681 8.961594 8.749779 7.670122 6.702793 36 H 6.254986 7.325196 7.327627 6.258549 4.970892 37 H 2.922600 4.252580 5.282387 5.303575 4.304195 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613334 9.735866 9.783596 8.717151 7.449099 43 H 8.517896 9.746556 10.031510 9.150133 7.832281 31 32 33 34 35 31 C 0.000000 32 H 15.006322 0.000000 33 H 13.458697 4.166948 0.000000 34 H 10.008290 5.504246 6.080777 0.000000 35 H 9.851750 7.882501 6.997037 4.191179 0.000000 36 H 8.645750 6.865463 4.864494 3.963296 5.177159 37 H 6.622017 9.745326 9.771026 5.005288 7.556374 38 H 4.582952 11.781793 11.257481 6.905999 8.587844 39 H 2.675669 14.045798 13.147911 9.025639 9.915808 40 H 2.676301 13.175496 11.220920 8.449570 7.757439 41 H 4.595917 10.706300 8.914809 6.106088 5.944869 42 H 11.092421 5.195672 2.573301 4.785179 6.271881 43 H 11.396425 4.810914 3.530604 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591381 2.279767 0.000000 39 H 8.313969 4.705980 2.453819 0.000000 40 H 6.590347 6.321167 4.956552 4.303159 0.000000 41 H 4.194418 4.776259 4.296245 4.955347 2.475365 42 H 2.491825 7.491427 8.824361 10.690012 8.997334 43 H 3.227441 6.971388 8.518668 10.596878 9.608795 41 42 43 41 H 0.000000 42 H 6.657366 0.000000 43 H 7.234763 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258422 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529649321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8188175125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000003 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1990 744. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001239 -0.000000373 -0.000000163 2 9 -0.000000194 -0.000001668 0.000000050 3 9 -0.000001144 0.000001155 0.000000075 4 8 0.000001194 0.000000801 -0.000000188 5 1 0.000001233 0.000000788 -0.000000050 6 7 0.000000126 0.000002078 -0.000000082 7 7 0.000001077 0.000001430 -0.000000152 8 7 0.000000219 0.000001874 0.000000064 9 7 0.000000070 -0.000000119 0.000000008 10 7 -0.000001010 -0.000001922 0.000000117 11 6 0.000000499 0.000001583 0.000000041 12 6 -0.000000212 0.000002002 -0.000000038 13 6 0.000000243 0.000001846 -0.000000111 14 6 0.000000023 0.000000268 -0.000000032 15 6 -0.000000017 0.000000653 -0.000000026 16 6 -0.000000017 -0.000000453 0.000000090 17 6 -0.000000620 -0.000001126 -0.000000000 18 6 -0.000001334 -0.000000834 0.000000061 19 6 -0.000001445 -0.000000015 0.000000049 20 6 -0.000001114 0.000000246 0.000000278 21 6 0.000000191 0.000000633 -0.000000050 22 6 0.000000358 0.000000090 0.000000048 23 6 0.000001313 -0.000000706 -0.000000197 24 6 0.000000453 -0.000000559 0.000000002 25 6 0.000000170 -0.000000826 -0.000000029 26 6 0.000000682 -0.000001241 -0.000000119 27 6 0.000000293 -0.000001441 0.000000061 28 6 -0.000000428 -0.000001462 -0.000000019 29 6 -0.000000891 -0.000001034 0.000000131 30 6 -0.000000604 -0.000000913 0.000000021 31 6 -0.000000771 -0.000001771 0.000000108 32 1 0.000001074 0.000001444 -0.000000109 33 1 -0.000000724 0.000002393 0.000000105 34 1 0.000000616 -0.000000638 -0.000000076 35 1 -0.000001633 -0.000001371 0.000000184 36 1 -0.000000413 0.000000892 0.000000085 37 1 0.000001634 -0.000001029 -0.000000158 38 1 0.000001209 -0.000001267 -0.000000115 39 1 0.000000667 -0.000001760 -0.000000074 40 1 -0.000001474 -0.000001049 0.000000160 41 1 -0.000000922 -0.000000536 0.000000082 42 1 -0.000000338 0.000001905 0.000000023 43 1 0.000000719 0.000002031 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002393 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000053 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 118 DE= 2.73D-12 DEPred=-1.08D-11 R=-2.52D-01 Trust test=-2.52D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00159 0.00208 0.00286 0.01008 0.01078 Eigenvalues --- 0.01232 0.01437 0.01530 0.01597 0.01810 Eigenvalues --- 0.01887 0.01906 0.01986 0.02052 0.02100 Eigenvalues --- 0.02110 0.02152 0.02160 0.02171 0.02194 Eigenvalues --- 0.02206 0.02212 0.02233 0.02267 0.02388 Eigenvalues --- 0.02473 0.02509 0.02558 0.02583 0.02750 Eigenvalues --- 0.02814 0.03477 0.04932 0.05318 0.05391 Eigenvalues --- 0.05652 0.05995 0.06519 0.06827 0.07326 Eigenvalues --- 0.07536 0.08415 0.09089 0.10049 0.12203 Eigenvalues --- 0.13134 0.15071 0.15747 0.15885 0.15963 Eigenvalues --- 0.15999 0.16001 0.16008 0.16044 0.16140 Eigenvalues --- 0.16673 0.17726 0.19064 0.20418 0.21186 Eigenvalues --- 0.21984 0.22324 0.22842 0.23030 0.23900 Eigenvalues --- 0.24026 0.24315 0.24536 0.24796 0.25010 Eigenvalues --- 0.25030 0.25616 0.25972 0.26381 0.27893 Eigenvalues --- 0.29155 0.29992 0.30559 0.31383 0.31917 Eigenvalues --- 0.32842 0.33266 0.34330 0.34740 0.34991 Eigenvalues --- 0.35076 0.35182 0.35251 0.35364 0.35421 Eigenvalues --- 0.35463 0.35470 0.35628 0.35730 0.35826 Eigenvalues --- 0.35997 0.36041 0.36439 0.40508 0.42050 Eigenvalues --- 0.42286 0.42549 0.43968 0.45825 0.46623 Eigenvalues --- 0.46686 0.47866 0.48483 0.48672 0.50063 Eigenvalues --- 0.50781 0.51495 0.51851 0.52784 0.53788 Eigenvalues --- 0.56148 0.56805 0.57439 0.58150 0.61066 Eigenvalues --- 0.64576 0.66985 1.28455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.58896667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58831871D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 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2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 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0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.983408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726218 5.241578 7.313073 2 9 0 -1.081847 8.017170 3.886787 3 9 0 3.941659 9.708349 4.064339 4 8 0 3.113917 5.632918 4.849591 5 1 0 3.282494 5.418422 3.910399 6 7 0 5.207438 7.486117 0.927576 7 7 0 4.350384 6.048699 2.434542 8 7 0 4.957713 7.084147 3.062229 9 7 0 2.066873 7.504841 8.473773 10 7 0 -0.539445 9.410677 15.374406 11 6 0 4.524243 6.338771 1.157636 12 6 0 5.457645 7.928359 2.149272 13 6 0 4.960713 7.154526 4.513461 14 6 0 3.562374 6.916849 5.053818 15 6 0 2.450000 8.030569 4.955208 16 6 0 1.092099 7.559606 4.616721 17 6 0 0.152599 8.435562 4.211221 18 6 0 0.395056 9.854184 4.354201 19 6 0 1.684729 10.264438 4.333320 20 6 0 2.693054 9.394714 4.472180 21 6 0 3.118940 7.538281 6.306809 22 6 0 2.337667 6.872038 7.368983 23 6 0 1.066126 5.465788 8.879127 24 6 0 1.345590 6.720385 9.345927 25 6 0 0.942364 7.281874 10.649965 26 6 0 0.409099 6.470527 11.659447 27 6 0 0.024244 7.012886 12.874897 28 6 0 0.175054 8.386302 13.099530 29 6 0 0.713336 9.206741 12.102133 30 6 0 1.092581 8.653103 10.889399 31 6 0 -0.220005 8.952802 14.357649 32 1 0 4.145264 5.699397 0.373739 33 1 0 5.983055 8.833421 2.414296 34 1 0 0.855994 6.507968 4.712343 35 1 0 -0.443588 10.491707 4.629297 36 1 0 3.764643 8.310650 6.711803 37 1 0 0.507900 4.673858 9.356452 38 1 0 0.300646 5.402581 11.506633 39 1 0 -0.386351 6.377464 13.651128 40 1 0 0.830789 10.269907 12.278309 41 1 0 1.509804 9.282263 10.112455 42 1 0 5.360179 8.120808 4.807221 43 1 0 5.603753 6.364752 4.909703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227675 0.000000 3 F 5.951009 5.303511 0.000000 4 O 2.854400 4.920984 4.232129 0.000000 5 H 3.745859 5.079520 4.343003 0.978013 0.000000 6 N 7.611270 6.970944 4.047196 4.816575 4.108285 7 N 5.598014 5.957603 4.026951 2.744848 1.927639 8 N 5.648655 6.166581 2.987144 2.949630 2.510058 9 N 2.566249 5.587250 5.273839 4.211305 5.162873 10 N 9.354127 11.584535 12.169080 11.763938 12.726695 11 C 6.849977 6.457053 4.488027 4.014696 3.157006 12 C 6.914274 6.766964 3.022261 4.248980 3.759339 13 C 4.686060 6.135912 2.786072 2.416388 2.488807 14 C 3.358904 4.913395 2.985867 1.375246 1.905524 15 C 3.723152 3.689939 2.415293 2.490114 2.933936 16 C 3.611880 2.338421 3.611401 2.802517 3.143468 17 C 4.722213 1.343193 3.999817 4.126952 4.357738 18 C 5.639420 2.402985 3.561416 5.045464 5.311332 19 C 5.840358 3.592151 2.339940 4.874433 5.120116 20 C 5.123864 4.060812 1.350450 3.804034 4.058809 21 C 2.868291 4.871597 3.227187 2.398732 3.203644 22 C 1.742239 5.012993 4.640919 2.912957 3.868786 23 C 1.714210 6.003899 7.032083 4.523111 5.440844 24 C 2.542487 6.113617 6.600203 4.952433 5.915376 25 C 3.988996 7.097794 7.632433 6.409293 7.373630 26 C 4.704900 8.064073 8.980431 7.375077 8.331331 27 C 6.080142 9.111429 10.011872 8.709530 9.670611 28 C 6.765980 9.305413 9.877743 9.180388 10.144192 29 C 6.299487 8.492919 8.676394 8.434118 9.383839 30 C 4.982981 7.359968 7.470758 7.048871 7.997832 31 C 8.196768 10.547850 11.128456 10.608479 11.571706 32 H 7.363134 6.710907 5.452860 4.593621 3.651203 33 H 7.417548 7.262736 2.766847 4.940226 4.603647 34 H 3.020734 2.591228 4.492625 2.425441 2.778152 35 H 6.282879 2.661208 4.490347 6.025960 6.335513 36 H 3.733083 5.617412 2.998994 3.325888 4.055283 37 H 2.445813 6.604716 8.071138 5.293667 6.157292 38 H 4.432169 8.173703 9.337257 7.230750 8.160542 39 H 6.776734 9.925458 11.033268 9.501225 10.452846 40 H 7.123164 8.896665 8.801259 9.049872 9.978461 41 H 4.920418 6.861200 6.532624 6.602169 7.519122 42 H 5.270193 6.508275 2.254853 3.352176 3.524763 43 H 4.698190 6.962334 3.828426 2.595859 2.698591 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186478 1.354619 0.000000 9 N 8.173652 6.618692 6.149695 0.000000 10 N 15.666573 14.235639 13.682880 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401107 12 C 1.323149 2.200119 1.340192 7.188602 14.596798 13 C 3.609626 2.432542 1.452941 4.917428 12.381521 14 C 4.478412 2.869712 2.437496 3.778671 11.382383 15 C 4.911386 3.727334 3.281418 3.578195 10.927085 16 C 5.527315 4.202519 4.193504 3.978697 11.037037 17 C 6.102064 5.145397 5.122073 4.764455 11.227041 18 C 6.364631 5.814760 5.491825 5.028444 11.068645 19 C 5.632730 5.336997 4.737336 4.990467 11.295195 20 C 4.746481 4.253766 3.529215 4.469504 11.371361 21 C 5.770675 4.327789 3.756943 2.409086 9.955449 22 C 7.078447 5.392368 5.045569 1.301664 8.877458 23 C 9.190178 7.256639 7.183302 2.307281 7.767152 24 C 9.293485 7.566187 7.257039 1.377053 6.865391 25 C 10.618731 8.979338 8.586959 2.459685 5.389610 26 C 11.799515 10.040445 9.745696 3.737184 4.831680 27 C 13.031805 11.342229 10.983289 4.876909 3.509230 28 C 13.201958 11.689300 11.194501 5.074799 2.595171 29 C 12.166685 10.801095 10.209799 4.230073 3.509818 30 C 10.841209 9.427661 8.869354 2.846576 4.832465 31 C 14.559367 13.095142 12.565315 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147449 33 H 2.151080 3.228111 2.128639 7.336134 14.520354 34 H 5.849471 4.196435 4.458583 4.075333 11.137888 35 H 7.393944 6.894885 6.575806 5.477570 10.799777 36 H 6.018206 4.873857 4.030772 2.576099 9.735292 37 H 10.051887 8.035404 8.076359 3.350222 7.729822 38 H 11.846273 9.955937 9.788968 4.091124 5.632961 39 H 13.943041 12.180170 11.882054 5.839032 3.491920 40 H 12.479732 11.274125 10.588518 4.862920 3.493084 41 H 10.062836 8.801999 8.150183 2.480894 5.648366 42 H 3.934185 3.308010 2.069213 4.966778 12.171061 43 H 4.155943 2.792355 2.085199 5.148973 12.511058 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054577 3.612698 1.517837 0.000000 15 C 4.646096 4.114565 2.695602 1.577171 0.000000 16 C 5.023477 5.028148 3.891134 2.589681 1.476575 17 C 5.729938 5.714228 4.985014 3.826620 2.448589 18 C 6.294946 5.848104 5.306481 4.375992 2.812398 19 C 5.792985 4.945930 4.520628 3.905255 2.441835 20 C 4.866029 3.897314 3.187855 2.689578 1.467407 21 C 5.470620 4.786106 2.599132 1.467242 1.586396 22 C 6.606536 6.172152 3.887695 2.619524 2.679762 23 C 8.505415 8.404798 6.089226 4.792684 4.887775 24 C 8.791903 8.376158 6.050646 4.834763 4.713249 25 C 10.189387 9.647149 7.336213 6.189876 5.938331 26 C 11.280062 10.865381 8.500009 7.333259 7.179543 27 C 12.569750 12.058149 9.710941 8.584688 8.345145 28 C 12.873098 12.166496 9.906583 8.852498 8.463564 29 C 11.938604 11.099647 8.935308 7.939734 7.448350 30 C 10.575426 9.796369 7.606625 6.570271 6.119212 31 C 14.268195 13.502950 11.268614 10.247574 9.817604 32 H 1.080240 3.137377 4.463145 4.870841 5.412775 33 H 3.151287 1.079551 2.875824 4.062021 4.425300 34 H 5.110834 5.455459 4.160085 2.758311 2.217690 35 H 7.347017 6.895348 6.352689 5.385866 3.812646 36 H 5.942565 4.881505 2.756794 2.175434 2.211868 37 H 9.280276 9.329265 7.031061 5.733540 5.866022 38 H 11.216816 10.978815 8.584287 7.387199 7.378836 39 H 13.423963 12.994239 10.615643 9.476134 9.294982 40 H 12.359806 11.379281 9.330313 8.420085 7.827152 41 H 9.896453 8.990595 6.912653 5.949625 5.389612 42 H 4.146555 2.666689 1.086079 2.177712 2.915336 43 H 3.904359 3.175876 1.092818 2.119625 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728000 2.346450 1.338814 0.000000 21 C 2.639117 3.741094 4.073773 3.658354 2.644539 22 C 3.098247 4.146154 4.664316 4.598908 3.857676 23 C 4.748984 5.607444 6.339030 6.638831 6.124095 24 C 4.809775 5.543488 5.970053 6.148297 5.720237 25 C 6.041489 6.588790 6.822974 7.024728 6.759737 26 C 7.159090 7.707348 8.050835 8.348241 8.088519 27 C 8.344860 8.780646 8.989590 9.289151 9.132431 28 C 8.572190 8.888474 8.870392 9.091367 9.043694 29 C 7.673845 7.948309 7.781447 7.900429 7.884846 30 C 6.367277 6.747514 6.681163 6.777109 6.655238 31 C 9.927149 10.166433 10.062790 10.287641 10.315217 32 H 5.548431 6.176913 6.868071 6.524731 5.706268 33 H 5.513142 6.114037 6.002577 4.919967 3.920974 34 H 1.082049 2.112228 3.396747 3.865427 3.430126 35 H 3.309941 2.181274 1.088777 2.160784 3.326651 36 H 3.477920 4.394926 4.392596 3.714904 2.709134 37 H 5.579774 6.383577 7.202154 7.607324 7.135650 38 H 7.262922 7.902147 8.425139 8.775521 8.434707 39 H 9.230590 9.676677 9.956457 10.306284 10.140988 40 H 8.131049 8.300763 7.946960 7.990751 8.072773 41 H 5.774523 6.114202 5.892983 5.864612 5.764151 42 H 4.309031 5.251017 5.278473 4.281199 2.974667 43 H 4.676381 5.872923 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612473 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721087 3.028426 2.508350 1.400610 27 C 7.279627 5.973847 4.409672 3.779569 2.421904 28 C 7.451622 6.309442 5.209147 4.270243 2.794440 29 C 6.492802 5.521956 4.950450 3.765419 2.422056 30 C 5.133136 4.137119 3.768404 2.486306 1.400058 31 C 8.829805 7.727400 6.620242 5.705447 4.229659 32 H 6.295725 7.319559 9.048607 9.454139 10.879505 33 H 5.003218 6.456377 8.792677 8.603401 9.779678 34 H 2.953776 3.063599 4.300277 4.664217 5.988468 35 H 4.922233 5.323839 6.752788 6.298462 6.962208 36 H 1.085130 2.130199 4.480237 3.913996 4.953055 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288257 4.840341 2.737470 2.738096 2.162736 39 H 8.220316 6.865146 5.070783 4.653168 3.404471 40 H 6.953865 6.157733 5.889770 4.632817 3.404746 41 H 4.484834 3.744487 4.035273 2.679132 2.147664 42 H 2.758850 4.154230 6.486018 6.219161 7.372826 43 H 3.082754 4.119796 6.095451 6.159425 7.451193 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913051 13.228265 13.598816 12.713568 11.341179 33 H 11.051021 12.175629 12.169923 11.034649 9.786552 34 H 6.961564 8.220342 8.621875 7.868463 6.543209 35 H 8.143707 8.961639 8.749874 7.670259 6.702921 36 H 6.254991 7.325196 7.327614 6.258522 4.970864 37 H 2.922596 4.252579 5.282391 5.303583 4.304203 38 H 1.084262 2.131109 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735866 9.783578 8.717118 7.449068 43 H 8.517903 9.746554 10.031486 9.150089 7.832240 31 32 33 34 35 31 C 0.000000 32 H 15.006331 0.000000 33 H 13.458673 4.166948 0.000000 34 H 10.008342 5.504232 6.080749 0.000000 35 H 9.851855 7.882485 6.996991 4.191179 0.000000 36 H 8.645735 6.865463 4.864484 3.963299 5.177166 37 H 6.622022 9.745321 9.771019 5.005285 7.556368 38 H 4.582951 11.781788 11.257487 6.905988 8.587831 39 H 2.675670 14.045796 13.147907 9.025649 9.915831 40 H 2.676301 13.175512 11.220877 8.449655 7.757617 41 H 4.595917 10.706315 8.914768 6.106176 5.945041 42 H 11.092400 5.195673 2.573302 4.785179 6.271884 43 H 11.396396 4.810910 3.530616 4.754017 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552189 0.000000 38 H 6.591398 2.279752 0.000000 39 H 8.313976 4.705975 2.453818 0.000000 40 H 6.590309 6.321177 4.956552 4.303159 0.000000 41 H 4.194373 4.776269 4.296246 4.955347 2.475364 42 H 2.491829 7.491434 8.824384 10.690021 8.997286 43 H 3.227447 6.971401 8.518698 10.596888 9.608735 41 42 43 41 H 0.000000 42 H 6.657318 0.000000 43 H 7.234703 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258412 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525195538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8183721456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000011 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3012. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1868 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1934 34. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001292 -0.000000397 -0.000000144 2 9 -0.000000190 -0.000001677 0.000000050 3 9 -0.000001138 0.000001282 0.000000084 4 8 0.000001360 0.000000924 -0.000000147 5 1 0.000001245 0.000000714 -0.000000106 6 7 0.000000171 0.000002136 -0.000000114 7 7 0.000000757 0.000001608 -0.000000120 8 7 0.000000332 0.000001752 0.000000033 9 7 -0.000000032 -0.000000157 -0.000000134 10 7 -0.000001027 -0.000001966 0.000000084 11 6 0.000000748 0.000001488 0.000000134 12 6 -0.000000275 0.000001952 -0.000000092 13 6 0.000000197 0.000001866 -0.000000031 14 6 -0.000000348 -0.000000027 -0.000000012 15 6 0.000000155 0.000000892 0.000000226 16 6 -0.000000145 -0.000000384 0.000000004 17 6 -0.000000440 -0.000001299 -0.000000025 18 6 -0.000001084 -0.000000601 0.000000153 19 6 -0.000001633 -0.000000343 0.000000078 20 6 -0.000001324 0.000000389 0.000000038 21 6 0.000000352 0.000000645 -0.000000151 22 6 0.000000281 0.000000144 0.000000102 23 6 0.000001385 -0.000000661 -0.000000211 24 6 0.000000425 -0.000000562 0.000000026 25 6 0.000000179 -0.000000797 -0.000000001 26 6 0.000000692 -0.000001178 -0.000000192 27 6 0.000000322 -0.000001315 0.000000086 28 6 -0.000000443 -0.000001570 -0.000000045 29 6 -0.000000936 -0.000001069 0.000000153 30 6 -0.000000602 -0.000001014 0.000000018 31 6 -0.000000749 -0.000001675 0.000000190 32 1 0.000001047 0.000001467 -0.000000136 33 1 -0.000000719 0.000002377 0.000000097 34 1 0.000000601 -0.000000646 -0.000000079 35 1 -0.000001627 -0.000001362 0.000000196 36 1 -0.000000385 0.000000847 0.000000134 37 1 0.000001616 -0.000001056 -0.000000126 38 1 0.000001272 -0.000001318 -0.000000111 39 1 0.000000709 -0.000001764 -0.000000041 40 1 -0.000001532 -0.000001039 0.000000153 41 1 -0.000000952 -0.000000527 0.000000035 42 1 -0.000000328 0.000001920 0.000000028 43 1 0.000000770 0.000002002 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 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 0.000000340 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 20 21 22 23 119 DE= 0.00D+00 DEPred=-1.98D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00164 0.00212 0.00282 0.01007 0.01078 Eigenvalues --- 0.01228 0.01438 0.01528 0.01607 0.01811 Eigenvalues --- 0.01889 0.01905 0.01988 0.02051 0.02100 Eigenvalues --- 0.02109 0.02152 0.02161 0.02168 0.02194 Eigenvalues --- 0.02207 0.02212 0.02233 0.02265 0.02386 Eigenvalues --- 0.02474 0.02511 0.02560 0.02590 0.02744 Eigenvalues --- 0.02811 0.03486 0.04813 0.05311 0.05387 Eigenvalues --- 0.05629 0.05977 0.06518 0.06784 0.07312 Eigenvalues --- 0.07552 0.08405 0.09060 0.10055 0.12200 Eigenvalues --- 0.13110 0.15016 0.15715 0.15884 0.15963 Eigenvalues --- 0.15999 0.16001 0.16007 0.16044 0.16139 Eigenvalues --- 0.16668 0.17726 0.19048 0.20546 0.21301 Eigenvalues --- 0.21982 0.22269 0.22840 0.23030 0.23899 Eigenvalues --- 0.24027 0.24314 0.24523 0.24796 0.25002 Eigenvalues --- 0.25026 0.25602 0.25963 0.26335 0.27797 Eigenvalues --- 0.29128 0.29974 0.30540 0.31505 0.31876 Eigenvalues --- 0.33050 0.33274 0.34299 0.34741 0.34988 Eigenvalues --- 0.35059 0.35179 0.35253 0.35364 0.35421 Eigenvalues --- 0.35458 0.35472 0.35634 0.35736 0.35836 Eigenvalues --- 0.35999 0.36036 0.36412 0.40474 0.42094 Eigenvalues --- 0.42260 0.42550 0.43966 0.45823 0.46482 Eigenvalues --- 0.46687 0.47857 0.48438 0.48603 0.50092 Eigenvalues --- 0.50627 0.51442 0.51820 0.52853 0.53773 Eigenvalues --- 0.56269 0.56835 0.57426 0.58114 0.61052 Eigenvalues --- 0.64580 0.66850 1.28410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.21480131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43888 0.56112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 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D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.150447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726240 5.241567 7.313080 2 9 0 -1.081848 8.017201 3.886822 3 9 0 3.941671 9.708345 4.064336 4 8 0 3.113907 5.632916 4.849583 5 1 0 3.282480 5.418424 3.910389 6 7 0 5.207438 7.486110 0.927567 7 7 0 4.350366 6.048699 2.434532 8 7 0 4.957707 7.084139 3.062220 9 7 0 2.066876 7.504839 8.473770 10 7 0 -0.539479 9.410683 15.374388 11 6 0 4.524229 6.338770 1.157626 12 6 0 5.457649 7.928346 2.149265 13 6 0 4.960712 7.154514 4.513453 14 6 0 3.562373 6.916843 5.053814 15 6 0 2.450009 8.030572 4.955216 16 6 0 1.092101 7.559621 4.616738 17 6 0 0.152603 8.435584 4.211248 18 6 0 0.395071 9.854204 4.354231 19 6 0 1.684748 10.264448 4.333340 20 6 0 2.693068 9.394717 4.472189 21 6 0 3.118952 7.538274 6.306810 22 6 0 2.337677 6.872032 7.368985 23 6 0 1.066144 5.465779 8.879132 24 6 0 1.345597 6.720381 9.345927 25 6 0 0.942363 7.281872 10.649961 26 6 0 0.409131 6.470520 11.659456 27 6 0 0.024268 7.012881 12.874902 28 6 0 0.175037 8.386304 13.099519 29 6 0 0.713285 9.206749 12.102108 30 6 0 1.092540 8.653108 10.889378 31 6 0 -0.220031 8.952807 14.357634 32 1 0 4.145241 5.699403 0.373728 33 1 0 5.983070 8.833401 2.414290 34 1 0 0.855990 6.507984 4.712359 35 1 0 -0.443565 10.491732 4.629338 36 1 0 3.764664 8.310635 6.711805 37 1 0 0.507921 4.673848 9.356460 38 1 0 0.300712 5.402568 11.506655 39 1 0 -0.386301 6.377455 13.651145 40 1 0 0.830707 10.269921 12.278272 41 1 0 1.509737 9.282272 10.112424 42 1 0 5.360185 8.120793 4.807214 43 1 0 5.603750 6.364736 4.909690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227691 0.000000 3 F 5.951015 5.303510 0.000000 4 O 2.854399 4.920984 4.232130 0.000000 5 H 3.745860 5.079523 4.343001 0.978013 0.000000 6 N 7.611274 6.970966 4.047198 4.816576 4.108286 7 N 5.598012 5.957609 4.026947 2.744846 1.927637 8 N 5.648652 6.166588 2.987143 2.949629 2.510057 9 N 2.566249 5.587224 5.273842 4.211306 5.162874 10 N 9.354127 11.584478 12.169083 11.763939 12.726695 11 C 6.849979 6.457069 4.488025 4.014696 3.157005 12 C 6.914274 6.766980 3.022265 4.248982 3.759339 13 C 4.686053 6.135913 2.786073 2.416388 2.488807 14 C 3.358902 4.913395 2.985869 1.375245 1.905524 15 C 3.723160 3.689940 2.415294 2.490115 2.933938 16 C 3.611893 2.338421 3.611400 2.802518 3.143471 17 C 4.722229 1.343193 3.999817 4.126953 4.357740 18 C 5.639434 2.402986 3.561416 5.045464 5.311334 19 C 5.840369 3.592151 2.339940 4.874432 5.120116 20 C 5.123874 4.060812 1.350450 3.804034 4.058809 21 C 2.868290 4.871595 3.227191 2.398733 3.203644 22 C 1.742239 5.012985 4.640923 2.912958 3.868787 23 C 1.714210 6.003897 7.032089 4.523111 5.440844 24 C 2.542487 6.113596 6.600206 4.952434 5.915376 25 C 3.988995 7.097760 7.632436 6.409294 7.373630 26 C 4.704900 8.064061 8.980434 7.375077 8.331331 27 C 6.080142 9.111407 10.011875 8.709530 9.670612 28 C 6.765979 9.305363 9.877745 9.180389 10.144191 29 C 6.299487 8.492847 8.676396 8.434120 9.383838 30 C 4.982980 7.359900 7.470760 7.048872 7.997831 31 C 8.196768 10.547795 11.128458 10.608479 11.571705 32 H 7.363138 6.710923 5.452857 4.593621 3.651203 33 H 7.417549 7.262755 2.766856 4.940228 4.603648 34 H 3.020746 2.591228 4.492624 2.425442 2.778156 35 H 6.282894 2.661210 4.490347 6.025961 6.335515 36 H 3.733079 5.617411 2.999003 3.325888 4.055283 37 H 2.445814 6.604719 8.071144 5.293667 6.157293 38 H 4.432169 8.173716 9.337259 7.230749 8.160542 39 H 6.776735 9.925450 11.033271 9.501225 10.452847 40 H 7.123163 8.896574 8.801261 9.049874 9.978460 41 H 4.920416 6.861110 6.532626 6.602170 7.519121 42 H 5.270186 6.508274 2.254854 3.352176 3.524763 43 H 4.698178 6.962336 3.828427 2.595860 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618691 6.149697 0.000000 10 N 15.666578 14.235638 13.682885 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401107 12 C 1.323149 2.200119 1.340192 7.188607 14.596806 13 C 3.609627 2.432542 1.452941 4.917431 12.381531 14 C 4.478416 2.869712 2.437497 3.778671 11.382385 15 C 4.911396 3.727335 3.281421 3.578186 10.927071 16 C 5.527330 4.202523 4.193509 3.978679 11.037007 17 C 6.102083 5.145401 5.122079 4.764433 11.226998 18 C 6.364650 5.814763 5.491830 5.028424 11.068602 19 C 5.632744 5.336997 4.737339 4.990454 11.295169 20 C 4.746491 4.253765 3.529217 4.469498 11.371348 21 C 5.770680 4.327788 3.756943 2.409087 9.955451 22 C 7.078451 5.392367 5.045569 1.301664 8.877458 23 C 9.190181 7.256637 7.183301 2.307281 7.767151 24 C 9.293488 7.566186 7.257040 1.377053 6.865390 25 C 10.618735 8.979337 8.586961 2.459685 5.389610 26 C 11.799517 10.040443 9.745694 3.737182 4.831680 27 C 13.031808 11.342227 10.983289 4.876908 3.509229 28 C 13.201963 11.689300 11.194505 5.074799 2.595171 29 C 12.166691 10.801096 10.209807 4.230075 3.509818 30 C 10.841215 9.427661 8.869362 2.846579 4.832466 31 C 14.559372 13.095142 12.565320 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147446 33 H 2.151080 3.228111 2.128638 7.336141 14.520366 34 H 5.849485 4.196440 4.458587 4.075314 11.137857 35 H 7.393964 6.894889 6.575811 5.477545 10.799721 36 H 6.018210 4.873856 4.030771 2.576104 9.735301 37 H 10.051890 8.035402 8.076358 3.350222 7.729819 38 H 11.846274 9.955933 9.788962 4.091120 5.632962 39 H 13.943043 12.180169 11.882052 5.839030 3.491919 40 H 12.479738 11.274127 10.588529 4.862923 3.493084 41 H 10.062842 8.802000 8.150194 2.480899 5.648366 42 H 3.934185 3.308009 2.069213 4.966782 12.171073 43 H 4.155941 2.792357 2.085199 5.148979 12.511073 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612702 1.517837 0.000000 15 C 4.646103 4.114573 2.695601 1.577171 0.000000 16 C 5.023488 5.028160 3.891135 2.589680 1.476576 17 C 5.729951 5.714243 4.985015 3.826620 2.448590 18 C 6.294958 5.848119 5.306482 4.375992 2.812398 19 C 5.792992 4.945942 4.520628 3.905255 2.441834 20 C 4.866033 3.897323 3.187855 2.689579 1.467407 21 C 5.470622 4.786109 2.599131 1.467242 1.586396 22 C 6.606538 6.172155 3.887695 2.619524 2.679760 23 C 8.505417 8.404800 6.089223 4.792683 4.887777 24 C 8.791904 8.376162 6.050647 4.834762 4.713244 25 C 10.189388 9.647154 7.336217 6.189876 5.938322 26 C 11.280063 10.865382 8.500006 7.333257 7.179539 27 C 12.569750 12.058151 9.710941 8.584686 8.345139 28 C 12.873098 12.166503 9.906590 8.852499 8.463552 29 C 11.938604 11.099657 8.935322 7.939737 7.448333 30 C 10.575426 9.796378 7.606639 6.570274 6.119195 31 C 14.268195 13.502957 11.268623 10.247575 9.817591 32 H 1.080240 3.137377 4.463145 4.870842 5.412781 33 H 3.151287 1.079551 2.875824 4.062026 4.425309 34 H 5.110845 5.455470 4.160086 2.758309 2.217690 35 H 7.347029 6.895363 6.352689 5.385866 3.812646 36 H 5.942566 4.881508 2.756792 2.175434 2.211868 37 H 9.280278 9.329267 7.031057 5.733539 5.866025 38 H 11.216816 10.978812 8.584276 7.387194 7.378837 39 H 13.423964 12.994239 10.615639 9.476132 9.294979 40 H 12.359806 11.379295 9.330333 8.420091 7.827130 41 H 9.896452 8.990608 6.912674 5.949631 5.389588 42 H 4.146555 2.666689 1.086079 2.177712 2.915333 43 H 3.904359 3.175873 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639115 3.741092 4.073773 3.658354 2.644541 22 C 3.098242 4.146148 4.664312 4.598907 3.857677 23 C 4.748984 5.607445 6.339033 6.638834 6.124099 24 C 4.809762 5.543472 5.970039 6.148289 5.720234 25 C 6.041469 6.588763 6.822949 7.024713 6.759731 26 C 7.159083 7.707340 8.050828 8.348237 8.088517 27 C 8.344847 8.780630 8.989574 9.289142 9.132428 28 C 8.572163 8.888435 8.870355 9.091344 9.043683 29 C 7.673806 7.948253 7.781391 7.900393 7.884830 30 C 6.367238 6.747459 6.681110 6.777076 6.655223 31 C 9.927120 10.166391 10.062749 10.287616 10.315205 32 H 5.548442 6.176926 6.868082 6.524737 5.706272 33 H 5.513155 6.114055 6.002595 4.919982 3.920987 34 H 1.082049 2.112228 3.396747 3.865426 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394926 4.392598 3.714907 2.709139 37 H 5.579777 6.383581 7.202160 7.607329 7.135655 38 H 7.262929 7.902157 8.425149 8.775527 8.434710 39 H 9.230585 9.676671 9.956451 10.306281 10.140987 40 H 8.130999 8.300691 7.946887 7.990704 8.072751 41 H 5.774471 6.114128 5.892908 5.864564 5.764128 42 H 4.309029 5.251016 5.278471 4.281197 2.974665 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721086 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451623 6.309442 5.209146 4.270242 2.794439 29 C 6.492805 5.521957 4.950448 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295727 7.319561 9.048609 9.454140 10.879504 33 H 5.003223 6.456381 8.792680 8.603406 9.779686 34 H 2.953773 3.063591 4.300274 4.664202 5.988446 35 H 4.922231 5.323833 6.752790 6.298444 6.962176 36 H 1.085130 2.130200 4.480236 3.913999 4.953060 37 H 4.931813 3.482826 1.080097 2.211359 2.943412 38 H 6.288251 4.840338 2.737473 2.738095 2.162735 39 H 8.220313 6.865144 5.070785 4.653168 3.404471 40 H 6.953871 6.157735 5.889767 4.632817 3.404746 41 H 4.484841 3.744489 4.035270 2.679132 2.147664 42 H 2.758847 4.154230 6.486016 6.219162 7.372831 43 H 3.082751 4.119795 6.095446 6.159427 7.451200 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913052 13.228266 13.598813 12.713564 11.341175 33 H 11.051023 12.175632 12.169933 11.034665 9.786567 34 H 6.961555 8.220329 8.621847 7.868424 6.543170 35 H 8.143696 8.961618 8.749826 7.670187 6.702854 36 H 6.254988 7.325195 7.327621 6.258537 4.970879 37 H 2.922598 4.252580 5.282389 5.303579 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144500 1.083309 42 H 8.613336 9.735865 9.783587 8.717136 7.449085 43 H 8.517899 9.746554 10.031499 9.150113 7.832262 31 32 33 34 35 31 C 0.000000 32 H 15.006328 0.000000 33 H 13.458684 4.166948 0.000000 34 H 10.008312 5.504244 6.080760 0.000000 35 H 9.851801 7.882498 6.997009 4.191179 0.000000 36 H 8.645743 6.865464 4.864489 3.963297 5.177166 37 H 6.622019 9.745324 9.771021 5.005286 7.556373 38 H 4.582951 11.781791 11.257483 6.905993 8.587842 39 H 2.675669 14.045798 13.147907 9.025642 9.915823 40 H 2.676301 13.175505 11.220899 8.449606 7.757522 41 H 4.595917 10.706308 8.914789 6.106125 5.944948 42 H 11.092411 5.195673 2.573301 4.785177 6.271881 43 H 11.396411 4.810911 3.530611 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591388 2.279761 0.000000 39 H 8.313971 4.705978 2.453819 0.000000 40 H 6.590330 6.321171 4.956552 4.303159 0.000000 41 H 4.194398 4.776263 4.296245 4.955347 2.475364 42 H 2.491826 7.491430 8.824371 10.690016 8.997312 43 H 3.227442 6.971394 8.518681 10.596882 9.608767 41 42 43 41 H 0.000000 42 H 6.657344 0.000000 43 H 7.234736 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258416 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526743724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185269618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000009 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3271 1784. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 728 585. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001241 -0.000000337 -0.000000148 2 9 -0.000000255 -0.000001692 0.000000012 3 9 -0.000000960 0.000001280 0.000000053 4 8 0.000001199 0.000000837 -0.000000085 5 1 0.000001261 0.000000731 -0.000000150 6 7 0.000000054 0.000002076 -0.000000070 7 7 0.000000900 0.000001455 -0.000000120 8 7 0.000000260 0.000001823 0.000000061 9 7 0.000000097 -0.000000173 -0.000000055 10 7 -0.000001027 -0.000001917 0.000000201 11 6 0.000000700 0.000001570 0.000000010 12 6 -0.000000203 0.000002016 -0.000000039 13 6 0.000000215 0.000001779 -0.000000031 14 6 0.000000053 0.000000436 -0.000000057 15 6 -0.000000152 0.000000397 0.000000091 16 6 -0.000000010 -0.000000441 0.000000051 17 6 -0.000000389 -0.000001046 0.000000032 18 6 -0.000001255 -0.000000822 0.000000147 19 6 -0.000001716 -0.000000061 0.000000066 20 6 -0.000001214 0.000000266 0.000000176 21 6 0.000000160 0.000000586 -0.000000080 22 6 0.000000336 0.000000148 0.000000101 23 6 0.000001269 -0.000000734 -0.000000184 24 6 0.000000490 -0.000000538 -0.000000076 25 6 0.000000168 -0.000000868 -0.000000004 26 6 0.000000591 -0.000001234 -0.000000068 27 6 0.000000300 -0.000001201 0.000000035 28 6 -0.000000479 -0.000001389 0.000000177 29 6 -0.000000950 -0.000001203 0.000000355 30 6 -0.000000558 -0.000000836 0.000000064 31 6 -0.000000632 -0.000001899 -0.000000325 32 1 0.000001070 0.000001454 -0.000000113 33 1 -0.000000738 0.000002403 0.000000080 34 1 0.000000613 -0.000000597 -0.000000067 35 1 -0.000001588 -0.000001372 0.000000137 36 1 -0.000000389 0.000000910 0.000000080 37 1 0.000001618 -0.000001056 -0.000000142 38 1 0.000001171 -0.000001293 -0.000000153 39 1 0.000000638 -0.000001770 -0.000000110 40 1 -0.000001425 -0.000001075 0.000000143 41 1 -0.000000874 -0.000000536 0.000000062 42 1 -0.000000323 0.000001906 0.000000021 43 1 0.000000730 0.000002021 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 RMS 0.000000888 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 0.000000101 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 120 DE= -1.50D-11 DEPred=-2.15D-11 R= 6.98D-01 Trust test= 6.98D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00058 0.00208 0.00316 0.01009 0.01086 Eigenvalues --- 0.01246 0.01440 0.01524 0.01604 0.01811 Eigenvalues --- 0.01889 0.01906 0.01988 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02160 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02233 0.02269 0.02396 Eigenvalues --- 0.02472 0.02512 0.02556 0.02610 0.02744 Eigenvalues --- 0.02814 0.03489 0.04930 0.05287 0.05358 Eigenvalues --- 0.05696 0.06216 0.06519 0.06888 0.07326 Eigenvalues --- 0.07559 0.08476 0.09231 0.10078 0.12244 Eigenvalues --- 0.13124 0.15326 0.15840 0.15952 0.15980 Eigenvalues --- 0.16000 0.16007 0.16041 0.16082 0.16138 Eigenvalues --- 0.16742 0.17735 0.19052 0.20572 0.21294 Eigenvalues --- 0.22011 0.22723 0.22873 0.23029 0.23920 Eigenvalues --- 0.24023 0.24318 0.24560 0.24786 0.25009 Eigenvalues --- 0.25045 0.25563 0.25996 0.26495 0.27813 Eigenvalues --- 0.29158 0.30231 0.30558 0.31646 0.32038 Eigenvalues --- 0.33224 0.33281 0.34408 0.34756 0.35009 Eigenvalues --- 0.35105 0.35179 0.35262 0.35364 0.35422 Eigenvalues --- 0.35470 0.35535 0.35692 0.35731 0.35838 Eigenvalues --- 0.35998 0.36038 0.36637 0.40654 0.42091 Eigenvalues --- 0.42549 0.43157 0.44111 0.45832 0.46680 Eigenvalues --- 0.46932 0.47866 0.48455 0.48974 0.50107 Eigenvalues --- 0.51193 0.51735 0.52257 0.52873 0.54024 Eigenvalues --- 0.56186 0.56814 0.57468 0.58402 0.61040 Eigenvalues --- 0.64607 0.67867 1.28822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.39426606D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27536 0.72464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 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0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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 0.000022 0.000004 NO Predicted change in Energy=-4.597474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726222 5.241575 7.313075 2 9 0 -1.081850 8.017177 3.886792 3 9 0 3.941658 9.708350 4.064333 4 8 0 3.113912 5.632918 4.849588 5 1 0 3.282489 5.418423 3.910396 6 7 0 5.207450 7.486111 0.927575 7 7 0 4.350379 6.048701 2.434540 8 7 0 4.957712 7.084145 3.062228 9 7 0 2.066869 7.504842 8.473770 10 7 0 -0.539445 9.410675 15.374406 11 6 0 4.524246 6.338769 1.157635 12 6 0 5.457654 7.928352 2.149272 13 6 0 4.960710 7.154525 4.513460 14 6 0 3.562371 6.916849 5.053816 15 6 0 2.450000 8.030571 4.955209 16 6 0 1.092097 7.559611 4.616723 17 6 0 0.152597 8.435568 4.211226 18 6 0 0.395056 9.854189 4.354208 19 6 0 1.684730 10.264441 4.333323 20 6 0 2.693055 9.394716 4.472179 21 6 0 3.118940 7.538281 6.306808 22 6 0 2.337665 6.872038 7.368982 23 6 0 1.066129 5.465786 8.879128 24 6 0 1.345589 6.720385 9.345926 25 6 0 0.942362 7.281874 10.649964 26 6 0 0.409106 6.470525 11.659449 27 6 0 0.024252 7.012884 12.874899 28 6 0 0.175053 8.386301 13.099529 29 6 0 0.713325 9.206743 12.102128 30 6 0 1.092570 8.653104 10.889394 31 6 0 -0.220005 8.952802 14.357648 32 1 0 4.145265 5.699397 0.373736 33 1 0 5.983070 8.833411 2.414297 34 1 0 0.855991 6.507973 4.712344 35 1 0 -0.443586 10.491713 4.629308 36 1 0 3.764645 8.310647 6.711804 37 1 0 0.507906 4.673855 9.356455 38 1 0 0.300661 5.402578 11.506638 39 1 0 -0.386335 6.377461 13.651134 40 1 0 0.830772 10.269910 12.278302 41 1 0 1.509786 9.282266 10.112448 42 1 0 5.360177 8.120807 4.807220 43 1 0 5.603750 6.364751 4.909703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227680 0.000000 3 F 5.951013 5.303510 0.000000 4 O 2.854400 4.920984 4.232130 0.000000 5 H 3.745860 5.079521 4.343002 0.978013 0.000000 6 N 7.611274 6.970961 4.047200 4.816577 4.108287 7 N 5.598013 5.957604 4.026948 2.744847 1.927638 8 N 5.648654 6.166585 2.987144 2.949630 2.510058 9 N 2.566249 5.587243 5.273843 4.211306 5.162874 10 N 9.354128 11.584529 12.169085 11.763939 12.726696 11 C 6.849979 6.457063 4.488026 4.014697 3.157006 12 C 6.914276 6.766977 3.022266 4.248982 3.759340 13 C 4.686057 6.135912 2.786073 2.416388 2.488807 14 C 3.358904 4.913395 2.985869 1.375246 1.905524 15 C 3.723155 3.689940 2.415294 2.490115 2.933937 16 C 3.611884 2.338421 3.611400 2.802518 3.143469 17 C 4.722218 1.343193 3.999817 4.126953 4.357738 18 C 5.639424 2.402986 3.561416 5.045464 5.311333 19 C 5.840361 3.592150 2.339940 4.874432 5.120116 20 C 5.123868 4.060812 1.350450 3.804034 4.058809 21 C 2.868291 4.871596 3.227190 2.398733 3.203644 22 C 1.742239 5.012990 4.640922 2.912958 3.868786 23 C 1.714210 6.003900 7.032088 4.523111 5.440845 24 C 2.542488 6.113613 6.600207 4.952434 5.915376 25 C 3.988996 7.097788 7.632437 6.409294 7.373630 26 C 4.704900 8.064073 8.980435 7.375078 8.331331 27 C 6.080142 9.111429 10.011877 8.709530 9.670612 28 C 6.765980 9.305406 9.877748 9.180389 10.144192 29 C 6.299488 8.492906 8.676398 8.434119 9.383840 30 C 4.982981 7.359955 7.470763 7.048872 7.997832 31 C 8.196769 10.547843 11.128460 10.608479 11.571706 32 H 7.363137 6.710916 5.452858 4.593622 3.651204 33 H 7.417550 7.262752 2.766857 4.940228 4.603649 34 H 3.020739 2.591227 4.492624 2.425441 2.778153 35 H 6.282882 2.661210 4.490347 6.025960 6.335514 36 H 3.733081 5.617413 2.999001 3.325888 4.055283 37 H 2.445813 6.604720 8.071143 5.293668 6.157293 38 H 4.432169 8.173709 9.337261 7.230750 8.160542 39 H 6.776734 9.925461 11.033272 9.501225 10.452847 40 H 7.123164 8.896649 8.801264 9.049873 9.978462 41 H 4.920418 6.861181 6.532629 6.602170 7.519122 42 H 5.270190 6.508274 2.254855 3.352176 3.524763 43 H 4.698186 6.962335 3.828427 2.595859 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618691 6.149695 0.000000 10 N 15.666578 14.235638 13.682880 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401109 12 C 1.323149 2.200119 1.340192 7.188606 14.596802 13 C 3.609627 2.432542 1.452941 4.917428 12.381521 14 C 4.478416 2.869711 2.437496 3.778671 11.382383 15 C 4.911395 3.727334 3.281420 3.578192 10.927083 16 C 5.527327 4.202520 4.193507 3.978692 11.037033 17 C 6.102079 5.145398 5.122077 4.764449 11.227036 18 C 6.364648 5.814761 5.491829 5.028438 11.068639 19 C 5.632743 5.336996 4.737339 4.990463 11.295193 20 C 4.746491 4.253764 3.529217 4.469504 11.371361 21 C 5.770680 4.327788 3.756943 2.409086 9.955449 22 C 7.078452 5.392367 5.045569 1.301664 8.877457 23 C 9.190182 7.256638 7.183302 2.307281 7.767153 24 C 9.293489 7.566186 7.257039 1.377053 6.865391 25 C 10.618735 8.979337 8.586960 2.459685 5.389610 26 C 11.799519 10.040444 9.745695 3.737183 4.831680 27 C 13.031809 11.342227 10.983289 4.876909 3.509229 28 C 13.201964 11.689299 11.194501 5.074799 2.595171 29 C 12.166691 10.801095 10.209801 4.230074 3.509818 30 C 10.841215 9.427660 8.869356 2.846577 4.832465 31 C 14.559372 13.095141 12.565316 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147451 33 H 2.151080 3.228111 2.128638 7.336139 14.520360 34 H 5.849481 4.196435 4.458584 4.075328 11.137885 35 H 7.393962 6.894886 6.575810 5.477560 10.799766 36 H 6.018210 4.873856 4.030772 2.576100 9.735293 37 H 10.051891 8.035403 8.076359 3.350222 7.729822 38 H 11.846276 9.955935 9.788966 4.091124 5.632961 39 H 13.943045 12.180169 11.882053 5.839032 3.491919 40 H 12.479738 11.274125 10.588520 4.862921 3.493084 41 H 10.062842 8.801998 8.150186 2.480894 5.648366 42 H 3.934185 3.308009 2.069213 4.966777 12.171060 43 H 4.155941 2.792357 2.085199 5.148973 12.511056 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612701 1.517837 0.000000 15 C 4.646102 4.114573 2.695601 1.577171 0.000000 16 C 5.023484 5.028158 3.891134 2.589680 1.476576 17 C 5.729947 5.714241 4.985014 3.826620 2.448590 18 C 6.294956 5.848118 5.306482 4.375992 2.812398 19 C 5.792991 4.945942 4.520628 3.905255 2.441834 20 C 4.866033 3.897323 3.187855 2.689579 1.467407 21 C 5.470622 4.786109 2.599131 1.467242 1.586396 22 C 6.606538 6.172155 3.887694 2.619524 2.679761 23 C 8.505417 8.404801 6.089224 4.792683 4.887777 24 C 8.791906 8.376162 6.050645 4.834763 4.713248 25 C 10.189390 9.647153 7.336213 6.189876 5.938330 26 C 11.280064 10.865384 8.500007 7.333258 7.179543 27 C 12.569752 12.058151 9.710939 8.584687 8.345145 28 C 12.873101 12.166500 9.906582 8.852498 8.463562 29 C 11.938607 11.099652 8.935309 7.939734 7.448347 30 C 10.575428 9.796374 7.606627 6.570271 6.119209 31 C 14.268197 13.502954 11.268613 10.247574 9.817602 32 H 1.080240 3.137377 4.463145 4.870842 5.412780 33 H 3.151286 1.079551 2.875824 4.062026 4.425310 34 H 5.110840 5.455466 4.160085 2.758310 2.217691 35 H 7.347027 6.895363 6.352689 5.385865 3.812646 36 H 5.942566 4.881508 2.756792 2.175434 2.211868 37 H 9.280279 9.329268 7.031059 5.733540 5.866024 38 H 11.216818 10.978816 8.584283 7.387197 7.378837 39 H 13.423965 12.994241 10.615640 9.476133 9.294982 40 H 12.359809 11.379287 9.330315 8.420086 7.827147 41 H 9.896455 8.990601 6.912656 5.949627 5.389606 42 H 4.146555 2.666689 1.086079 2.177712 2.915334 43 H 3.904359 3.175873 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728000 2.346451 1.338814 0.000000 21 C 2.639116 3.741093 4.073773 3.658353 2.644540 22 C 3.098245 4.146152 4.664314 4.598907 3.857677 23 C 4.748986 5.607446 6.339032 6.638832 6.124097 24 C 4.809773 5.543485 5.970050 6.148295 5.720238 25 C 6.041486 6.588785 6.822969 7.024726 6.759738 26 C 7.159090 7.707349 8.050835 8.348242 8.088521 27 C 8.344859 8.780646 8.989588 9.289151 9.132433 28 C 8.572187 8.888468 8.870386 9.091364 9.043694 29 C 7.673838 7.948299 7.781436 7.900423 7.884845 30 C 6.367270 6.747503 6.681152 6.777103 6.655237 31 C 9.927145 10.166428 10.062784 10.287639 10.315217 32 H 5.548438 6.176921 6.868080 6.524736 5.706271 33 H 5.513153 6.114053 6.002594 4.919983 3.920987 34 H 1.082049 2.112227 3.396747 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394927 4.392598 3.714906 2.709138 37 H 5.579778 6.383581 7.202158 7.607326 7.135654 38 H 7.262925 7.902151 8.425142 8.775523 8.434710 39 H 9.230591 9.676679 9.956458 10.306286 10.140990 40 H 8.131039 8.300750 7.946946 7.990743 8.072770 41 H 5.774512 6.114186 5.892966 5.864602 5.764148 42 H 4.309029 5.251016 5.278471 4.281198 2.974666 43 H 4.676381 5.872923 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409672 3.779569 2.421904 28 C 7.451622 6.309442 5.209147 4.270243 2.794440 29 C 6.492802 5.521956 4.950450 3.765419 2.422056 30 C 5.133137 4.137119 3.768403 2.486306 1.400057 31 C 8.829805 7.727400 6.620242 5.705447 4.229659 32 H 6.295727 7.319561 9.048610 9.454141 10.879507 33 H 5.003223 6.456381 8.792681 8.603405 9.779683 34 H 2.953775 3.063597 4.300279 4.664215 5.988465 35 H 4.922231 5.323835 6.752788 6.298456 6.962199 36 H 1.085130 2.130199 4.480236 3.913996 4.953056 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840341 2.737471 2.738095 2.162736 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953866 6.157734 5.889770 4.632817 3.404746 41 H 4.484836 3.744487 4.035273 2.679132 2.147664 42 H 2.758848 4.154229 6.486016 6.219160 7.372825 43 H 3.082752 4.119795 6.095447 6.159423 7.451192 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598818 12.713570 11.341181 33 H 11.051024 12.175632 12.169928 11.034657 9.786560 34 H 6.961564 8.220343 8.621872 7.868457 6.543202 35 H 8.143704 8.961634 8.749864 7.670243 6.702904 36 H 6.254989 7.325195 7.327615 6.258525 4.970867 37 H 2.922597 4.252579 5.282391 5.303583 4.304202 38 H 1.084262 2.131109 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735863 9.783577 8.717119 7.449070 43 H 8.517899 9.746550 10.031485 9.150091 7.832242 31 32 33 34 35 31 C 0.000000 32 H 15.006333 0.000000 33 H 13.458678 4.166948 0.000000 34 H 10.008339 5.504238 6.080758 0.000000 35 H 9.851844 7.882496 6.997009 4.191179 0.000000 36 H 8.645735 6.865464 4.864489 3.963299 5.177165 37 H 6.622022 9.745325 9.771022 5.005289 7.556369 38 H 4.582951 11.781790 11.257488 6.905992 8.587832 39 H 2.675670 14.045799 13.147909 9.025651 9.915830 40 H 2.676301 13.175513 11.220887 8.449646 7.757595 41 H 4.595917 10.706316 8.914778 6.106166 5.945018 42 H 11.092399 5.195673 2.573301 4.785177 6.271882 43 H 11.396395 4.810911 3.530611 4.754017 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591395 2.279753 0.000000 39 H 8.313973 4.705976 2.453818 0.000000 40 H 6.590313 6.321176 4.956552 4.303159 0.000000 41 H 4.194379 4.776268 4.296246 4.955347 2.475364 42 H 2.491826 7.491431 8.824379 10.690017 8.997290 43 H 3.227443 6.971396 8.518691 10.596882 9.608738 41 42 43 41 H 0.000000 42 H 6.657322 0.000000 43 H 7.234708 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258410 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8522362892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8180888900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000005 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3452 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3421 2684. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001287 -0.000000341 -0.000000126 2 9 -0.000000153 -0.000001655 0.000000055 3 9 -0.000001216 0.000001157 0.000000097 4 8 0.000001198 0.000000836 -0.000000152 5 1 0.000001245 0.000000771 -0.000000074 6 7 0.000000102 0.000002083 -0.000000067 7 7 0.000000974 0.000001493 -0.000000139 8 7 0.000000193 0.000001831 0.000000015 9 7 0.000000010 -0.000000116 0.000000007 10 7 -0.000001031 -0.000001939 0.000000101 11 6 0.000000570 0.000001560 0.000000048 12 6 -0.000000140 0.000001984 -0.000000007 13 6 0.000000264 0.000001836 -0.000000067 14 6 -0.000000024 0.000000175 -0.000000058 15 6 0.000000109 0.000000799 0.000000011 16 6 -0.000000032 -0.000000495 0.000000069 17 6 -0.000000722 -0.000001112 -0.000000008 18 6 -0.000001209 -0.000000786 0.000000089 19 6 -0.000001375 -0.000000253 0.000000120 20 6 -0.000001201 0.000000430 0.000000098 21 6 0.000000181 0.000000628 -0.000000038 22 6 0.000000376 0.000000073 -0.000000003 23 6 0.000001327 -0.000000667 -0.000000158 24 6 0.000000412 -0.000000622 0.000000024 25 6 0.000000203 -0.000000825 -0.000000038 26 6 0.000000695 -0.000001216 -0.000000120 27 6 0.000000336 -0.000001429 0.000000039 28 6 -0.000000457 -0.000001477 0.000000019 29 6 -0.000000920 -0.000001069 0.000000096 30 6 -0.000000622 -0.000000911 0.000000028 31 6 -0.000000739 -0.000001735 0.000000106 32 1 0.000001059 0.000001454 -0.000000125 33 1 -0.000000721 0.000002401 0.000000087 34 1 0.000000599 -0.000000693 -0.000000057 35 1 -0.000001666 -0.000001344 0.000000184 36 1 -0.000000398 0.000000895 0.000000088 37 1 0.000001625 -0.000001037 -0.000000153 38 1 0.000001244 -0.000001296 -0.000000107 39 1 0.000000699 -0.000001776 -0.000000057 40 1 -0.000001519 -0.000001026 0.000000142 41 1 -0.000000957 -0.000000525 0.000000070 42 1 -0.000000328 0.000001917 0.000000023 43 1 0.000000726 0.000002022 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000046 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 121 DE= 2.23D-11 DEPred=-4.60D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.10279589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74354 0.25646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77268 0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 -0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.120233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726228 5.241572 7.313076 2 9 0 -1.081849 8.017182 3.886805 3 9 0 3.941662 9.708349 4.064335 4 8 0 3.113912 5.632918 4.849586 5 1 0 3.282489 5.418423 3.910394 6 7 0 5.207443 7.486112 0.927571 7 7 0 4.350377 6.048699 2.434537 8 7 0 4.957710 7.084144 3.062225 9 7 0 2.066874 7.504840 8.473771 10 7 0 -0.539458 9.410679 15.374398 11 6 0 4.524240 6.338769 1.157632 12 6 0 5.457649 7.928352 2.149268 13 6 0 4.960711 7.154522 4.513457 14 6 0 3.562373 6.916846 5.053815 15 6 0 2.450003 8.030571 4.955212 16 6 0 1.092099 7.559613 4.616731 17 6 0 0.152599 8.435571 4.211236 18 6 0 0.395060 9.854193 4.354216 19 6 0 1.684735 10.264442 4.333329 20 6 0 2.693059 9.394716 4.472183 21 6 0 3.118946 7.538278 6.306809 22 6 0 2.337672 6.872035 7.368984 23 6 0 1.066134 5.465784 8.879129 24 6 0 1.345593 6.720383 9.345926 25 6 0 0.942363 7.281873 10.649963 26 6 0 0.409110 6.470525 11.659450 27 6 0 0.024253 7.012885 12.874898 28 6 0 0.175047 8.386303 13.099525 29 6 0 0.713316 9.206744 12.102122 30 6 0 1.092565 8.653105 10.889390 31 6 0 -0.220015 8.952804 14.357642 32 1 0 4.145258 5.699397 0.373733 33 1 0 5.983064 8.833411 2.414293 34 1 0 0.855992 6.507976 4.712352 35 1 0 -0.443580 10.491717 4.629319 36 1 0 3.764653 8.310642 6.711805 37 1 0 0.507910 4.673853 9.356455 38 1 0 0.300670 5.402576 11.506641 39 1 0 -0.386333 6.377461 13.651134 40 1 0 0.830758 10.269913 12.278294 41 1 0 1.509778 9.282266 10.112442 42 1 0 5.360179 8.120804 4.807217 43 1 0 5.603752 6.364748 4.909697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227680 0.000000 3 F 5.951013 5.303510 0.000000 4 O 2.854400 4.920984 4.232130 0.000000 5 H 3.745861 5.079523 4.343002 0.978013 0.000000 6 N 7.611274 6.970961 4.047200 4.816576 4.108286 7 N 5.598013 5.957608 4.026950 2.744847 1.927637 8 N 5.648654 6.166585 2.987144 2.949629 2.510057 9 N 2.566249 5.587236 5.273842 4.211306 5.162874 10 N 9.354127 11.584507 12.169082 11.763939 12.726696 11 C 6.849979 6.457066 4.488027 4.014696 3.157005 12 C 6.914275 6.766976 3.022265 4.248981 3.759339 13 C 4.686057 6.135912 2.786073 2.416388 2.488807 14 C 3.358903 4.913395 2.985869 1.375245 1.905524 15 C 3.723156 3.689940 2.415294 2.490116 2.933939 16 C 3.611885 2.338421 3.611401 2.802518 3.143471 17 C 4.722219 1.343193 3.999817 4.126952 4.357740 18 C 5.639426 2.402986 3.561416 5.045464 5.311334 19 C 5.840363 3.592151 2.339940 4.874432 5.120116 20 C 5.123869 4.060812 1.350450 3.804034 4.058810 21 C 2.868291 4.871596 3.227191 2.398733 3.203644 22 C 1.742239 5.012988 4.640922 2.912958 3.868787 23 C 1.714210 6.003895 7.032087 4.523112 5.440845 24 C 2.542488 6.113605 6.600206 4.952434 5.915377 25 C 3.988996 7.097775 7.632436 6.409294 7.373631 26 C 4.704900 8.064063 8.980434 7.375078 8.331332 27 C 6.080142 9.111415 10.011875 8.709531 9.670613 28 C 6.765980 9.305388 9.877745 9.180389 10.144193 29 C 6.299487 8.492886 8.676396 8.434120 9.383840 30 C 4.982981 7.359936 7.470760 7.048872 7.997832 31 C 8.196768 10.547823 11.128458 10.608480 11.571706 32 H 7.363137 6.710920 5.452860 4.593621 3.651203 33 H 7.417549 7.262749 2.766853 4.940227 4.603647 34 H 3.020737 2.591228 4.492624 2.425441 2.778156 35 H 6.282885 2.661210 4.490347 6.025961 6.335515 36 H 3.733081 5.617413 2.999002 3.325888 4.055283 37 H 2.445813 6.604715 8.071142 5.293668 6.157293 38 H 4.432169 8.173703 9.337259 7.230751 8.160543 39 H 6.776735 9.925449 11.033271 9.501226 10.452848 40 H 7.123164 8.896625 8.801261 9.049874 9.978461 41 H 4.920417 6.861160 6.532626 6.602170 7.519122 42 H 5.270190 6.508273 2.254853 3.352176 3.524762 43 H 4.698185 6.962335 3.828426 2.595860 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618692 6.149696 0.000000 10 N 15.666577 14.235638 13.682882 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401108 12 C 1.323149 2.200119 1.340192 7.188606 14.596803 13 C 3.609627 2.432542 1.452941 4.917429 12.381525 14 C 4.478416 2.869712 2.437497 3.778671 11.382383 15 C 4.911395 3.727337 3.281421 3.578189 10.927077 16 C 5.527328 4.202523 4.193508 3.978687 11.037021 17 C 6.102079 5.145401 5.122078 4.764443 11.227020 18 C 6.364646 5.814764 5.491829 5.028434 11.068624 19 C 5.632741 5.336998 4.737338 4.990460 11.295183 20 C 4.746490 4.253767 3.529217 4.469502 11.371355 21 C 5.770679 4.327789 3.756943 2.409087 9.955450 22 C 7.078451 5.392368 5.045569 1.301664 8.877457 23 C 9.190181 7.256638 7.183302 2.307281 7.767152 24 C 9.293488 7.566187 7.257040 1.377053 6.865390 25 C 10.618734 8.979338 8.586960 2.459685 5.389610 26 C 11.799518 10.040445 9.745695 3.737183 4.831680 27 C 13.031808 11.342228 10.983289 4.876909 3.509229 28 C 13.201962 11.689300 11.194503 5.074799 2.595171 29 C 12.166690 10.801095 10.209802 4.230074 3.509818 30 C 10.841214 9.427661 8.869357 2.846577 4.832465 31 C 14.559371 13.095142 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147449 33 H 2.151080 3.228111 2.128638 7.336138 14.520360 34 H 5.849482 4.196439 4.458586 4.075322 11.137872 35 H 7.393960 6.894889 6.575810 5.477557 10.799749 36 H 6.018210 4.873856 4.030771 2.576101 9.735296 37 H 10.051890 8.035403 8.076359 3.350222 7.729821 38 H 11.846276 9.955936 9.788966 4.091123 5.632961 39 H 13.943044 12.180170 11.882054 5.839032 3.491919 40 H 12.479736 11.274126 10.588522 4.862921 3.493084 41 H 10.062840 8.801999 8.150187 2.480895 5.648366 42 H 3.934185 3.308009 2.069213 4.966779 12.171065 43 H 4.155941 2.792356 2.085199 5.148975 12.511063 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612701 1.517837 0.000000 15 C 4.646103 4.114572 2.695601 1.577172 0.000000 16 C 5.023487 5.028157 3.891134 2.589680 1.476576 17 C 5.729950 5.714240 4.985014 3.826620 2.448590 18 C 6.294957 5.848116 5.306482 4.375992 2.812398 19 C 5.792992 4.945939 4.520627 3.905256 2.441834 20 C 4.866034 3.897321 3.187855 2.689580 1.467407 21 C 5.470622 4.786109 2.599131 1.467242 1.586396 22 C 6.606538 6.172155 3.887695 2.619524 2.679761 23 C 8.505417 8.404800 6.089225 4.792683 4.887775 24 C 8.791905 8.376161 6.050646 4.834763 4.713246 25 C 10.189389 9.647153 7.336215 6.189876 5.938326 26 C 11.280064 10.865384 8.500008 7.333258 7.179540 27 C 12.569752 12.058151 9.710941 8.584687 8.345141 28 C 12.873100 12.166500 9.906585 8.852498 8.463557 29 C 11.938605 11.099652 8.935313 7.939735 7.448341 30 C 10.575427 9.796374 7.606630 6.570272 6.119203 31 C 14.268196 13.502954 11.268617 10.247574 9.817596 32 H 1.080240 3.137377 4.463145 4.870842 5.412782 33 H 3.151287 1.079551 2.875824 4.062025 4.425307 34 H 5.110843 5.455467 4.160085 2.758309 2.217691 35 H 7.347028 6.895360 6.352689 5.385866 3.812646 36 H 5.942566 4.881508 2.756792 2.175434 2.211868 37 H 9.280278 9.329267 7.031059 5.733539 5.866023 38 H 11.216818 10.978816 8.584283 7.387197 7.378835 39 H 13.423965 12.994241 10.615642 9.476133 9.294979 40 H 12.359807 11.379288 9.330320 8.420087 7.827141 41 H 9.896453 8.990601 6.912660 5.949627 5.389600 42 H 4.146555 2.666689 1.086079 2.177712 2.915333 43 H 3.904359 3.175874 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639115 3.741093 4.073774 3.658355 2.644541 22 C 3.098243 4.146150 4.664314 4.598908 3.857677 23 C 4.748982 5.607442 6.339030 6.638831 6.124097 24 C 4.809767 5.543478 5.970046 6.148293 5.720235 25 C 6.041478 6.588775 6.822961 7.024721 6.759734 26 C 7.159084 7.707341 8.050829 8.348238 8.088518 27 C 8.344851 8.780636 8.989580 9.289146 9.132429 28 C 8.572176 8.888454 8.870374 9.091356 9.043689 29 C 7.673826 7.948283 7.781422 7.900413 7.884839 30 C 6.367258 6.747488 6.681139 6.777094 6.655231 31 C 9.927134 10.166412 10.062770 10.287630 10.315211 32 H 5.548442 6.176925 6.868082 6.524738 5.706273 33 H 5.513151 6.114049 6.002589 4.919978 3.920983 34 H 1.082049 2.112228 3.396747 3.865426 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394928 4.392599 3.714908 2.709139 37 H 5.579774 6.383577 7.202156 7.607326 7.135652 38 H 7.262922 7.902147 8.425140 8.775522 8.434708 39 H 9.230584 9.676670 9.956451 10.306281 10.140987 40 H 8.131025 8.300731 7.946928 7.990731 8.072763 41 H 5.774499 6.114169 5.892950 5.864591 5.764141 42 H 4.309028 5.251015 5.278470 4.281197 2.974664 43 H 4.676382 5.872923 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209147 4.270243 2.794440 29 C 6.492803 5.521956 4.950450 3.765419 2.422056 30 C 5.133138 4.137119 3.768403 2.486306 1.400057 31 C 8.829805 7.727400 6.620242 5.705447 4.229659 32 H 6.295728 7.319561 9.048609 9.454141 10.879507 33 H 5.003221 6.456380 8.792679 8.603404 9.779683 34 H 2.953773 3.063594 4.300273 4.664208 5.988456 35 H 4.922232 5.323835 6.752787 6.298451 6.962190 36 H 1.085130 2.130200 4.480236 3.913997 4.953058 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840340 2.737472 2.738095 2.162735 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953867 6.157734 5.889769 4.632817 3.404746 41 H 4.484837 3.744487 4.035272 2.679132 2.147664 42 H 2.758847 4.154229 6.486017 6.219161 7.372827 43 H 3.082751 4.119795 6.095449 6.159426 7.451196 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228267 13.598817 12.713568 11.341179 33 H 11.051023 12.175632 12.169928 11.034657 9.786560 34 H 6.961557 8.220333 8.621860 7.868444 6.543190 35 H 8.143698 8.961625 8.749850 7.670225 6.702889 36 H 6.254990 7.325196 7.327617 6.258529 4.970870 37 H 2.922597 4.252579 5.282391 5.303582 4.304201 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735865 9.783581 8.717124 7.449073 43 H 8.517902 9.746554 10.031491 9.150098 7.832248 31 32 33 34 35 31 C 0.000000 32 H 15.006331 0.000000 33 H 13.458679 4.166948 0.000000 34 H 10.008326 5.504242 6.080756 0.000000 35 H 9.851828 7.882498 6.997004 4.191179 0.000000 36 H 8.645738 6.865465 4.864488 3.963298 5.177167 37 H 6.622021 9.745324 9.771021 5.005283 7.556368 38 H 4.582951 11.781791 11.257487 6.905986 8.587830 39 H 2.675669 14.045798 13.147909 9.025642 9.915822 40 H 2.676301 13.175511 11.220887 8.449632 7.757574 41 H 4.595917 10.706314 8.914778 6.106152 5.945000 42 H 11.092403 5.195673 2.573301 4.785176 6.271881 43 H 11.396401 4.810911 3.530612 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591395 2.279755 0.000000 39 H 8.313974 4.705976 2.453818 0.000000 40 H 6.590318 6.321175 4.956552 4.303159 0.000000 41 H 4.194383 4.776267 4.296246 4.955347 2.475364 42 H 2.491826 7.491432 8.824379 10.690019 8.997295 43 H 3.227442 6.971398 8.518692 10.596886 9.608746 41 42 43 41 H 0.000000 42 H 6.657327 0.000000 43 H 7.234715 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258413 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8524683912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8183209878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000002 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3452 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2334. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1690 219. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001279 -0.000000300 -0.000000108 2 9 -0.000000112 -0.000001648 0.000000038 3 9 -0.000001301 0.000001138 0.000000144 4 8 0.000001189 0.000000751 -0.000000146 5 1 0.000001230 0.000000762 -0.000000062 6 7 0.000000167 0.000002037 -0.000000116 7 7 0.000000781 0.000001627 -0.000000086 8 7 0.000000240 0.000001731 -0.000000046 9 7 0.000000026 -0.000000095 0.000000005 10 7 -0.000000972 -0.000001974 0.000000144 11 6 0.000000715 0.000001502 0.000000053 12 6 -0.000000222 0.000002046 0.000000081 13 6 0.000000268 0.000001804 -0.000000073 14 6 0.000000101 0.000000384 -0.000000078 15 6 -0.000000004 0.000000711 0.000000110 16 6 -0.000000029 -0.000000502 0.000000029 17 6 -0.000000724 -0.000001128 -0.000000070 18 6 -0.000001209 -0.000000747 0.000000097 19 6 -0.000001383 -0.000000371 0.000000136 20 6 -0.000001091 0.000000562 0.000000028 21 6 0.000000144 0.000000615 0.000000025 22 6 0.000000338 0.000000068 -0.000000089 23 6 0.000001274 -0.000000660 -0.000000148 24 6 0.000000417 -0.000000662 0.000000032 25 6 0.000000184 -0.000000831 -0.000000054 26 6 0.000000613 -0.000001206 -0.000000113 27 6 0.000000311 -0.000001428 0.000000007 28 6 -0.000000437 -0.000001476 0.000000058 29 6 -0.000000873 -0.000001094 0.000000137 30 6 -0.000000575 -0.000000893 0.000000045 31 6 -0.000000771 -0.000001703 0.000000027 32 1 0.000001061 0.000001451 -0.000000128 33 1 -0.000000706 0.000002393 0.000000068 34 1 0.000000600 -0.000000687 -0.000000071 35 1 -0.000001670 -0.000001332 0.000000188 36 1 -0.000000389 0.000000897 0.000000066 37 1 0.000001651 -0.000001052 -0.000000146 38 1 0.000001200 -0.000001290 -0.000000123 39 1 0.000000674 -0.000001776 -0.000000072 40 1 -0.000001462 -0.000001033 0.000000155 41 1 -0.000000926 -0.000000528 0.000000088 42 1 -0.000000315 0.000001907 0.000000028 43 1 0.000000705 0.000002030 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002393 RMS 0.000000888 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 0.000000070 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -5.00D-11 DEPred=-4.12D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.08227095D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36553 0.63447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 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-0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 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 0.000008 0.000004 NO Predicted change in Energy=-8.515808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726221 5.241576 7.313074 2 9 0 -1.081853 8.017180 3.886795 3 9 0 3.941656 9.708349 4.064325 4 8 0 3.113910 5.632919 4.849587 5 1 0 3.282487 5.418425 3.910394 6 7 0 5.207461 7.486105 0.927576 7 7 0 4.350377 6.048702 2.434540 8 7 0 4.957713 7.084145 3.062229 9 7 0 2.066865 7.504844 8.473769 10 7 0 -0.539439 9.410672 15.374409 11 6 0 4.524250 6.338767 1.157635 12 6 0 5.457662 7.928348 2.149273 13 6 0 4.960708 7.154525 4.513461 14 6 0 3.562368 6.916849 5.053815 15 6 0 2.449999 8.030573 4.955208 16 6 0 1.092095 7.559613 4.616724 17 6 0 0.152594 8.435570 4.211227 18 6 0 0.395054 9.854192 4.354208 19 6 0 1.684729 10.264441 4.333321 20 6 0 2.693054 9.394716 4.472176 21 6 0 3.118938 7.538282 6.306807 22 6 0 2.337663 6.872040 7.368981 23 6 0 1.066129 5.465786 8.879127 24 6 0 1.345587 6.720385 9.345925 25 6 0 0.942360 7.281874 10.649963 26 6 0 0.409109 6.470524 11.659450 27 6 0 0.024257 7.012883 12.874901 28 6 0 0.175054 8.386300 13.099530 29 6 0 0.713321 9.206743 12.102127 30 6 0 1.092565 8.653105 10.889392 31 6 0 -0.220002 8.952799 14.357650 32 1 0 4.145270 5.699396 0.373736 33 1 0 5.983081 8.833404 2.414299 34 1 0 0.855989 6.507975 4.712346 35 1 0 -0.443586 10.491716 4.629311 36 1 0 3.764644 8.310647 6.711803 37 1 0 0.507907 4.673854 9.356455 38 1 0 0.300667 5.402576 11.506640 39 1 0 -0.386327 6.377458 13.651137 40 1 0 0.830765 10.269911 12.278301 41 1 0 1.509776 9.282267 10.112445 42 1 0 5.360174 8.120808 4.807221 43 1 0 5.603748 6.364752 4.909705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227680 0.000000 3 F 5.951015 5.303509 0.000000 4 O 2.854400 4.920984 4.232130 0.000000 5 H 3.745860 5.079522 4.343000 0.978013 0.000000 6 N 7.611277 6.970975 4.047200 4.816579 4.108289 7 N 5.598012 5.957606 4.026942 2.744846 1.927637 8 N 5.648653 6.166589 2.987142 2.949630 2.510058 9 N 2.566249 5.587239 5.273847 4.211306 5.162874 10 N 9.354128 11.584529 12.169093 11.763939 12.726696 11 C 6.849980 6.457072 4.488022 4.014697 3.157007 12 C 6.914277 6.766988 3.022268 4.248984 3.759342 13 C 4.686056 6.135913 2.786073 2.416388 2.488808 14 C 3.358903 4.913395 2.985870 1.375245 1.905524 15 C 3.723156 3.689940 2.415294 2.490116 2.933938 16 C 3.611885 2.338421 3.611400 2.802518 3.143470 17 C 4.722219 1.343193 3.999816 4.126953 4.357739 18 C 5.639425 2.402986 3.561416 5.045465 5.311334 19 C 5.840362 3.592150 2.339939 4.874431 5.120114 20 C 5.123870 4.060812 1.350450 3.804034 4.058809 21 C 2.868291 4.871596 3.227194 2.398733 3.203644 22 C 1.742239 5.012988 4.640926 2.912958 3.868787 23 C 1.714210 6.003900 7.032091 4.523111 5.440845 24 C 2.542488 6.113610 6.600212 4.952434 5.915376 25 C 3.988996 7.097785 7.632443 6.409294 7.373631 26 C 4.704900 8.064073 8.980441 7.375077 8.331331 27 C 6.080142 9.111429 10.011883 8.709530 9.670612 28 C 6.765980 9.305404 9.877754 9.180389 10.144193 29 C 6.299488 8.492902 8.676406 8.434120 9.383840 30 C 4.982981 7.359949 7.470769 7.048872 7.997832 31 C 8.196769 10.547842 11.128468 10.608479 11.571706 32 H 7.363138 6.710925 5.452853 4.593622 3.651204 33 H 7.417552 7.262765 2.766863 4.940230 4.603650 34 H 3.020738 2.591228 4.492623 2.425441 2.778154 35 H 6.282883 2.661211 4.490347 6.025961 6.335514 36 H 3.733081 5.617413 2.999007 3.325888 4.055283 37 H 2.445813 6.604721 8.071146 5.293667 6.157293 38 H 4.432169 8.173710 9.337265 7.230750 8.160542 39 H 6.776734 9.925463 11.033278 9.501225 10.452847 40 H 7.123164 8.896643 8.801272 9.049874 9.978462 41 H 4.920418 6.861173 6.532636 6.602171 7.519123 42 H 5.270189 6.508274 2.254855 3.352176 3.524763 43 H 4.698183 6.962336 3.828427 2.595860 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618690 6.149696 0.000000 10 N 15.666583 14.235637 13.682880 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401111 12 C 1.323149 2.200119 1.340192 7.188609 14.596805 13 C 3.609627 2.432542 1.452941 4.917427 12.381519 14 C 4.478418 2.869710 2.437497 3.778671 11.382383 15 C 4.911402 3.727334 3.281422 3.578191 10.927084 16 C 5.527337 4.202521 4.193511 3.978689 11.037033 17 C 6.102092 5.145399 5.122081 4.764446 11.227037 18 C 6.364660 5.814762 5.491833 5.028436 11.068641 19 C 5.632751 5.336994 4.737340 4.990462 11.295197 20 C 4.746497 4.253762 3.529217 4.469505 11.371365 21 C 5.770683 4.327787 3.756943 2.409087 9.955450 22 C 7.078455 5.392366 5.045569 1.301664 8.877457 23 C 9.190185 7.256637 7.183302 2.307281 7.767153 24 C 9.293493 7.566186 7.257039 1.377053 6.865391 25 C 10.618739 8.979336 8.586960 2.459685 5.389610 26 C 11.799522 10.040443 9.745694 3.737183 4.831680 27 C 13.031812 11.342226 10.983288 4.876909 3.509229 28 C 13.201967 11.689299 11.194501 5.074799 2.595171 29 C 12.166696 10.801094 10.209802 4.230074 3.509818 30 C 10.841220 9.427660 8.869357 2.846577 4.832466 31 C 14.559376 13.095140 12.565315 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147454 33 H 2.151080 3.228111 2.128638 7.336143 14.520364 34 H 5.849490 4.196437 4.458587 4.075325 11.137884 35 H 7.393975 6.894887 6.575813 5.477556 10.799767 36 H 6.018212 4.873855 4.030771 2.576101 9.735293 37 H 10.051894 8.035402 8.076358 3.350222 7.729822 38 H 11.846278 9.955934 9.788965 4.091123 5.632961 39 H 13.943047 12.180168 11.882052 5.839032 3.491919 40 H 12.479743 11.274125 10.588522 4.862921 3.493084 41 H 10.062847 8.801998 8.150188 2.480895 5.648366 42 H 3.934185 3.308009 2.069213 4.966777 12.171058 43 H 4.155939 2.792359 2.085199 5.148971 12.511052 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612704 1.517837 0.000000 15 C 4.646105 4.114579 2.695601 1.577171 0.000000 16 C 5.023490 5.028166 3.891135 2.589680 1.476576 17 C 5.729955 5.714252 4.985016 3.826620 2.448591 18 C 6.294962 5.848129 5.306482 4.375992 2.812398 19 C 5.792994 4.945950 4.520627 3.905254 2.441833 20 C 4.866034 3.897329 3.187855 2.689579 1.467407 21 C 5.470623 4.786112 2.599130 1.467242 1.586395 22 C 6.606540 6.172158 3.887694 2.619524 2.679761 23 C 8.505419 8.404803 6.089223 4.792683 4.887777 24 C 8.791907 8.376164 6.050644 4.834762 4.713248 25 C 10.189391 9.647156 7.336212 6.189876 5.938330 26 C 11.280065 10.865385 8.500005 7.333258 7.179543 27 C 12.569753 12.058153 9.710937 8.584687 8.345146 28 C 12.873103 12.166503 9.906581 8.852498 8.463563 29 C 11.938609 11.099656 8.935309 7.939735 7.448347 30 C 10.575430 9.796378 7.606627 6.570272 6.119209 31 C 14.268199 13.502957 11.268612 10.247574 9.817603 32 H 1.080240 3.137377 4.463145 4.870842 5.412783 33 H 3.151286 1.079551 2.875823 4.062029 4.425317 34 H 5.110846 5.455474 4.160085 2.758309 2.217691 35 H 7.347034 6.895373 6.352689 5.385865 3.812645 36 H 5.942567 4.881510 2.756791 2.175434 2.211868 37 H 9.280280 9.329269 7.031057 5.733539 5.866025 38 H 11.216818 10.978817 8.584280 7.387196 7.378838 39 H 13.423966 12.994242 10.615637 9.476132 9.294983 40 H 12.359811 11.379292 9.330316 8.420087 7.827147 41 H 9.896457 8.990606 6.912658 5.949628 5.389605 42 H 4.146554 2.666689 1.086079 2.177712 2.915332 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639115 3.741093 4.073773 3.658353 2.644541 22 C 3.098244 4.146150 4.664313 4.598907 3.857678 23 C 4.748985 5.607446 6.339033 6.638833 6.124100 24 C 4.809771 5.543483 5.970049 6.148296 5.720240 25 C 6.041484 6.588783 6.822968 7.024727 6.759740 26 C 7.159090 7.707349 8.050836 8.348244 8.088524 27 C 8.344859 8.780646 8.989591 9.289155 9.132437 28 C 8.572186 8.888468 8.870387 9.091367 9.043698 29 C 7.673836 7.948297 7.781435 7.900425 7.884848 30 C 6.367267 6.747500 6.681150 6.777104 6.655240 31 C 9.927145 10.166428 10.062786 10.287642 10.315221 32 H 5.548444 6.176928 6.868086 6.524738 5.706272 33 H 5.513163 6.114066 6.002607 4.919994 3.920996 34 H 1.082050 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394928 4.392598 3.714908 2.709141 37 H 5.579778 6.383582 7.202160 7.607328 7.135656 38 H 7.262926 7.902153 8.425145 8.775526 8.434713 39 H 9.230592 9.676681 9.956461 10.306290 10.140994 40 H 8.131037 8.300746 7.946943 7.990744 8.072773 41 H 5.774508 6.114181 5.892961 5.864601 5.764150 42 H 4.309028 5.251016 5.278470 4.281196 2.974664 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492803 5.521956 4.950450 3.765419 2.422056 30 C 5.133138 4.137119 3.768403 2.486306 1.400057 31 C 8.829805 7.727400 6.620242 5.705447 4.229659 32 H 6.295728 7.319562 9.048611 9.454143 10.879509 33 H 5.003227 6.456384 8.792683 8.603409 9.779687 34 H 2.953774 3.063595 4.300277 4.664213 5.988463 35 H 4.922229 5.323832 6.752788 6.298454 6.962197 36 H 1.085130 2.130200 4.480236 3.913997 4.953056 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840340 2.737471 2.738095 2.162735 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953867 6.157734 5.889770 4.632817 3.404746 41 H 4.484837 3.744487 4.035272 2.679132 2.147664 42 H 2.758846 4.154228 6.486014 6.219158 7.372824 43 H 3.082750 4.119793 6.095444 6.159421 7.451189 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228270 13.598820 12.713572 11.341183 33 H 11.051026 12.175635 12.169932 11.034662 9.786565 34 H 6.961564 8.220342 8.621870 7.868454 6.543199 35 H 8.143705 8.961636 8.749863 7.670239 6.702900 36 H 6.254988 7.325194 7.327615 6.258526 4.970869 37 H 2.922597 4.252580 5.282391 5.303582 4.304202 38 H 1.084262 2.131109 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613334 9.735860 9.783576 8.717119 7.449069 43 H 8.517895 9.746545 10.031481 9.150089 7.832241 31 32 33 34 35 31 C 0.000000 32 H 15.006335 0.000000 33 H 13.458682 4.166948 0.000000 34 H 10.008338 5.504244 6.080766 0.000000 35 H 9.851844 7.882502 6.997022 4.191179 0.000000 36 H 8.645735 6.865465 4.864492 3.963298 5.177165 37 H 6.622022 9.745326 9.771024 5.005288 7.556371 38 H 4.582951 11.781792 11.257489 6.905992 8.587835 39 H 2.675669 14.045801 13.147911 9.025651 9.915833 40 H 2.676301 13.175515 11.220893 8.449643 7.757590 41 H 4.595917 10.706318 8.914784 6.106161 5.945010 42 H 11.092397 5.195673 2.573301 4.785176 6.271880 43 H 11.396391 4.810912 3.530607 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591394 2.279754 0.000000 39 H 8.313972 4.705976 2.453818 0.000000 40 H 6.590315 6.321176 4.956552 4.303159 0.000000 41 H 4.194382 4.776268 4.296246 4.955347 2.475364 42 H 2.491824 7.491429 8.824376 10.690014 8.997290 43 H 3.227440 6.971393 8.518685 10.596877 9.608737 41 42 43 41 H 0.000000 42 H 6.657323 0.000000 43 H 7.234708 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258409 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8520283726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8178809806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1799 1307. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001280 -0.000000317 -0.000000130 2 9 -0.000000262 -0.000001679 0.000000045 3 9 -0.000001071 0.000001203 0.000000084 4 8 0.000001152 0.000000814 -0.000000088 5 1 0.000001250 0.000000752 -0.000000140 6 7 -0.000000042 0.000002099 -0.000000020 7 7 0.000001052 0.000001360 -0.000000124 8 7 0.000000255 0.000001847 0.000000017 9 7 0.000000072 -0.000000175 -0.000000029 10 7 -0.000001043 -0.000001952 0.000000006 11 6 0.000000600 0.000001613 -0.000000039 12 6 -0.000000157 0.000002036 -0.000000016 13 6 0.000000236 0.000001759 -0.000000021 14 6 0.000000150 0.000000503 -0.000000046 15 6 -0.000000172 0.000000464 -0.000000052 16 6 0.000000031 -0.000000493 0.000000051 17 6 -0.000000422 -0.000000972 0.000000044 18 6 -0.000001278 -0.000000926 0.000000156 19 6 -0.000001615 0.000000016 0.000000093 20 6 -0.000001139 0.000000238 0.000000152 21 6 0.000000087 0.000000549 -0.000000029 22 6 0.000000433 0.000000119 0.000000066 23 6 0.000001256 -0.000000728 -0.000000144 24 6 0.000000488 -0.000000536 -0.000000047 25 6 0.000000189 -0.000000860 0.000000010 26 6 0.000000689 -0.000001227 -0.000000097 27 6 0.000000316 -0.000001531 -0.000000026 28 6 -0.000000437 -0.000001472 -0.000000057 29 6 -0.000000891 -0.000001037 0.000000060 30 6 -0.000000594 -0.000000875 0.000000033 31 6 -0.000000777 -0.000001664 0.000000308 32 1 0.000001053 0.000001460 -0.000000107 33 1 -0.000000741 0.000002397 0.000000072 34 1 0.000000614 -0.000000590 -0.000000054 35 1 -0.000001605 -0.000001360 0.000000138 36 1 -0.000000407 0.000000900 0.000000054 37 1 0.000001609 -0.000001054 -0.000000154 38 1 0.000001232 -0.000001280 -0.000000108 39 1 0.000000666 -0.000001775 -0.000000048 40 1 -0.000001513 -0.000001020 0.000000149 41 1 -0.000000939 -0.000000529 0.000000083 42 1 -0.000000326 0.000001904 0.000000020 43 1 0.000000720 0.000002021 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000062 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 6.82D-12 DEPred=-8.52D-12 R=-8.01D-01 Trust test=-8.01D-01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.55109128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70695 0.29305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000014 0.000004 NO Predicted change in Energy=-1.216697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726223 5.241574 7.313075 2 9 0 -1.081846 8.017169 3.886794 3 9 0 3.941660 9.708352 4.064344 4 8 0 3.113918 5.632917 4.849589 5 1 0 3.282498 5.418421 3.910397 6 7 0 5.207430 7.486120 0.927572 7 7 0 4.350386 6.048696 2.434540 8 7 0 4.957711 7.084148 3.062226 9 7 0 2.066877 7.504838 8.473774 10 7 0 -0.539454 9.410682 15.374400 11 6 0 4.524241 6.338769 1.157634 12 6 0 5.457637 7.928362 2.149268 13 6 0 4.960713 7.154526 4.513458 14 6 0 3.562375 6.916847 5.053817 15 6 0 2.450003 8.030570 4.955213 16 6 0 1.092101 7.559607 4.616728 17 6 0 0.152600 8.435562 4.211228 18 6 0 0.395057 9.854184 4.354207 19 6 0 1.684730 10.264439 4.333325 20 6 0 2.693056 9.394715 4.472185 21 6 0 3.118946 7.538278 6.306810 22 6 0 2.337673 6.872035 7.368985 23 6 0 1.066130 5.465786 8.879127 24 6 0 1.345593 6.720383 9.345927 25 6 0 0.942365 7.281873 10.649965 26 6 0 0.409095 6.470528 11.659445 27 6 0 0.024238 7.012888 12.874894 28 6 0 0.175051 8.386304 13.099527 29 6 0 0.713337 9.206741 12.102130 30 6 0 1.092584 8.653101 10.889398 31 6 0 -0.220011 8.952806 14.357644 32 1 0 4.145263 5.699394 0.373737 33 1 0 5.983043 8.833427 2.414292 34 1 0 0.855996 6.507969 4.712350 35 1 0 -0.443587 10.491707 4.629304 36 1 0 3.764651 8.310644 6.711806 37 1 0 0.507902 4.673856 9.356452 38 1 0 0.300640 5.402582 11.506631 39 1 0 -0.386361 6.377468 13.651124 40 1 0 0.830792 10.269908 12.278307 41 1 0 1.509810 9.282260 10.112455 42 1 0 5.360178 8.120808 4.807218 43 1 0 5.603756 6.364753 4.909698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227674 0.000000 3 F 5.951010 5.303512 0.000000 4 O 2.854402 4.920982 4.232132 0.000000 5 H 3.745862 5.079522 4.343006 0.978013 0.000000 6 N 7.611270 6.970940 4.047201 4.816572 4.108283 7 N 5.598016 5.957606 4.026959 2.744848 1.927638 8 N 5.648655 6.166578 2.987147 2.949629 2.510055 9 N 2.566249 5.587246 5.273836 4.211306 5.162875 10 N 9.354128 11.584522 12.169073 11.763940 12.726697 11 C 6.849978 6.457054 4.488034 4.014694 3.157003 12 C 6.914273 6.766958 3.022262 4.248978 3.759336 13 C 4.686061 6.135909 2.786072 2.416388 2.488805 14 C 3.358904 4.913394 2.985869 1.375245 1.905524 15 C 3.723153 3.689939 2.415293 2.490116 2.933941 16 C 3.611879 2.338421 3.611401 2.802517 3.143472 17 C 4.722214 1.343193 3.999818 4.126951 4.357740 18 C 5.639421 2.402986 3.561416 5.045464 5.311335 19 C 5.840359 3.592151 2.339939 4.874433 5.120118 20 C 5.123866 4.060812 1.350450 3.804035 4.058812 21 C 2.868291 4.871598 3.227187 2.398733 3.203645 22 C 1.742239 5.012992 4.640918 2.912958 3.868788 23 C 1.714210 6.003894 7.032082 4.523113 5.440847 24 C 2.542488 6.113612 6.600200 4.952435 5.915378 25 C 3.988996 7.097786 7.632429 6.409295 7.373632 26 C 4.704901 8.064063 8.980428 7.375080 8.331334 27 C 6.080143 9.111418 10.011868 8.709533 9.670614 28 C 6.765980 9.305401 9.877737 9.180390 10.144194 29 C 6.299488 8.492909 8.676387 8.434119 9.383840 30 C 4.982981 7.359960 7.470752 7.048872 7.997833 31 C 8.196769 10.547837 11.128449 10.608480 11.571708 32 H 7.363136 6.710911 5.452869 4.593620 3.651202 33 H 7.417546 7.262726 2.766842 4.940224 4.603644 34 H 3.020731 2.591227 4.492625 2.425440 2.778156 35 H 6.282881 2.661209 4.490347 6.025961 6.335516 36 H 3.733082 5.617415 2.998995 3.325888 4.055283 37 H 2.445813 6.604710 8.071137 5.293669 6.157295 38 H 4.432170 8.173692 9.337255 7.230754 8.160546 39 H 6.776735 9.925445 11.033264 9.501228 10.452850 40 H 7.123164 8.896656 8.801251 9.049873 9.978462 41 H 4.920418 6.861194 6.532617 6.602169 7.519122 42 H 5.270193 6.508271 2.254850 3.352176 3.524761 43 H 4.698193 6.962333 3.828425 2.595861 2.698590 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173652 6.618694 6.149695 0.000000 10 N 15.666571 14.235640 13.682880 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401106 12 C 1.323149 2.200119 1.340192 7.188602 14.596797 13 C 3.609627 2.432542 1.452941 4.917429 12.381523 14 C 4.478412 2.869714 2.437496 3.778671 11.382383 15 C 4.911387 3.727341 3.281419 3.578191 10.927077 16 C 5.527315 4.202525 4.193504 3.978692 11.037026 17 C 6.102061 5.145402 5.122072 4.764452 11.227030 18 C 6.364629 5.814765 5.491824 5.028443 11.068633 19 C 5.632728 5.337002 4.737335 4.990466 11.295186 20 C 4.746482 4.253772 3.529216 4.469502 11.371353 21 C 5.770675 4.327791 3.756943 2.409086 9.955449 22 C 7.078447 5.392370 5.045569 1.301664 8.877457 23 C 9.190177 7.256641 7.183303 2.307281 7.767153 24 C 9.293484 7.566189 7.257040 1.377053 6.865391 25 C 10.618730 8.979340 8.586960 2.459685 5.389610 26 C 11.799515 10.040448 9.745697 3.737184 4.831681 27 C 13.031804 11.342231 10.983291 4.876909 3.509230 28 C 13.201957 11.689302 11.194501 5.074799 2.595171 29 C 12.166683 10.801096 10.209799 4.230073 3.509818 30 C 10.841207 9.427662 8.869354 2.846575 4.832465 31 C 14.559365 13.095144 12.565316 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147449 33 H 2.151080 3.228111 2.128638 7.336131 14.520351 34 H 5.849470 4.196441 4.458582 4.075327 11.137878 35 H 7.393941 6.894890 6.575805 5.477569 10.799763 36 H 6.018207 4.873858 4.030771 2.576100 9.735293 37 H 10.051886 8.035406 8.076360 3.350222 7.729823 38 H 11.846274 9.955941 9.788971 4.091125 5.632962 39 H 13.943041 12.180174 11.882057 5.839033 3.491920 40 H 12.479728 11.274126 10.588516 4.862919 3.493084 41 H 10.062832 8.801999 8.150181 2.480893 5.648366 42 H 3.934185 3.308010 2.069213 4.966778 12.171062 43 H 4.155943 2.792353 2.085199 5.148975 12.511063 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054578 3.612697 1.517837 0.000000 15 C 4.646101 4.114563 2.695601 1.577173 0.000000 16 C 5.023481 5.028145 3.891133 2.589680 1.476575 17 C 5.729941 5.714223 4.985012 3.826620 2.448590 18 C 6.294949 5.848099 5.306480 4.375992 2.812398 19 C 5.792988 4.945926 4.520627 3.905257 2.441835 20 C 4.866034 3.897312 3.187855 2.689580 1.467407 21 C 5.470621 4.786104 2.599131 1.467242 1.586396 22 C 6.606537 6.172151 3.887696 2.619524 2.679761 23 C 8.505416 8.404797 6.089228 4.792684 4.887773 24 C 8.791904 8.376158 6.050647 4.834763 4.713246 25 C 10.189388 9.647148 7.336215 6.189876 5.938326 26 C 11.280063 10.865382 8.500012 7.333260 7.179538 27 C 12.569751 12.058149 9.710945 8.584688 8.345140 28 C 12.873098 12.166495 9.906585 8.852498 8.463558 29 C 11.938604 11.099644 8.935308 7.939733 7.448343 30 C 10.575425 9.796366 7.606625 6.570270 6.119206 31 C 14.268195 13.502948 11.268616 10.247574 9.817597 32 H 1.080240 3.137377 4.463145 4.870842 5.412782 33 H 3.151287 1.079551 2.875824 4.062020 4.425294 34 H 5.110837 5.455456 4.160083 2.758308 2.217691 35 H 7.347019 6.895343 6.352689 5.385867 3.812647 36 H 5.942566 4.881505 2.756792 2.175434 2.211868 37 H 9.280277 9.329265 7.031063 5.733540 5.866020 38 H 11.216818 10.978817 8.584292 7.387200 7.378832 39 H 13.423964 12.994240 10.615647 9.476135 9.294976 40 H 12.359805 11.379277 9.330312 8.420084 7.827144 41 H 9.896451 8.990591 6.912651 5.949624 5.389605 42 H 4.146555 2.666689 1.086079 2.177712 2.915333 43 H 3.904358 3.175877 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639116 3.741095 4.073776 3.658357 2.644540 22 C 3.098245 4.146154 4.664318 4.598910 3.857676 23 C 4.748980 5.607441 6.339029 6.638830 6.124093 24 C 4.809769 5.543484 5.970050 6.148295 5.720234 25 C 6.041482 6.588783 6.822968 7.024724 6.759733 26 C 7.159082 7.707340 8.050828 8.348236 8.088514 27 C 8.344850 8.780637 8.989581 9.289145 9.132426 28 C 8.572181 8.888464 8.870383 9.091360 9.043687 29 C 7.673836 7.948300 7.781439 7.900422 7.884839 30 C 6.367269 6.747506 6.681157 6.777104 6.655233 31 C 9.927139 10.166422 10.062780 10.287633 10.315210 32 H 5.548438 6.176918 6.868076 6.524737 5.706275 33 H 5.513135 6.114028 6.002567 4.919957 3.920967 34 H 1.082049 2.112228 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477920 4.394929 4.392602 3.714910 2.709138 37 H 5.579770 6.383573 7.202152 7.607322 7.135648 38 H 7.262915 7.902139 8.425132 8.775516 8.434703 39 H 9.230580 9.676666 9.956447 10.306277 10.140982 40 H 8.131039 8.300755 7.946952 7.990743 8.072765 41 H 5.774515 6.114196 5.892978 5.864607 5.764145 42 H 4.309027 5.251013 5.278469 4.281196 2.974664 43 H 4.676381 5.872922 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721088 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492801 5.521955 4.950451 3.765419 2.422056 30 C 5.133135 4.137118 3.768404 2.486305 1.400057 31 C 8.829804 7.727400 6.620243 5.705448 4.229659 32 H 6.295727 7.319561 9.048608 9.454140 10.879506 33 H 5.003215 6.456374 8.792675 8.603399 9.779676 34 H 2.953774 3.063595 4.300271 4.664211 5.988460 35 H 4.922236 5.323841 6.752787 6.298459 6.962202 36 H 1.085130 2.130199 4.480237 3.913997 4.953056 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288258 4.840342 2.737471 2.738096 2.162736 39 H 8.220317 6.865146 5.070784 4.653168 3.404471 40 H 6.953864 6.157732 5.889770 4.632817 3.404746 41 H 4.484833 3.744485 4.035273 2.679132 2.147664 42 H 2.758848 4.154230 6.486019 6.219161 7.372827 43 H 3.082753 4.119797 6.095455 6.159428 7.451197 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913052 13.228266 13.598816 12.713568 11.341179 33 H 11.051020 12.175627 12.169920 11.034645 9.786548 34 H 6.961555 8.220333 8.621865 7.868454 6.543201 35 H 8.143699 8.961629 8.749864 7.670250 6.702915 36 H 6.254992 7.325197 7.327615 6.258523 4.970864 37 H 2.922596 4.252579 5.282392 5.303584 4.304203 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613343 9.735868 9.783579 8.717117 7.449067 43 H 8.517910 9.746560 10.031491 9.150092 7.832242 31 32 33 34 35 31 C 0.000000 32 H 15.006331 0.000000 33 H 13.458670 4.166948 0.000000 34 H 10.008332 5.504238 6.080743 0.000000 35 H 9.851843 7.882490 6.996981 4.191179 0.000000 36 H 8.645736 6.865465 4.864483 3.963298 5.177172 37 H 6.622023 9.745322 9.771018 5.005280 7.556365 38 H 4.582951 11.781790 11.257488 6.905980 8.587823 39 H 2.675670 14.045797 13.147907 9.025639 9.915820 40 H 2.676301 13.175511 11.220872 8.449646 7.757608 41 H 4.595917 10.706315 8.914762 6.106168 5.945037 42 H 11.092401 5.195673 2.573301 4.785175 6.271881 43 H 11.396401 4.810909 3.530617 4.754017 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591400 2.279752 0.000000 39 H 8.313977 4.705975 2.453818 0.000000 40 H 6.590309 6.321177 4.956552 4.303159 0.000000 41 H 4.194373 4.776269 4.296246 4.955347 2.475364 42 H 2.491826 7.491435 8.824388 10.690025 8.997285 43 H 3.227443 6.971405 8.518706 10.596896 9.608736 41 42 43 41 H 0.000000 42 H 6.657315 0.000000 43 H 7.234703 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258413 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525920414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184446349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000013 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3001 2909. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001362 -0.000000321 -0.000000085 2 9 -0.000000264 -0.000001672 0.000000032 3 9 -0.000001032 0.000001228 -0.000000013 4 8 0.000001189 0.000000750 -0.000000132 5 1 0.000001213 0.000000712 -0.000000146 6 7 0.000000222 0.000001977 -0.000000000 7 7 0.000000400 0.000001587 -0.000000092 8 7 0.000000431 0.000001731 0.000000021 9 7 -0.000000059 -0.000000101 -0.000000134 10 7 -0.000001009 -0.000001959 0.000000205 11 6 0.000000885 0.000001585 -0.000000007 12 6 -0.000000269 0.000002119 -0.000000159 13 6 0.000000218 0.000001744 0.000000088 14 6 0.000000110 0.000000647 0.000000017 15 6 -0.000000137 0.000000314 0.000000181 16 6 -0.000000037 -0.000000433 -0.000000013 17 6 -0.000000410 -0.000001145 0.000000008 18 6 -0.000001172 -0.000000611 0.000000144 19 6 -0.000001705 -0.000000330 0.000000099 20 6 -0.000001200 0.000000497 0.000000122 21 6 0.000000224 0.000000579 -0.000000087 22 6 0.000000278 0.000000165 -0.000000025 23 6 0.000001231 -0.000000712 -0.000000126 24 6 0.000000493 -0.000000612 -0.000000040 25 6 0.000000161 -0.000000892 -0.000000008 26 6 0.000000643 -0.000001234 -0.000000053 27 6 0.000000386 -0.000001335 0.000000043 28 6 -0.000000454 -0.000001432 0.000000140 29 6 -0.000001016 -0.000001133 0.000000210 30 6 -0.000000626 -0.000000803 0.000000062 31 6 -0.000000691 -0.000001791 -0.000000245 32 1 0.000001056 0.000001464 -0.000000085 33 1 -0.000000688 0.000002334 0.000000078 34 1 0.000000607 -0.000000608 -0.000000068 35 1 -0.000001606 -0.000001383 0.000000198 36 1 -0.000000366 0.000000882 0.000000066 37 1 0.000001671 -0.000001072 -0.000000124 38 1 0.000001278 -0.000001300 -0.000000099 39 1 0.000000746 -0.000001791 -0.000000059 40 1 -0.000001519 -0.000001052 0.000000112 41 1 -0.000000970 -0.000000522 0.000000048 42 1 -0.000000288 0.000001900 0.000000017 43 1 0.000000712 0.000002028 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002334 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000101 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.50D-11 DEPred=-1.22D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.39725221D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79423 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 -0.00000 0.00000 -0.00001 -0.00001 2.11311 A26 2.02385 -0.00000 0.00000 -0.00000 -0.00000 2.02385 A27 2.16545 0.00000 0.00000 0.00000 0.00000 2.16545 A28 1.95344 -0.00000 0.00000 -0.00000 -0.00000 1.95344 A29 2.07615 0.00000 0.00000 -0.00001 -0.00001 2.07614 A30 2.09335 0.00000 0.00000 0.00001 0.00001 2.09336 A31 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A32 2.08334 -0.00000 0.00000 -0.00000 -0.00000 2.08334 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10733 0.00000 0.00000 0.00000 0.00000 2.10733 A35 2.07543 -0.00000 0.00000 0.00000 0.00000 2.07543 A36 2.08424 -0.00000 0.00000 -0.00000 -0.00000 2.08424 A37 2.04375 -0.00000 0.00000 -0.00001 -0.00001 2.04374 A38 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 A39 2.16560 0.00000 0.00000 0.00000 0.00000 2.16561 A40 2.11662 0.00000 0.00000 0.00001 0.00001 2.11663 A41 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 A42 2.11082 -0.00000 0.00000 0.00000 0.00000 2.11082 A43 2.10982 -0.00000 0.00000 -0.00001 -0.00001 2.10982 A44 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0.00004 1.21473 D23 2.27152 0.00000 0.00000 0.00006 0.00006 2.27157 D24 0.11749 0.00000 0.00000 0.00006 0.00006 0.11754 D25 -1.95542 0.00000 0.00000 0.00006 0.00006 -1.95536 D26 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D27 -3.13019 0.00000 0.00000 0.00002 0.00002 -3.13017 D28 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D29 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13480 D30 1.17751 -0.00000 0.00000 -0.00000 -0.00000 1.17750 D31 -1.30804 -0.00000 0.00000 -0.00001 -0.00001 -1.30805 D32 -2.61382 -0.00000 0.00000 -0.00001 -0.00001 -2.61383 D33 -2.99438 0.00000 0.00000 -0.00000 -0.00000 -2.99438 D34 0.80327 0.00000 0.00000 -0.00001 -0.00001 0.80325 D35 -0.50252 0.00000 0.00000 -0.00001 -0.00001 -0.50252 D36 -0.89717 0.00000 0.00000 -0.00001 -0.00001 -0.89718 D37 2.90047 -0.00000 0.00000 -0.00002 -0.00002 2.90045 D38 1.59469 -0.00000 0.00000 -0.00001 -0.00001 1.59468 D39 -0.03274 0.00000 0.00000 0.00001 0.00001 -0.03273 D40 -2.58366 0.00000 0.00000 0.00002 0.00002 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0.00000 0.00000 0.00001 0.00001 -0.23586 D60 -2.57319 0.00000 0.00000 0.00000 0.00000 -2.57319 D61 2.28093 0.00000 0.00000 0.00000 0.00000 2.28093 D62 -0.05639 -0.00000 0.00000 -0.00000 -0.00000 -0.05639 D63 3.12898 0.00000 0.00000 0.00000 0.00000 3.12899 D64 -0.20703 -0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 0.00000 0.00000 -0.00000 -0.00000 -0.02914 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.84899 0.00000 0.00000 0.00001 0.00001 -2.84899 D68 0.46128 0.00000 0.00000 0.00001 0.00001 0.46129 D69 0.48345 0.00000 0.00000 0.00001 0.00001 0.48346 D70 -2.48946 0.00000 0.00000 0.00001 0.00001 -2.48945 D71 -0.25035 -0.00000 0.00000 -0.00001 -0.00001 -0.25036 D72 2.71139 -0.00000 0.00000 -0.00001 -0.00001 2.71137 D73 2.79354 -0.00000 0.00000 -0.00001 -0.00001 2.79353 D74 -0.24760 -0.00000 0.00000 -0.00000 -0.00000 -0.24761 D75 -0.05205 0.00000 0.00000 0.00008 0.00008 -0.05197 D76 3.07272 -0.00000 0.00000 0.00006 0.00006 3.07278 D77 1.28435 0.00000 0.00000 0.00007 0.00007 1.28442 D78 -1.87406 -0.00000 0.00000 0.00005 0.00005 -1.87401 D79 -2.66981 0.00000 0.00000 0.00008 0.00008 -2.66974 D80 0.45496 0.00000 0.00000 0.00006 0.00006 0.45502 D81 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D82 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D83 -3.12199 -0.00000 0.00000 0.00001 0.00001 -3.12198 D84 0.00948 0.00000 0.00000 0.00001 0.00001 0.00948 D85 -2.95251 0.00000 0.00000 0.00009 0.00009 -2.95243 D86 0.18968 0.00000 0.00000 0.00008 0.00008 0.18976 D87 0.19963 0.00000 0.00000 0.00008 0.00008 0.19972 D88 -2.94136 0.00000 0.00000 0.00008 0.00008 -2.94128 D89 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D90 0.02181 -0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00001 0.00001 -3.12037 D93 3.13400 0.00000 0.00000 0.00000 0.00000 3.13401 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 -0.00000 0.00000 -0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00001 -0.00001 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-1.100680D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726287 5.241545 7.313095 2 9 0 -1.081861 8.017273 3.886908 3 9 0 3.941687 9.708331 4.064303 4 8 0 3.113881 5.632914 4.849564 5 1 0 3.282440 5.418429 3.910365 6 7 0 5.207474 7.486079 0.927553 7 7 0 4.350317 6.048710 2.434508 8 7 0 4.957699 7.084121 3.062203 9 7 0 2.066870 7.504839 8.473759 10 7 0 -0.539535 9.410687 15.374358 11 6 0 4.524211 6.338770 1.157605 12 6 0 5.457688 7.928306 2.149253 13 6 0 4.960706 7.154490 4.513437 14 6 0 3.562366 6.916833 5.053802 15 6 0 2.450021 8.030582 4.955228 16 6 0 1.092098 7.559654 4.616772 17 6 0 0.152604 8.435634 4.211311 18 6 0 0.395098 9.854250 4.354303 19 6 0 1.684780 10.264468 4.333380 20 6 0 2.693092 9.394724 4.472197 21 6 0 3.118971 7.538261 6.306809 22 6 0 2.337690 6.872024 7.368983 23 6 0 1.066183 5.465761 8.879143 24 6 0 1.345606 6.720374 9.345923 25 6 0 0.942357 7.281870 10.649951 26 6 0 0.409205 6.470505 11.659477 27 6 0 0.024329 7.012869 12.874918 28 6 0 0.175003 8.386308 13.099496 29 6 0 0.713172 9.206767 12.102054 30 6 0 1.092441 8.653123 10.889329 31 6 0 -0.220077 8.952813 14.357606 32 1 0 4.145205 5.699419 0.373702 33 1 0 5.983147 8.833338 2.414285 34 1 0 0.855974 6.508020 4.712389 35 1 0 -0.443519 10.491788 4.629443 36 1 0 3.764702 8.310604 6.711806 37 1 0 0.507973 4.673826 9.356479 38 1 0 0.300865 5.402541 11.506706 39 1 0 -0.386176 6.377433 13.651186 40 1 0 0.830521 10.269952 12.278189 41 1 0 1.509579 9.282297 10.112352 42 1 0 5.360189 8.120764 4.807200 43 1 0 5.603736 6.364704 4.909669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227726 0.000000 3 F 5.951036 5.303506 0.000000 4 O 2.854396 4.920988 4.232130 0.000000 5 H 3.745861 5.079533 4.342990 0.978013 0.000000 6 N 7.611291 6.971060 4.047199 4.816588 4.108297 7 N 5.598005 5.957622 4.026914 2.744841 1.927633 8 N 5.648645 6.166619 2.987133 2.949631 2.510060 9 N 2.566249 5.587154 5.273862 4.211309 5.162875 10 N 9.354125 11.584352 12.169112 11.763941 12.726694 11 C 6.849989 6.457129 4.488003 4.014701 3.157010 12 C 6.914283 6.767057 3.022278 4.248991 3.759349 13 C 4.686034 6.135922 2.786077 2.416389 2.488811 14 C 3.358896 4.913395 2.985876 1.375245 1.905523 15 C 3.723179 3.689942 2.415296 2.490118 2.933940 16 C 3.611922 2.338421 3.611398 2.802521 3.143477 17 C 4.722261 1.343193 3.999815 4.126956 4.357748 18 C 5.639465 2.402987 3.561416 5.045467 5.311340 19 C 5.840392 3.592147 2.339940 4.874430 5.120113 20 C 5.123897 4.060813 1.350450 3.804035 4.058806 21 C 2.868290 4.871586 3.227212 2.398736 3.203647 22 C 1.742240 5.012960 4.640944 2.912961 3.868789 23 C 1.714210 6.003891 7.032113 4.523109 5.440844 24 C 2.542487 6.113541 6.600230 4.952435 5.915376 25 C 3.988995 7.097677 7.632460 6.409295 7.373630 26 C 4.704899 8.064031 8.980458 7.375076 8.331331 27 C 6.080141 9.111355 10.011900 8.709530 9.670611 28 C 6.765978 9.305250 9.877772 9.180391 10.144190 29 C 6.299485 8.492682 8.676423 8.434124 9.383837 30 C 4.982978 7.359742 7.470787 7.048876 7.997830 31 C 8.196766 10.547674 11.128485 10.608481 11.571704 32 H 7.363151 6.710982 5.452828 4.593625 3.651206 33 H 7.417559 7.262844 2.766899 4.940240 4.603659 34 H 3.020775 2.591228 4.492620 2.425443 2.778163 35 H 6.282921 2.661214 4.490348 6.025961 6.335520 36 H 3.733071 5.617407 2.999039 3.325889 4.055284 37 H 2.445815 6.604727 8.071169 5.293666 6.157293 38 H 4.432168 8.173742 9.337279 7.230745 8.160541 39 H 6.776734 9.925430 11.033295 9.501224 10.452847 40 H 7.123161 8.896367 8.801289 9.049880 9.978459 41 H 4.920414 6.860903 6.532652 6.602175 7.519119 42 H 5.270167 6.508276 2.254865 3.352177 3.524765 43 H 4.698144 6.962344 3.828433 2.595863 2.698603 6 7 8 9 10 6 N 0.000000 7 N 2.252036 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173676 6.618685 6.149702 0.000000 10 N 15.666601 14.235633 13.682895 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805406 15.401112 12 C 1.323149 2.200119 1.340192 7.188626 14.596833 13 C 3.609627 2.432544 1.452941 4.917437 12.381546 14 C 4.478432 2.869704 2.437499 3.778673 11.382389 15 C 4.911435 3.727327 3.281429 3.578167 10.927049 16 C 5.527393 4.202525 4.193529 3.978635 11.036947 17 C 6.102166 5.145408 5.122106 4.764374 11.226905 18 C 6.364732 5.814766 5.491854 5.028367 11.068509 19 C 5.632804 5.336986 4.737351 4.990419 11.295118 20 C 4.746529 4.253749 3.529222 4.469488 11.371334 21 C 5.770699 4.327781 3.756944 2.409089 9.955455 22 C 7.078471 5.392361 5.045571 1.301664 8.877458 23 C 9.190199 7.256630 7.183298 2.307281 7.767148 24 C 9.293507 7.566179 7.257042 1.377053 6.865389 25 C 10.618754 8.979330 8.586966 2.459686 5.389609 26 C 11.799533 10.040434 9.745688 3.737177 4.831679 27 C 13.031824 11.342219 10.983286 4.876905 3.509227 28 C 13.201984 11.689293 11.194513 5.074800 2.595171 29 C 12.166716 10.801092 10.209825 4.230080 3.509819 30 C 10.841240 9.427657 8.869379 2.846585 4.832466 31 C 14.559394 13.095136 12.565329 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147444 33 H 2.151080 3.228110 2.128638 7.336168 14.520406 34 H 5.849542 4.196444 4.458604 4.075270 11.137797 35 H 7.394052 6.894893 6.575834 5.477471 10.799592 36 H 6.018224 4.873847 4.030769 2.576116 9.735319 37 H 10.051909 8.035396 8.076354 3.350222 7.729812 38 H 11.846283 9.955921 9.788944 4.091112 5.632961 39 H 13.943057 12.180159 11.882043 5.839026 3.491916 40 H 12.479768 11.274125 10.588555 4.862930 3.493086 41 H 10.062870 8.801997 8.150221 2.480910 5.648368 42 H 3.934185 3.308008 2.069213 4.966787 12.171091 43 H 4.155930 2.792371 2.085199 5.148987 12.511095 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054584 3.612717 1.517837 0.000000 15 C 4.646120 4.114610 2.695599 1.577170 0.000000 16 C 5.023524 5.028213 3.891139 2.589679 1.476577 17 C 5.730000 5.714313 4.985022 3.826621 2.448592 18 C 6.295002 5.848190 5.306487 4.375992 2.812398 19 C 5.793015 4.945999 4.520627 3.905253 2.441830 20 C 4.866043 3.897363 3.187855 2.689581 1.467408 21 C 5.470629 4.786126 2.599125 1.467242 1.586394 22 C 6.606546 6.172171 3.887691 2.619523 2.679756 23 C 8.505425 8.404812 6.089212 4.792679 4.887783 24 C 8.791911 8.376179 6.050646 4.834762 4.713235 25 C 10.189394 9.647173 7.336222 6.189877 5.938307 26 C 11.280068 10.865391 8.499993 7.333251 7.179535 27 C 12.569756 12.058163 9.710934 8.584683 8.345131 28 C 12.873103 12.166526 9.906601 8.852502 8.463531 29 C 11.938609 11.099691 8.935351 7.939746 7.448300 30 C 10.575431 9.796411 7.606667 6.570283 6.119162 31 C 14.268200 13.502982 11.268635 10.247578 9.817569 32 H 1.080240 3.137376 4.463146 4.870845 5.412795 33 H 3.151286 1.079551 2.875822 4.062046 4.425357 34 H 5.110881 5.455516 4.160088 2.758306 2.217691 35 H 7.347079 6.895436 6.352689 5.385862 3.812643 36 H 5.942570 4.881520 2.756783 2.175435 2.211870 37 H 9.280288 9.329278 7.031044 5.733536 5.866036 38 H 11.216821 10.978808 8.584245 7.387181 7.378844 39 H 13.423969 12.994245 10.615621 9.476125 9.294977 40 H 12.359811 11.379337 9.330375 8.420104 7.827089 41 H 9.896456 8.990650 6.912719 5.949646 5.389541 42 H 4.146553 2.666689 1.086080 2.177712 2.915326 43 H 3.904361 3.175859 1.092818 2.119625 3.566952 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783452 2.388953 1.353513 0.000000 20 C 2.439584 2.728002 2.346453 1.338812 0.000000 21 C 2.639109 3.741085 4.073766 3.658350 2.644547 22 C 3.098225 4.146127 4.664293 4.598897 3.857680 23 C 4.748986 5.607444 6.339035 6.638841 6.124113 24 C 4.809732 5.543430 5.970001 6.148270 5.720233 25 C 6.041426 6.588700 6.822889 7.024681 6.759724 26 C 7.159070 7.707318 8.050807 8.348230 8.088522 27 C 8.344823 8.780592 8.989538 9.289126 9.132428 28 C 8.572108 8.888351 8.870271 9.091298 9.043670 29 C 7.673722 7.948126 7.781262 7.900319 7.884804 30 C 6.367154 6.747335 6.680985 6.777003 6.655197 31 C 9.927061 10.166301 10.062659 10.287566 10.315191 32 H 5.548475 6.176971 6.868122 6.524754 5.706274 33 H 5.513218 6.114139 6.002685 4.920063 3.921047 34 H 1.082050 2.112227 3.396747 3.865420 3.430125 35 H 3.309939 2.181277 1.088777 2.160784 3.326651 36 H 3.477917 4.394925 4.392596 3.714912 2.709153 37 H 5.579788 6.383592 7.202173 7.607344 7.135674 38 H 7.262945 7.902178 8.425168 8.775543 8.434725 39 H 9.230578 9.676658 9.956439 10.306280 10.140995 40 H 8.130895 8.300531 7.946721 7.990605 8.072714 41 H 5.774356 6.113959 5.892735 5.864458 5.764086 42 H 4.309027 5.251016 5.278468 4.281192 2.974661 43 H 4.676385 5.872929 6.294067 5.558641 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889229 2.423817 0.000000 24 C 3.612475 2.217097 1.367485 0.000000 25 C 4.864799 3.588827 2.539556 1.475933 0.000000 26 C 6.093766 4.721081 3.028430 2.508349 1.400610 27 C 7.279622 5.973842 4.409673 3.779568 2.421903 28 C 7.451626 6.309442 5.209144 4.270241 2.794439 29 C 6.492815 5.521960 4.950444 3.765419 2.422056 30 C 5.133150 4.137124 3.768397 2.486305 1.400057 31 C 8.829809 7.727400 6.620238 5.705446 4.229658 32 H 6.295733 7.319567 9.048618 9.454144 10.879507 33 H 5.003246 6.456403 8.792695 8.603429 9.779713 34 H 2.953765 3.063573 4.300271 4.664169 5.988402 35 H 4.922216 5.323805 6.752784 6.298390 6.962093 36 H 1.085130 2.130202 4.480234 3.914004 4.953071 37 H 4.931814 3.482827 1.080097 2.211358 2.943409 38 H 6.288239 4.840329 2.737479 2.738093 2.162735 39 H 8.220307 6.865139 5.070787 4.653167 3.404470 40 H 6.953885 6.157741 5.889762 4.632817 3.404746 41 H 4.484859 3.744497 4.035263 2.679132 2.147664 42 H 2.758840 4.154225 6.486004 6.219162 7.372836 43 H 3.082742 4.119788 6.095425 6.159425 7.451207 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720411 32 H 11.913059 13.228271 13.598813 12.713558 11.341170 33 H 11.051035 12.175650 12.169967 11.034715 9.786616 34 H 6.961541 8.220303 8.621790 7.868340 6.543087 35 H 8.143662 8.961563 8.749709 7.670014 6.702689 36 H 6.254980 7.325193 7.327637 6.258571 4.970916 37 H 2.922603 4.252581 5.282383 5.303569 4.304189 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613321 9.735857 9.783601 8.717170 7.449119 43 H 8.517878 9.746542 10.031515 9.150155 7.832304 31 32 33 34 35 31 C 0.000000 32 H 15.006326 0.000000 33 H 13.458721 4.166948 0.000000 34 H 10.008253 5.504278 6.080813 0.000000 35 H 9.851676 7.882546 6.997101 4.191178 0.000000 36 H 8.645760 6.865466 4.864507 3.963292 5.177154 37 H 6.622013 9.745336 9.771035 5.005292 7.556381 38 H 4.582952 11.781802 11.257478 6.906010 8.587857 39 H 2.675668 14.045806 13.147915 9.025635 9.915798 40 H 2.676301 13.175496 11.220963 8.449504 7.757300 41 H 4.595917 10.706299 8.914853 6.106015 5.944724 42 H 11.092427 5.195671 2.573301 4.785174 6.271873 43 H 11.396430 4.810916 3.530587 4.754020 7.326708 36 37 38 39 40 36 H 0.000000 37 H 5.552184 0.000000 38 H 6.591363 2.279779 0.000000 39 H 8.313960 4.705984 2.453820 0.000000 40 H 6.590378 6.321159 4.956552 4.303159 0.000000 41 H 4.194458 4.776250 4.296245 4.955347 2.475365 42 H 2.491815 7.491417 8.824334 10.689995 8.997365 43 H 3.227425 6.971369 8.518632 10.596854 9.608831 41 42 43 41 H 0.000000 42 H 6.657401 0.000000 43 H 7.234803 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258422 0.0643665 0.0619600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525111329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8183637304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000038 0.000037 -0.000024 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1759 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3421 2684. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 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 0.000001296 -0.000000228 -0.000000199 2 9 -0.000000327 -0.000001714 -0.000000021 3 9 -0.000001370 0.000000932 0.000000208 4 8 0.000000867 0.000000502 0.000000105 5 1 0.000001256 0.000000978 -0.000000120 6 7 -0.000000210 0.000001901 0.000000163 7 7 0.000001851 0.000001044 -0.000000216 8 7 -0.000000284 0.000002215 -0.000000088 9 7 0.000000182 -0.000000209 0.000000292 10 7 -0.000000996 -0.000001926 -0.000000074 11 6 0.000000064 0.000001810 -0.000000313 12 6 0.000000360 0.000001916 0.000000314 13 6 0.000000064 0.000001603 -0.000000109 14 6 0.000000986 0.000001365 -0.000000274 15 6 -0.000000416 0.000000020 -0.000000331 16 6 0.000000128 -0.000000619 0.000000085 17 6 -0.000000540 -0.000000586 0.000000184 18 6 -0.000001435 -0.000001302 0.000000021 19 6 -0.000001235 0.000000062 0.000000175 20 6 -0.000000740 0.000000481 0.000000206 21 6 -0.000000553 0.000000437 0.000000195 22 6 0.000000701 -0.000000086 -0.000000043 23 6 0.000001195 -0.000000676 -0.000000077 24 6 0.000000486 -0.000000511 -0.000000066 25 6 0.000000201 -0.000000817 -0.000000060 26 6 0.000000658 -0.000001198 -0.000000029 27 6 0.000000311 -0.000001723 -0.000000139 28 6 -0.000000420 -0.000001353 -0.000000066 29 6 -0.000000804 -0.000001094 -0.000000045 30 6 -0.000000570 -0.000000824 0.000000015 31 6 -0.000000856 -0.000001696 0.000000524 32 1 0.000001052 0.000001410 -0.000000138 33 1 -0.000000713 0.000002449 0.000000025 34 1 0.000000585 -0.000000658 -0.000000035 35 1 -0.000001665 -0.000001288 0.000000117 36 1 -0.000000472 0.000001005 -0.000000067 37 1 0.000001612 -0.000001043 -0.000000215 38 1 0.000001170 -0.000001270 -0.000000118 39 1 0.000000632 -0.000001772 -0.000000043 40 1 -0.000001490 -0.000000971 0.000000163 41 1 -0.000000938 -0.000000540 0.000000124 42 1 -0.000000330 0.000001948 0.000000012 43 1 0.000000708 0.000002028 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002449 RMS 0.000000909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000127 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 7.64D-11 DEPred=-1.10D-10 R=-6.94D-01 Trust test=-6.94D-01 RLast= 2.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.94170707D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53890 0.46110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 0.00000 -0.00000 2.77269 R23 2.79033 -0.00000 -0.00000 0.00000 -0.00000 2.79033 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 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D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.234306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726260 5.241558 7.313086 2 9 0 -1.081856 8.017225 3.886863 3 9 0 3.941673 9.708339 4.064320 4 8 0 3.113900 5.632915 4.849575 5 1 0 3.282467 5.418426 3.910379 6 7 0 5.207454 7.486098 0.927560 7 7 0 4.350348 6.048705 2.434522 8 7 0 4.957704 7.084134 3.062212 9 7 0 2.066877 7.504837 8.473767 10 7 0 -0.539502 9.410687 15.374374 11 6 0 4.524223 6.338771 1.157617 12 6 0 5.457666 7.928331 2.149259 13 6 0 4.960709 7.154508 4.513445 14 6 0 3.562371 6.916839 5.053808 15 6 0 2.450013 8.030575 4.955221 16 6 0 1.092099 7.559631 4.616755 17 6 0 0.152601 8.435600 4.211278 18 6 0 0.395078 9.854219 4.354263 19 6 0 1.684756 10.264454 4.333357 20 6 0 2.693075 9.394719 4.472191 21 6 0 3.118961 7.538268 6.306810 22 6 0 2.337685 6.872028 7.368985 23 6 0 1.066160 5.465772 8.879136 24 6 0 1.345602 6.720377 9.345925 25 6 0 0.942362 7.281871 10.649957 26 6 0 0.409153 6.470516 11.659461 27 6 0 0.024284 7.012879 12.874905 28 6 0 0.175023 8.386307 13.099509 29 6 0 0.713248 9.206755 12.102088 30 6 0 1.092509 8.653112 10.889361 31 6 0 -0.220050 8.952811 14.357621 32 1 0 4.145228 5.699410 0.373717 33 1 0 5.983102 8.833377 2.414287 34 1 0 0.855984 6.507995 4.712374 35 1 0 -0.443550 10.491750 4.629385 36 1 0 3.764680 8.310623 6.711805 37 1 0 0.507941 4.673839 9.356466 38 1 0 0.300758 5.402560 11.506670 39 1 0 -0.386266 6.377450 13.651155 40 1 0 0.830647 10.269931 12.278243 41 1 0 1.509689 9.282279 10.112400 42 1 0 5.360184 8.120785 4.807207 43 1 0 5.603747 6.364728 4.909681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227699 0.000000 3 F 5.951023 5.303509 0.000000 4 O 2.854399 4.920986 4.232129 0.000000 5 H 3.745861 5.079529 4.342995 0.978013 0.000000 6 N 7.611282 6.971011 4.047198 4.816581 4.108291 7 N 5.598010 5.957618 4.026932 2.744844 1.927635 8 N 5.648650 6.166603 2.987137 2.949630 2.510058 9 N 2.566249 5.587194 5.273851 4.211308 5.162875 10 N 9.354126 11.584420 12.169094 11.763940 12.726695 11 C 6.849984 6.457097 4.488014 4.014698 3.157007 12 C 6.914279 6.767017 3.022271 4.248986 3.759343 13 C 4.686046 6.135917 2.786073 2.416388 2.488808 14 C 3.358900 4.913395 2.985872 1.375245 1.905523 15 C 3.723166 3.689941 2.415295 2.490116 2.933939 16 C 3.611901 2.338421 3.611399 2.802520 3.143475 17 C 4.722237 1.343193 3.999816 4.126955 4.357744 18 C 5.639443 2.402986 3.561416 5.045466 5.311337 19 C 5.840376 3.592149 2.339940 4.874431 5.120114 20 C 5.123882 4.060813 1.350450 3.804034 4.058807 21 C 2.868290 4.871591 3.227201 2.398735 3.203645 22 C 1.742240 5.012974 4.640932 2.912960 3.868788 23 C 1.714210 6.003888 7.032099 4.523111 5.440845 24 C 2.542487 6.113569 6.600217 4.952435 5.915377 25 C 3.988995 7.097720 7.632446 6.409295 7.373630 26 C 4.704900 8.064037 8.980444 7.375078 8.331332 27 C 6.080142 9.111374 10.011886 8.709531 9.670613 28 C 6.765979 9.305310 9.877756 9.180390 10.144192 29 C 6.299486 8.492779 8.676407 8.434121 9.383838 30 C 4.982980 7.359836 7.470771 7.048874 7.997830 31 C 8.196768 10.547739 11.128469 10.608481 11.571705 32 H 7.363144 6.710952 5.452843 4.593623 3.651204 33 H 7.417554 7.262797 2.766875 4.940234 4.603652 34 H 3.020753 2.591228 4.492622 2.425443 2.778161 35 H 6.282901 2.661212 4.490347 6.025961 6.335518 36 H 3.733076 5.617409 2.999019 3.325889 4.055283 37 H 2.445814 6.604713 8.071154 5.293667 6.157293 38 H 4.432169 8.173710 9.337268 7.230750 8.160543 39 H 6.776735 9.925427 11.033281 9.501226 10.452848 40 H 7.123162 8.896494 8.801273 9.049876 9.978459 41 H 4.920416 6.861032 6.532637 6.602172 7.519119 42 H 5.270179 6.508274 2.254857 3.352176 3.524763 43 H 4.698167 6.962340 3.828428 2.595862 2.698598 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173666 6.618689 6.149699 0.000000 10 N 15.666588 14.235636 13.682889 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401109 12 C 1.323149 2.200119 1.340192 7.188616 14.596817 13 C 3.609627 2.432543 1.452941 4.917433 12.381536 14 C 4.478423 2.869709 2.437498 3.778672 11.382386 15 C 4.911414 3.727333 3.281425 3.578178 10.927061 16 C 5.527360 4.202526 4.193519 3.978660 11.036979 17 C 6.102122 5.145407 5.122092 4.764408 11.226955 18 C 6.364688 5.814766 5.491841 5.028401 11.068559 19 C 5.632771 5.336993 4.737344 4.990440 11.295145 20 C 4.746509 4.253759 3.529219 4.469495 11.371341 21 C 5.770689 4.327786 3.756944 2.409088 9.955452 22 C 7.078460 5.392365 5.045570 1.301664 8.877458 23 C 9.190189 7.256635 7.183301 2.307281 7.767151 24 C 9.293497 7.566184 7.257041 1.377053 6.865390 25 C 10.618744 8.979335 8.586963 2.459685 5.389610 26 C 11.799525 10.040441 9.745693 3.737180 4.831680 27 C 13.031816 11.342225 10.983289 4.876907 3.509229 28 C 13.201972 11.689298 11.194508 5.074799 2.595171 29 C 12.166701 10.801094 10.209813 4.230077 3.509818 30 C 10.841225 9.427659 8.869367 2.846581 4.832466 31 C 14.559381 13.095140 12.565323 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147445 33 H 2.151080 3.228111 2.128638 7.336153 14.520383 34 H 5.849512 4.196444 4.458596 4.075295 11.137829 35 H 7.394004 6.894893 6.575821 5.477514 10.799662 36 H 6.018216 4.873853 4.030770 2.576109 9.735308 37 H 10.051899 8.035401 8.076357 3.350222 7.729818 38 H 11.846280 9.955931 9.788958 4.091118 5.632962 39 H 13.943051 12.180166 11.882051 5.839029 3.491918 40 H 12.479749 11.274125 10.588537 4.862925 3.493084 41 H 10.062853 8.801998 8.150202 2.480902 5.648367 42 H 3.934185 3.308009 2.069213 4.966783 12.171079 43 H 4.155936 2.792363 2.085199 5.148981 12.511082 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612709 1.517837 0.000000 15 C 4.646111 4.114591 2.695600 1.577171 0.000000 16 C 5.023505 5.028186 3.891137 2.589680 1.476576 17 C 5.729975 5.714277 4.985018 3.826621 2.448591 18 C 6.294978 5.848153 5.306484 4.375992 2.812398 19 C 5.793002 4.945969 4.520627 3.905254 2.441832 20 C 4.866037 3.897342 3.187854 2.689580 1.467407 21 C 5.470625 4.786118 2.599128 1.467242 1.586395 22 C 6.606542 6.172163 3.887693 2.619524 2.679758 23 C 8.505420 8.404806 6.089220 4.792681 4.887778 24 C 8.791908 8.376170 6.050647 4.834762 4.713239 25 C 10.189391 9.647163 7.336219 6.189877 5.938315 26 C 11.280066 10.865388 8.500003 7.333256 7.179536 27 C 12.569753 12.058158 9.710940 8.584686 8.345134 28 C 12.873101 12.166513 9.906594 8.852500 8.463542 29 C 11.938606 11.099670 8.935331 7.939740 7.448319 30 C 10.575428 9.796392 7.606648 6.570277 6.119181 31 C 14.268197 13.502968 11.268627 10.247577 9.817580 32 H 1.080240 3.137377 4.463146 4.870843 5.412787 33 H 3.151287 1.079552 2.875823 4.062036 4.425332 34 H 5.110862 5.455493 4.160087 2.758308 2.217691 35 H 7.347052 6.895397 6.352689 5.385864 3.812645 36 H 5.942568 4.881514 2.756787 2.175435 2.211869 37 H 9.280282 9.329273 7.031053 5.733538 5.866027 38 H 11.216820 10.978814 8.584268 7.387190 7.378837 39 H 13.423967 12.994245 10.615635 9.476130 9.294975 40 H 12.359807 11.379311 9.330346 8.420094 7.827113 41 H 9.896453 8.990624 6.912687 5.949635 5.389570 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904360 3.175866 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639112 3.741089 4.073770 3.658353 2.644544 22 C 3.098234 4.146138 4.664304 4.598903 3.857678 23 C 4.748980 5.607439 6.339029 6.638834 6.124103 24 C 4.809747 5.543451 5.970021 6.148280 5.720233 25 C 6.041448 6.588733 6.822921 7.024698 6.759727 26 C 7.159071 7.707322 8.050811 8.348229 8.088517 27 C 8.344831 8.780606 8.989551 9.289131 9.132426 28 C 8.572137 8.888396 8.870316 9.091323 9.043677 29 C 7.673771 7.948201 7.781339 7.900363 7.884819 30 C 6.367204 6.747409 6.681060 6.777047 6.655212 31 C 9.927093 10.166349 10.062708 10.287593 10.315198 32 H 5.548459 6.176948 6.868101 6.524745 5.706273 33 H 5.513185 6.114094 6.002636 4.920019 3.921015 34 H 1.082050 2.112228 3.396747 3.865423 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394925 4.392597 3.714909 2.709146 37 H 5.579776 6.383578 7.202159 7.607331 7.135660 38 H 7.262927 7.902153 8.425146 8.775527 8.434714 39 H 9.230574 9.676654 9.956436 10.306274 10.140987 40 H 8.130958 8.300629 7.946822 7.990666 8.072736 41 H 5.774427 6.114065 5.892844 5.864525 5.764112 42 H 4.309027 5.251015 5.278468 4.281193 2.974661 43 H 4.676384 5.872927 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492808 5.521958 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295730 7.319564 9.048613 9.454142 10.879506 33 H 5.003234 6.456391 8.792688 8.603417 9.779698 34 H 2.953769 3.063582 4.300268 4.664185 5.988425 35 H 4.922225 5.323821 6.752782 6.298418 6.962138 36 H 1.085130 2.130201 4.480235 3.914001 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288248 4.840335 2.737476 2.738094 2.162735 39 H 8.220312 6.865142 5.070786 4.653168 3.404471 40 H 6.953875 6.157737 5.889766 4.632817 3.404746 41 H 4.484846 3.744491 4.035268 2.679132 2.147664 42 H 2.758843 4.154227 6.486011 6.219162 7.372833 43 H 3.082747 4.119792 6.095440 6.159427 7.451203 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228268 13.598813 12.713562 11.341174 33 H 11.051031 12.175642 12.169948 11.034685 9.786587 34 H 6.961543 8.220312 8.621820 7.868389 6.543136 35 H 8.143672 8.961586 8.749773 7.670117 6.702788 36 H 6.254987 7.325196 7.327627 6.258549 4.970892 37 H 2.922600 4.252580 5.282388 5.303576 4.304196 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613332 9.735863 9.783592 8.717146 7.449095 43 H 8.517895 9.746553 10.031505 9.150127 7.832275 31 32 33 34 35 31 C 0.000000 32 H 15.006327 0.000000 33 H 13.458700 4.166948 0.000000 34 H 10.008285 5.504261 6.080786 0.000000 35 H 9.851745 7.882520 6.997051 4.191179 0.000000 36 H 8.645749 6.865465 4.864497 3.963294 5.177160 37 H 6.622018 9.745329 9.771029 5.005282 7.556369 38 H 4.582951 11.781796 11.257485 6.905991 8.587834 39 H 2.675669 14.045802 13.147914 9.025631 9.915800 40 H 2.676301 13.175502 11.220923 8.449566 7.757436 41 H 4.595917 10.706305 8.914813 6.106083 5.944864 42 H 11.092416 5.195672 2.573301 4.785175 6.271876 43 H 11.396419 4.810914 3.530600 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591382 2.279766 0.000000 39 H 8.313969 4.705980 2.453819 0.000000 40 H 6.590346 6.321168 4.956552 4.303159 0.000000 41 H 4.194418 4.776259 4.296245 4.955347 2.475365 42 H 2.491820 7.491426 8.824361 10.690011 8.997328 43 H 3.227434 6.971387 8.518669 10.596876 9.608787 41 42 43 41 H 0.000000 42 H 6.657361 0.000000 43 H 7.234756 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258419 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526576574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185102533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000021 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1328 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3397 2646. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001342 -0.000000248 -0.000000114 2 9 -0.000000290 -0.000001687 0.000000018 3 9 -0.000001269 0.000001139 0.000000126 4 8 0.000001057 0.000000607 -0.000000071 5 1 0.000001218 0.000000772 -0.000000132 6 7 -0.000000005 0.000002019 -0.000000046 7 7 0.000000871 0.000001515 -0.000000040 8 7 0.000000290 0.000001736 -0.000000075 9 7 0.000000032 -0.000000156 -0.000000026 10 7 -0.000001001 -0.000001981 0.000000032 11 6 0.000000752 0.000001590 -0.000000086 12 6 -0.000000236 0.000002095 0.000000111 13 6 0.000000241 0.000001645 -0.000000037 14 6 0.000000501 0.000001055 -0.000000071 15 6 -0.000000359 0.000000159 0.000000041 16 6 -0.000000009 -0.000000470 -0.000000047 17 6 -0.000000334 -0.000000979 0.000000067 18 6 -0.000001326 -0.000000915 0.000000101 19 6 -0.000001560 -0.000000085 0.000000124 20 6 -0.000000868 0.000000428 0.000000110 21 6 -0.000000055 0.000000530 0.000000032 22 6 0.000000434 0.000000088 -0.000000031 23 6 0.000001161 -0.000000717 -0.000000101 24 6 0.000000536 -0.000000565 -0.000000048 25 6 0.000000174 -0.000000873 0.000000007 26 6 0.000000623 -0.000001208 -0.000000068 27 6 0.000000321 -0.000001585 -0.000000060 28 6 -0.000000422 -0.000001484 -0.000000029 29 6 -0.000000867 -0.000001051 0.000000021 30 6 -0.000000566 -0.000000822 0.000000056 31 6 -0.000000810 -0.000001625 0.000000269 32 1 0.000001047 0.000001448 -0.000000109 33 1 -0.000000697 0.000002387 0.000000041 34 1 0.000000604 -0.000000600 -0.000000055 35 1 -0.000001625 -0.000001340 0.000000163 36 1 -0.000000405 0.000000914 0.000000015 37 1 0.000001644 -0.000001071 -0.000000146 38 1 0.000001251 -0.000001287 -0.000000100 39 1 0.000000700 -0.000001780 -0.000000039 40 1 -0.000001520 -0.000001006 0.000000142 41 1 -0.000000960 -0.000000531 0.000000094 42 1 -0.000000301 0.000001895 0.000000024 43 1 0.000000685 0.000002044 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000022 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -7.37D-11 DEPred=-7.23D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.96090818D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77269 R23 2.79033 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 0.00000 0.00000 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-0.00000 -0.00700 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.470301D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726259 5.241558 7.313086 2 9 0 -1.081852 8.017228 3.886857 3 9 0 3.941677 9.708341 4.064327 4 8 0 3.113898 5.632916 4.849575 5 1 0 3.282468 5.418426 3.910380 6 7 0 5.207446 7.486099 0.927560 7 7 0 4.350352 6.048700 2.434523 8 7 0 4.957704 7.084133 3.062213 9 7 0 2.066877 7.504837 8.473767 10 7 0 -0.539503 9.410687 15.374374 11 6 0 4.524222 6.338768 1.157618 12 6 0 5.457659 7.928333 2.149258 13 6 0 4.960710 7.154506 4.513445 14 6 0 3.562371 6.916839 5.053809 15 6 0 2.450014 8.030577 4.955222 16 6 0 1.092100 7.559633 4.616753 17 6 0 0.152604 8.435603 4.211274 18 6 0 0.395081 9.854221 4.354260 19 6 0 1.684760 10.264456 4.333357 20 6 0 2.693077 9.394720 4.472194 21 6 0 3.118961 7.538268 6.306810 22 6 0 2.337685 6.872027 7.368985 23 6 0 1.066160 5.465772 8.879136 24 6 0 1.345603 6.720377 9.345926 25 6 0 0.942362 7.281871 10.649957 26 6 0 0.409156 6.470515 11.659463 27 6 0 0.024287 7.012877 12.874906 28 6 0 0.175023 8.386306 13.099509 29 6 0 0.713245 9.206755 12.102087 30 6 0 1.092506 8.653112 10.889360 31 6 0 -0.220051 8.952810 14.357622 32 1 0 4.145230 5.699405 0.373718 33 1 0 5.983091 8.833382 2.414285 34 1 0 0.855984 6.507998 4.712372 35 1 0 -0.443548 10.491753 4.629380 36 1 0 3.764681 8.310622 6.711806 37 1 0 0.507940 4.673839 9.356466 38 1 0 0.300765 5.402559 11.506673 39 1 0 -0.386261 6.377448 13.651157 40 1 0 0.830641 10.269932 12.278241 41 1 0 1.509684 9.282280 10.112398 42 1 0 5.360185 8.120784 4.807207 43 1 0 5.603746 6.364726 4.909681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227703 0.000000 3 F 5.951023 5.303509 0.000000 4 O 2.854399 4.920985 4.232130 0.000000 5 H 3.745862 5.079529 4.342998 0.978013 0.000000 6 N 7.611279 6.970998 4.047201 4.816579 4.108288 7 N 5.598011 5.957619 4.026940 2.744845 1.927635 8 N 5.648650 6.166599 2.987141 2.949629 2.510056 9 N 2.566249 5.587198 5.273848 4.211308 5.162875 10 N 9.354126 11.584425 12.169090 11.763940 12.726695 11 C 6.849982 6.457093 4.488022 4.014697 3.157005 12 C 6.914277 6.767005 3.022270 4.248984 3.759340 13 C 4.686047 6.135915 2.786074 2.416388 2.488807 14 C 3.358900 4.913395 2.985872 1.375245 1.905523 15 C 3.723167 3.689940 2.415294 2.490117 2.933941 16 C 3.611903 2.338421 3.611400 2.802519 3.143476 17 C 4.722240 1.343193 3.999816 4.126954 4.357745 18 C 5.639446 2.402986 3.561416 5.045465 5.311338 19 C 5.840378 3.592150 2.339940 4.874432 5.120117 20 C 5.123882 4.060813 1.350450 3.804035 4.058810 21 C 2.868290 4.871592 3.227199 2.398734 3.203646 22 C 1.742240 5.012977 4.640930 2.912959 3.868788 23 C 1.714210 6.003893 7.032097 4.523111 5.440845 24 C 2.542487 6.113574 6.600214 4.952435 5.915377 25 C 3.988995 7.097726 7.632443 6.409295 7.373631 26 C 4.704900 8.064045 8.980441 7.375078 8.331332 27 C 6.080142 9.111383 10.011882 8.709531 9.670613 28 C 6.765979 9.305316 9.877752 9.180390 10.144192 29 C 6.299486 8.492783 8.676402 8.434121 9.383838 30 C 4.982979 7.359839 7.470767 7.048873 7.997831 31 C 8.196768 10.547745 11.128465 10.608481 11.571706 32 H 7.363143 6.710949 5.452852 4.593621 3.651203 33 H 7.417551 7.262781 2.766868 4.940231 4.603650 34 H 3.020755 2.591228 4.492623 2.425442 2.778162 35 H 6.282905 2.661212 4.490347 6.025961 6.335519 36 H 3.733076 5.617410 2.999015 3.325888 4.055283 37 H 2.445814 6.604719 8.071152 5.293667 6.157294 38 H 4.432169 8.173721 9.337265 7.230749 8.160543 39 H 6.776735 9.925436 11.033278 9.501226 10.452849 40 H 7.123162 8.896495 8.801267 9.049876 9.978460 41 H 4.920415 6.861033 6.532632 6.602171 7.519120 42 H 5.270180 6.508273 2.254856 3.352176 3.524762 43 H 4.698167 6.962339 3.828428 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173663 6.618691 6.149699 0.000000 10 N 15.666585 14.235638 13.682889 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401109 12 C 1.323149 2.200119 1.340192 7.188614 14.596815 13 C 3.609627 2.432543 1.452941 4.917433 12.381537 14 C 4.478421 2.869711 2.437498 3.778672 11.382386 15 C 4.911410 3.727338 3.281425 3.578178 10.927060 16 C 5.527352 4.202529 4.193517 3.978662 11.036980 17 C 6.102112 5.145410 5.122089 4.764411 11.226958 18 C 6.364679 5.814770 5.491839 5.028404 11.068563 19 C 5.632765 5.336999 4.737344 4.990442 11.295146 20 C 4.746506 4.253765 3.529220 4.469494 11.371339 21 C 5.770686 4.327788 3.756944 2.409087 9.955452 22 C 7.078458 5.392366 5.045570 1.301664 8.877458 23 C 9.190187 7.256636 7.183300 2.307281 7.767151 24 C 9.293495 7.566185 7.257041 1.377053 6.865390 25 C 10.618741 8.979336 8.586963 2.459685 5.389610 26 C 11.799523 10.040442 9.745692 3.737180 4.831680 27 C 13.031813 11.342226 10.983289 4.876907 3.509229 28 C 13.201970 11.689299 11.194508 5.074799 2.595171 29 C 12.166699 10.801096 10.209813 4.230077 3.509819 30 C 10.841223 9.427661 8.869368 2.846581 4.832466 31 C 14.559379 13.095141 12.565324 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147446 33 H 2.151080 3.228111 2.128638 7.336149 14.520379 34 H 5.849505 4.196446 4.458594 4.075296 11.137831 35 H 7.393995 6.894896 6.575820 5.477519 10.799667 36 H 6.018215 4.873854 4.030771 2.576108 9.735308 37 H 10.051896 8.035401 8.076356 3.350222 7.729818 38 H 11.846277 9.955931 9.788957 4.091117 5.632962 39 H 13.943048 12.180167 11.882050 5.839029 3.491919 40 H 12.479747 11.274127 10.588538 4.862926 3.493084 41 H 10.062850 8.802000 8.150203 2.480902 5.648367 42 H 3.934185 3.308009 2.069213 4.966783 12.171080 43 H 4.155937 2.792360 2.085199 5.148982 12.511083 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612707 1.517837 0.000000 15 C 4.646112 4.114586 2.695600 1.577172 0.000000 16 C 5.023504 5.028178 3.891136 2.589680 1.476576 17 C 5.729972 5.714267 4.985017 3.826620 2.448591 18 C 6.294977 5.848143 5.306483 4.375992 2.812398 19 C 5.793004 4.945961 4.520627 3.905255 2.441833 20 C 4.866041 3.897337 3.187855 2.689581 1.467407 21 C 5.470625 4.786115 2.599128 1.467242 1.586395 22 C 6.606542 6.172161 3.887693 2.619524 2.679759 23 C 8.505419 8.404804 6.089220 4.792681 4.887778 24 C 8.791907 8.376168 6.050647 4.834762 4.713239 25 C 10.189390 9.647160 7.336220 6.189877 5.938315 26 C 11.280065 10.865386 8.500003 7.333255 7.179536 27 C 12.569753 12.058155 9.710940 8.584686 8.345134 28 C 12.873100 12.166511 9.906595 8.852500 8.463542 29 C 11.938606 11.099668 8.935333 7.939740 7.448318 30 C 10.575428 9.796389 7.606649 6.570277 6.119181 31 C 14.268197 13.502966 11.268628 10.247577 9.817580 32 H 1.080240 3.137377 4.463146 4.870844 5.412790 33 H 3.151287 1.079552 2.875823 4.062032 4.425323 34 H 5.110860 5.455485 4.160086 2.758308 2.217691 35 H 7.347051 6.895387 6.352689 5.385865 3.812645 36 H 5.942568 4.881512 2.756788 2.175434 2.211869 37 H 9.280281 9.329270 7.031053 5.733538 5.866028 38 H 11.216818 10.978811 8.584267 7.387190 7.378838 39 H 13.423966 12.994242 10.615634 9.476130 9.294976 40 H 12.359807 11.379309 9.330348 8.420095 7.827112 41 H 9.896453 8.990621 6.912689 5.949635 5.389568 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904359 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639112 3.741090 4.073771 3.658354 2.644543 22 C 3.098235 4.146141 4.664307 4.598904 3.857678 23 C 4.748983 5.607443 6.339033 6.638836 6.124103 24 C 4.809749 5.543455 5.970025 6.148282 5.720232 25 C 6.041451 6.588737 6.822925 7.024700 6.759726 26 C 7.159075 7.707328 8.050817 8.348232 8.088517 27 C 8.344834 8.780611 8.989557 9.289133 9.132425 28 C 8.572139 8.888400 8.870320 9.091324 9.043675 29 C 7.673771 7.948203 7.781341 7.900363 7.884817 30 C 6.367204 6.747411 6.681062 6.777047 6.655210 31 C 9.927094 10.166353 10.062712 10.287594 10.315196 32 H 5.548459 6.176947 6.868102 6.524749 5.706278 33 H 5.513174 6.114080 6.002621 4.920006 3.921005 34 H 1.082050 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394927 4.392599 3.714910 2.709145 37 H 5.579778 6.383583 7.202163 7.607333 7.135661 38 H 7.262931 7.902161 8.425153 8.775531 8.434714 39 H 9.230578 9.676661 9.956442 10.306277 10.140987 40 H 8.130957 8.300629 7.946823 7.990665 8.072733 41 H 5.774426 6.114065 5.892844 5.864523 5.764110 42 H 4.309026 5.251014 5.278468 4.281193 2.974662 43 H 4.676383 5.872926 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028429 2.508350 1.400610 27 C 7.279624 5.973844 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492808 5.521958 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295731 7.319564 9.048612 9.454142 10.879506 33 H 5.003230 6.456388 8.792684 8.603413 9.779694 34 H 2.953769 3.063584 4.300271 4.664188 5.988427 35 H 4.922227 5.323824 6.752787 6.298424 6.962144 36 H 1.085130 2.130201 4.480235 3.914001 4.953064 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288247 4.840335 2.737476 2.738094 2.162735 39 H 8.220311 6.865142 5.070786 4.653168 3.404471 40 H 6.953875 6.157737 5.889766 4.632817 3.404746 41 H 4.484847 3.744491 4.035267 2.679132 2.147664 42 H 2.758844 4.154228 6.486012 6.219162 7.372833 43 H 3.082747 4.119792 6.095440 6.159427 7.451203 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228268 13.598814 12.713562 11.341174 33 H 11.051027 12.175638 12.169944 11.034681 9.786583 34 H 6.961546 8.220315 8.621822 7.868390 6.543137 35 H 8.143680 8.961593 8.749779 7.670121 6.702792 36 H 6.254986 7.325195 7.327627 6.258550 4.970892 37 H 2.922601 4.252581 5.282387 5.303576 4.304195 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613332 9.735864 9.783593 8.717148 7.449097 43 H 8.517894 9.746552 10.031506 9.150128 7.832277 31 32 33 34 35 31 C 0.000000 32 H 15.006328 0.000000 33 H 13.458696 4.166948 0.000000 34 H 10.008286 5.504260 6.080776 0.000000 35 H 9.851751 7.882521 6.997036 4.191178 0.000000 36 H 8.645750 6.865466 4.864494 3.963295 5.177163 37 H 6.622018 9.745328 9.771025 5.005285 7.556374 38 H 4.582952 11.781795 11.257481 6.905996 8.587844 39 H 2.675669 14.045801 13.147910 9.025635 9.915809 40 H 2.676301 13.175503 11.220919 8.449565 7.757438 41 H 4.595917 10.706305 8.914809 6.106082 5.944866 42 H 11.092418 5.195672 2.573301 4.785175 6.271876 43 H 11.396420 4.810912 3.530604 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591380 2.279768 0.000000 39 H 8.313968 4.705981 2.453819 0.000000 40 H 6.590347 6.321167 4.956552 4.303159 0.000000 41 H 4.194420 4.776258 4.296245 4.955347 2.475365 42 H 2.491821 7.491426 8.824360 10.690010 8.997330 43 H 3.227434 6.971387 8.518667 10.596875 9.608790 41 42 43 41 H 0.000000 42 H 6.657363 0.000000 43 H 7.234759 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258418 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526062387 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184588350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000004 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2424 2008. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2930 1786. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 2 cycles NFock= 2 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 0.000001329 -0.000000248 -0.000000128 2 9 -0.000000270 -0.000001667 0.000000032 3 9 -0.000001267 0.000001132 0.000000111 4 8 0.000001067 0.000000592 -0.000000101 5 1 0.000001209 0.000000790 -0.000000117 6 7 0.000000117 0.000001976 -0.000000056 7 7 0.000000747 0.000001579 -0.000000037 8 7 0.000000258 0.000001702 -0.000000055 9 7 0.000000073 -0.000000159 0.000000013 10 7 -0.000000982 -0.000001988 0.000000035 11 6 0.000000692 0.000001644 -0.000000069 12 6 -0.000000154 0.000002066 0.000000082 13 6 0.000000267 0.000001668 -0.000000062 14 6 0.000000481 0.000001029 -0.000000040 15 6 -0.000000312 0.000000159 0.000000010 16 6 0.000000020 -0.000000480 -0.000000019 17 6 -0.000000458 -0.000000993 0.000000078 18 6 -0.000001329 -0.000000888 0.000000163 19 6 -0.000001472 -0.000000114 0.000000148 20 6 -0.000000902 0.000000422 0.000000011 21 6 -0.000000035 0.000000552 0.000000048 22 6 0.000000422 0.000000085 -0.000000056 23 6 0.000001180 -0.000000716 -0.000000082 24 6 0.000000472 -0.000000565 -0.000000041 25 6 0.000000177 -0.000000883 -0.000000009 26 6 0.000000633 -0.000001204 -0.000000075 27 6 0.000000303 -0.000001640 -0.000000082 28 6 -0.000000409 -0.000001472 -0.000000039 29 6 -0.000000829 -0.000001030 -0.000000002 30 6 -0.000000589 -0.000000830 0.000000049 31 6 -0.000000841 -0.000001605 0.000000296 32 1 0.000001045 0.000001455 -0.000000103 33 1 -0.000000682 0.000002375 0.000000044 34 1 0.000000604 -0.000000624 -0.000000042 35 1 -0.000001639 -0.000001343 0.000000141 36 1 -0.000000410 0.000000925 0.000000021 37 1 0.000001647 -0.000001058 -0.000000146 38 1 0.000001203 -0.000001272 -0.000000116 39 1 0.000000652 -0.000001768 -0.000000049 40 1 -0.000001470 -0.000001016 0.000000173 41 1 -0.000000920 -0.000000538 0.000000115 42 1 -0.000000302 0.000001905 0.000000027 43 1 0.000000674 0.000002048 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000053 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 Trust test= 0.00D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.03661586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00001 -0.00001 2.98042 R22 2.77269 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 -0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.682087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726236 5.241573 7.313078 2 9 0 -1.081867 8.017163 3.886829 3 9 0 3.941636 9.708343 4.064292 4 8 0 3.113917 5.632917 4.849589 5 1 0 3.282479 5.418429 3.910392 6 7 0 5.207494 7.486103 0.927573 7 7 0 4.350347 6.048730 2.434531 8 7 0 4.957713 7.084152 3.062224 9 7 0 2.066871 7.504844 8.473769 10 7 0 -0.539456 9.410682 15.374399 11 6 0 4.524242 6.338788 1.157627 12 6 0 5.457700 7.928337 2.149273 13 6 0 4.960708 7.154531 4.513457 14 6 0 3.562370 6.916850 5.053812 15 6 0 2.449996 8.030565 4.955205 16 6 0 1.092091 7.559601 4.616732 17 6 0 0.152583 8.435556 4.211249 18 6 0 0.395039 9.854179 4.354232 19 6 0 1.684712 10.264429 4.333328 20 6 0 2.693043 9.394710 4.472167 21 6 0 3.118940 7.538283 6.306805 22 6 0 2.337671 6.872039 7.368982 23 6 0 1.066142 5.465784 8.879131 24 6 0 1.345595 6.720385 9.345926 25 6 0 0.942364 7.281875 10.649963 26 6 0 0.409090 6.470531 11.659441 27 6 0 0.024233 7.012891 12.874889 28 6 0 0.175049 8.386305 13.099525 29 6 0 0.713339 9.206743 12.102130 30 6 0 1.092587 8.653103 10.889397 31 6 0 -0.220013 8.952807 14.357642 32 1 0 4.145246 5.699430 0.373725 33 1 0 5.983147 8.833376 2.414302 34 1 0 0.855989 6.507962 4.712352 35 1 0 -0.443598 10.491699 4.629352 36 1 0 3.764643 8.310653 6.711798 37 1 0 0.507924 4.673850 9.356459 38 1 0 0.300631 5.402585 11.506626 39 1 0 -0.386370 6.377470 13.651119 40 1 0 0.830797 10.269908 12.278308 41 1 0 1.509816 9.282262 10.112456 42 1 0 5.360170 8.120815 4.807216 43 1 0 5.603752 6.364760 4.909700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227669 0.000000 3 F 5.951020 5.303505 0.000000 4 O 2.854398 4.920990 4.232128 0.000000 5 H 3.745857 5.079517 4.342987 0.978013 0.000000 6 N 7.611291 6.971032 4.047191 4.816593 4.108304 7 N 5.598008 5.957588 4.026901 2.744843 1.927638 8 N 5.648655 6.166604 2.987127 2.949634 2.510066 9 N 2.566249 5.587221 5.273863 4.211306 5.162872 10 N 9.354128 11.584488 12.169112 11.763939 12.726694 11 C 6.849985 6.457085 4.487987 4.014705 3.157016 12 C 6.914290 6.767047 3.022279 4.248997 3.759357 13 C 4.686054 6.135920 2.786074 2.416388 2.488813 14 C 3.358903 4.913397 2.985870 1.375246 1.905522 15 C 3.723154 3.689941 2.415295 2.490114 2.933926 16 C 3.611880 2.338421 3.611397 2.802520 3.143459 17 C 4.722209 1.343193 3.999813 4.126956 4.357732 18 C 5.639414 2.402987 3.561416 5.045466 5.311326 19 C 5.840353 3.592148 2.339940 4.874429 5.120103 20 C 5.123869 4.060813 1.350449 3.804033 4.058797 21 C 2.868290 4.871590 3.227205 2.398734 3.203642 22 C 1.742239 5.012977 4.640937 2.912958 3.868784 23 C 1.714210 6.003878 7.032101 4.523110 5.440842 24 C 2.542488 6.113587 6.600225 4.952434 5.915374 25 C 3.988996 7.097756 7.632459 6.409294 7.373628 26 C 4.704900 8.064026 8.980456 7.375078 8.331330 27 C 6.080142 9.111380 10.011899 8.709531 9.670610 28 C 6.765980 9.305368 9.877772 9.180389 10.144190 29 C 6.299488 8.492881 8.676424 8.434119 9.383836 30 C 4.982982 7.359934 7.470787 7.048871 7.997829 31 C 8.196770 10.547803 11.128487 10.608480 11.571704 32 H 7.363142 6.710923 5.452809 4.593628 3.651210 33 H 7.417570 7.262848 2.766912 4.940247 4.603668 34 H 3.020736 2.591228 4.492620 2.425444 2.778143 35 H 6.282866 2.661214 4.490347 6.025960 6.335506 36 H 3.733081 5.617406 2.999025 3.325889 4.055283 37 H 2.445813 6.604698 8.071154 5.293666 6.157289 38 H 4.432168 8.173654 9.337280 7.230752 8.160542 39 H 6.776734 9.925405 11.033294 9.501226 10.452845 40 H 7.123165 8.896632 8.801291 9.049873 9.978458 41 H 4.920419 6.861175 6.532655 6.602169 7.519119 42 H 5.270186 6.508280 2.254866 3.352176 3.524768 43 H 4.698181 6.962341 3.828431 2.595859 2.698604 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173673 6.618680 6.149697 0.000000 10 N 15.666595 14.235627 13.682882 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401109 12 C 1.323149 2.200119 1.340192 7.188624 14.596821 13 C 3.609627 2.432544 1.452942 4.917427 12.381522 14 C 4.478429 2.869699 2.437498 3.778672 11.382385 15 C 4.911421 3.727306 3.281421 3.578192 10.927083 16 C 5.527372 4.202495 4.193517 3.978685 11.037022 17 C 6.102140 5.145376 5.122092 4.764431 11.227008 18 C 6.364707 5.814736 5.491842 5.028417 11.068606 19 C 5.632784 5.336962 4.737342 4.990451 11.295178 20 C 4.746514 4.253728 3.529213 4.469508 11.371366 21 C 5.770695 4.327775 3.756944 2.409087 9.955450 22 C 7.078468 5.392357 5.045570 1.301664 8.877458 23 C 9.190199 7.256631 7.183303 2.307281 7.767153 24 C 9.293506 7.566177 7.257041 1.377053 6.865391 25 C 10.618752 8.979327 8.586961 2.459685 5.389611 26 C 11.799536 10.040438 9.745699 3.737185 4.831681 27 C 13.031826 11.342220 10.983292 4.876910 3.509230 28 C 13.201980 11.689289 11.194503 5.074799 2.595171 29 C 12.166707 10.801081 10.209800 4.230072 3.509819 30 C 10.841231 9.427647 8.869354 2.846575 4.832466 31 C 14.559389 13.095131 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147447 33 H 2.151080 3.228110 2.128638 7.336167 14.520390 34 H 5.849522 4.196415 4.458593 4.075324 11.137876 35 H 7.394026 6.894862 6.575822 5.477527 10.799714 36 H 6.018219 4.873844 4.030770 2.576102 9.735296 37 H 10.051908 8.035397 8.076360 3.350222 7.729824 38 H 11.846295 9.955933 9.788973 4.091127 5.632961 39 H 13.943062 12.180164 11.882059 5.839034 3.491919 40 H 12.479753 11.274109 10.588517 4.862919 3.493085 41 H 10.062857 8.801982 8.150181 2.480891 5.648367 42 H 3.934184 3.308008 2.069213 4.966775 12.171060 43 H 4.155932 2.792376 2.085200 5.148971 12.511057 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481025 2.536758 0.000000 14 C 4.054579 3.612718 1.517836 0.000000 15 C 4.646096 4.114607 2.695599 1.577168 0.000000 16 C 5.023490 5.028207 3.891137 2.589681 1.476577 17 C 5.729961 5.714305 4.985020 3.826621 2.448591 18 C 6.294964 5.848183 5.306485 4.375990 2.812398 19 C 5.792985 4.945995 4.520627 3.905250 2.441831 20 C 4.866017 3.897360 3.187854 2.689577 1.467408 21 C 5.470621 4.786127 2.599130 1.467243 1.586395 22 C 6.606541 6.172172 3.887692 2.619524 2.679761 23 C 8.505423 8.404816 6.089222 4.792683 4.887775 24 C 8.791909 8.376179 6.050644 4.834763 4.713248 25 C 10.189391 9.647170 7.336212 6.189877 5.938329 26 C 11.280068 10.865402 8.500011 7.333261 7.179539 27 C 12.569755 12.058170 9.710943 8.584689 8.345141 28 C 12.873101 12.166518 9.906582 8.852499 8.463562 29 C 11.938605 11.099669 8.935305 7.939734 7.448349 30 C 10.575427 9.796391 7.606622 6.570271 6.119211 31 C 14.268198 13.502972 11.268614 10.247576 9.817601 32 H 1.080240 3.137377 4.463147 4.870839 5.412765 33 H 3.151286 1.079552 2.875822 4.062049 4.425364 34 H 5.110848 5.455509 4.160088 2.758311 2.217692 35 H 7.347039 6.895429 6.352689 5.385860 3.812643 36 H 5.942563 4.881520 2.756790 2.175435 2.211869 37 H 9.280285 9.329282 7.031056 5.733539 5.866023 38 H 11.216824 10.978836 8.584291 7.387201 7.378832 39 H 13.423969 12.994260 10.615646 9.476136 9.294977 40 H 12.359805 11.379303 9.330309 8.420085 7.827151 41 H 9.896452 8.990617 6.912647 5.949625 5.389612 42 H 4.146553 2.666688 1.086080 2.177712 2.915332 43 H 3.904366 3.175856 1.092818 2.119625 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783454 2.388954 1.353513 0.000000 20 C 2.439584 2.728001 2.346453 1.338813 0.000000 21 C 2.639114 3.741087 4.073763 3.658346 2.644542 22 C 3.098240 4.146140 4.664300 4.598898 3.857680 23 C 4.748978 5.607429 6.339014 6.638821 6.124099 24 C 4.809764 5.543465 5.970027 6.148283 5.720241 25 C 6.041475 6.588761 6.822941 7.024712 6.759741 26 C 7.159073 7.707314 8.050798 8.348222 8.088521 27 C 8.344842 8.780611 8.989550 9.289131 9.132434 28 C 8.572175 8.888441 8.870355 9.091349 9.043698 29 C 7.673833 7.948282 7.781414 7.900414 7.884852 30 C 6.367266 6.747488 6.681133 6.777095 6.655244 31 C 9.927134 10.166400 10.062752 10.287624 10.315221 32 H 5.548432 6.176919 6.868073 6.524715 5.706243 33 H 5.513223 6.114144 6.002692 4.920073 3.921057 34 H 1.082050 2.112227 3.396747 3.865422 3.430126 35 H 3.309940 2.181276 1.088777 2.160784 3.326651 36 H 3.477919 4.394921 4.392587 3.714899 2.709142 37 H 5.579770 6.383564 7.202140 7.607316 7.135655 38 H 7.262904 7.902111 8.425101 8.775500 8.434708 39 H 9.230570 9.676638 9.956415 10.306263 10.140989 40 H 8.131039 8.300739 7.946930 7.990738 8.072779 41 H 5.774517 6.114184 5.892958 5.864602 5.764159 42 H 4.309031 5.251020 5.278472 4.281197 2.974665 43 H 4.676383 5.872927 6.294066 5.558641 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093775 4.721088 3.028425 2.508350 1.400610 27 C 7.279628 5.973847 4.409672 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492801 5.521955 4.950452 3.765420 2.422056 30 C 5.133135 4.137118 3.768405 2.486306 1.400057 31 C 8.829806 7.727401 6.620243 5.705448 4.229660 32 H 6.295723 7.319560 9.048613 9.454141 10.879505 33 H 5.003252 6.456407 8.792703 8.603432 9.779711 34 H 2.953775 3.063595 4.300272 4.664209 5.988457 35 H 4.922215 5.323812 6.752760 6.298420 6.962156 36 H 1.085130 2.130200 4.480237 3.913998 4.953058 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288259 4.840343 2.737468 2.738096 2.162736 39 H 8.220318 6.865147 5.070782 4.653168 3.404471 40 H 6.953864 6.157732 5.889771 4.632818 3.404746 41 H 4.484832 3.744485 4.035275 2.679132 2.147664 42 H 2.758845 4.154225 6.486013 6.219157 7.372823 43 H 3.082750 4.119791 6.095444 6.159421 7.451190 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435220 2.454173 3.720412 32 H 11.913053 13.228267 13.598814 12.713564 11.341176 33 H 11.051052 12.175661 12.169958 11.034686 9.786588 34 H 6.961549 8.220328 8.621863 7.868455 6.543202 35 H 8.143650 8.961578 8.749814 7.670204 6.702870 36 H 6.254995 7.325200 7.327617 6.258524 4.970864 37 H 2.922594 4.252578 5.282393 5.303586 4.304205 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735866 9.783576 8.717113 7.449062 43 H 8.517904 9.746555 10.031485 9.150084 7.832234 31 32 33 34 35 31 C 0.000000 32 H 15.006328 0.000000 33 H 13.458709 4.166948 0.000000 34 H 10.008330 5.504236 6.080816 0.000000 35 H 9.851793 7.882493 6.997109 4.191179 0.000000 36 H 8.645738 6.865458 4.864511 3.963299 5.177146 37 H 6.622024 9.745329 9.771043 5.005282 7.556343 38 H 4.582951 11.781793 11.257516 6.905971 8.587774 39 H 2.675670 14.045798 13.147938 9.025632 9.915767 40 H 2.676302 13.175505 11.220916 8.449648 7.757565 41 H 4.595917 10.706309 8.914806 6.106173 5.944998 42 H 11.092398 5.195671 2.573301 4.785179 6.271878 43 H 11.396395 4.810923 3.530583 4.754019 7.326709 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591404 2.279746 0.000000 39 H 8.313981 4.705973 2.453818 0.000000 40 H 6.590309 6.321180 4.956552 4.303159 0.000000 41 H 4.194371 4.776272 4.296246 4.955347 2.475364 42 H 2.491822 7.491427 8.824387 10.690023 8.997279 43 H 3.227440 6.971392 8.518702 10.596891 9.608728 41 42 43 41 H 0.000000 42 H 6.657309 0.000000 43 H 7.234694 1.775828 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258413 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8523124018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181650066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000044 -0.000042 0.000027 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1328 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3133 1140. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001253 -0.000000373 -0.000000145 2 9 -0.000000155 -0.000001639 0.000000037 3 9 -0.000000963 0.000001183 0.000000024 4 8 0.000001204 0.000000821 -0.000000138 5 1 0.000001234 0.000000768 -0.000000109 6 7 0.000000053 0.000002077 0.000000152 7 7 0.000001130 0.000001268 -0.000000220 8 7 0.000000305 0.000001951 0.000000144 9 7 0.000000025 -0.000000108 -0.000000078 10 7 -0.000001057 -0.000001876 0.000000203 11 6 0.000000475 0.000001550 -0.000000081 12 6 -0.000000245 0.000002153 -0.000000189 13 6 0.000000226 0.000001814 -0.000000079 14 6 -0.000000004 0.000000307 -0.000000004 15 6 -0.000000130 0.000000612 -0.000000063 16 6 0.000000019 -0.000000507 0.000000087 17 6 -0.000000602 -0.000001035 0.000000015 18 6 -0.000001236 -0.000000852 0.000000082 19 6 -0.000001627 0.000000065 0.000000025 20 6 -0.000001275 0.000000175 0.000000408 21 6 0.000000359 0.000000624 -0.000000130 22 6 0.000000271 0.000000121 0.000000088 23 6 0.000001265 -0.000000794 -0.000000200 24 6 0.000000513 -0.000000529 -0.000000050 25 6 0.000000152 -0.000000891 -0.000000015 26 6 0.000000614 -0.000001272 -0.000000042 27 6 0.000000330 -0.000001341 0.000000088 28 6 -0.000000470 -0.000001372 0.000000126 29 6 -0.000000974 -0.000001114 0.000000197 30 6 -0.000000579 -0.000000759 0.000000097 31 6 -0.000000629 -0.000001945 -0.000000261 32 1 0.000001078 0.000001432 -0.000000085 33 1 -0.000000719 0.000002361 0.000000105 34 1 0.000000625 -0.000000588 -0.000000077 35 1 -0.000001606 -0.000001393 0.000000155 36 1 -0.000000402 0.000000864 0.000000087 37 1 0.000001640 -0.000001025 -0.000000139 38 1 0.000001264 -0.000001269 -0.000000099 39 1 0.000000715 -0.000001766 -0.000000083 40 1 -0.000001508 -0.000001061 0.000000125 41 1 -0.000000952 -0.000000539 0.000000057 42 1 -0.000000326 0.000001885 0.000000020 43 1 0.000000705 0.000002021 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000069 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.32D-11 DEPred=-3.68D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.03268421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54297 0.45703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 -0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58417 0.00000 -0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 -0.00000 0.00000 -0.00000 2.64677 R38 2.64572 0.00000 -0.00000 0.00000 0.00000 2.64572 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 -0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55422 -0.00000 -0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 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-0.00000 0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.385996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726240 5.241568 7.313080 2 9 0 -1.081859 8.017183 3.886831 3 9 0 3.941653 9.708344 4.064315 4 8 0 3.113912 5.632916 4.849584 5 1 0 3.282480 5.418427 3.910388 6 7 0 5.207466 7.486106 0.927569 7 7 0 4.350359 6.048714 2.434530 8 7 0 4.957710 7.084146 3.062221 9 7 0 2.066874 7.504840 8.473769 10 7 0 -0.539468 9.410685 15.374391 11 6 0 4.524237 6.338778 1.157626 12 6 0 5.457674 7.928342 2.149268 13 6 0 4.960710 7.154523 4.513454 14 6 0 3.562371 6.916846 5.053812 15 6 0 2.450002 8.030570 4.955212 16 6 0 1.092095 7.559612 4.616738 17 6 0 0.152592 8.435571 4.211253 18 6 0 0.395055 9.854192 4.354235 19 6 0 1.684730 10.264440 4.333336 20 6 0 2.693055 9.394714 4.472180 21 6 0 3.118948 7.538277 6.306808 22 6 0 2.337675 6.872034 7.368983 23 6 0 1.066145 5.465780 8.879132 24 6 0 1.345597 6.720382 9.345926 25 6 0 0.942364 7.281873 10.649961 26 6 0 0.409109 6.470526 11.659448 27 6 0 0.024249 7.012887 12.874895 28 6 0 0.175042 8.386306 13.099520 29 6 0 0.713312 9.206746 12.102117 30 6 0 1.092564 8.653105 10.889386 31 6 0 -0.220023 8.952808 14.357636 32 1 0 4.145246 5.699414 0.373725 33 1 0 5.983107 8.833390 2.414295 34 1 0 0.855989 6.507974 4.712359 35 1 0 -0.443581 10.491717 4.629348 36 1 0 3.764656 8.310641 6.711802 37 1 0 0.507924 4.673848 9.356460 38 1 0 0.300671 5.402577 11.506640 39 1 0 -0.386337 6.377464 13.651131 40 1 0 0.830752 10.269915 12.278288 41 1 0 1.509777 9.282266 10.112439 42 1 0 5.360176 8.120805 4.807214 43 1 0 5.603751 6.364749 4.909694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227680 0.000000 3 F 5.951018 5.303508 0.000000 4 O 2.854400 4.920987 4.232129 0.000000 5 H 3.745861 5.079522 4.342994 0.978013 0.000000 6 N 7.611283 6.971003 4.047197 4.816584 4.108294 7 N 5.598011 5.957603 4.026926 2.744845 1.927637 8 N 5.648654 6.166598 2.987136 2.949631 2.510061 9 N 2.566249 5.587219 5.273852 4.211307 5.162874 10 N 9.354128 11.584475 12.169095 11.763940 12.726695 11 C 6.849984 6.457082 4.488008 4.014700 3.157010 12 C 6.914283 6.767016 3.022273 4.248989 3.759347 13 C 4.686054 6.135916 2.786073 2.416388 2.488810 14 C 3.358903 4.913396 2.985870 1.375245 1.905523 15 C 3.723158 3.689940 2.415294 2.490115 2.933934 16 C 3.611887 2.338421 3.611399 2.802519 3.143468 17 C 4.722220 1.343193 3.999815 4.126954 4.357738 18 C 5.639426 2.402986 3.561416 5.045465 5.311331 19 C 5.840363 3.592150 2.339940 4.874431 5.120111 20 C 5.123872 4.060813 1.350450 3.804034 4.058804 21 C 2.868291 4.871592 3.227198 2.398734 3.203644 22 C 1.742239 5.012980 4.640930 2.912959 3.868787 23 C 1.714210 6.003886 7.032095 4.523112 5.440845 24 C 2.542488 6.113587 6.600216 4.952435 5.915376 25 C 3.988996 7.097752 7.632446 6.409295 7.373630 26 C 4.704900 8.064038 8.980444 7.375080 8.331332 27 C 6.080142 9.111387 10.011886 8.709532 9.670613 28 C 6.765980 9.305359 9.877757 9.180390 10.144192 29 C 6.299488 8.492857 8.676408 8.434120 9.383838 30 C 4.982981 7.359911 7.470772 7.048872 7.997830 31 C 8.196769 10.547792 11.128470 10.608481 11.571706 32 H 7.363142 6.710931 5.452836 4.593624 3.651206 33 H 7.417560 7.262802 2.766884 4.940237 4.603657 34 H 3.020740 2.591228 4.492622 2.425443 2.778152 35 H 6.282882 2.661211 4.490347 6.025961 6.335512 36 H 3.733080 5.617409 2.999015 3.325888 4.055283 37 H 2.445813 6.604706 8.071149 5.293668 6.157293 38 H 4.432169 8.173680 9.337269 7.230753 8.160545 39 H 6.776735 9.925421 11.033282 9.501228 10.452848 40 H 7.123164 8.896596 8.801274 9.049874 9.978459 41 H 4.920418 6.861137 6.532638 6.602170 7.519120 42 H 5.270186 6.508275 2.254858 3.352176 3.524764 43 H 4.698179 6.962339 3.828428 2.595861 2.698599 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173665 6.618687 6.149697 0.000000 10 N 15.666586 14.235633 13.682883 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401108 12 C 1.323149 2.200119 1.340192 7.188616 14.596813 13 C 3.609627 2.432543 1.452941 4.917429 12.381526 14 C 4.478423 2.869706 2.437497 3.778671 11.382384 15 C 4.911411 3.727324 3.281422 3.578187 10.927074 16 C 5.527355 4.202514 4.193515 3.978678 11.037009 17 C 6.102115 5.145393 5.122087 4.764429 11.226997 18 C 6.364682 5.814754 5.491837 5.028419 11.068599 19 C 5.632767 5.336983 4.737341 4.990452 11.295169 20 C 4.746505 4.253750 3.529217 4.469501 11.371353 21 C 5.770688 4.327783 3.756943 2.409087 9.955450 22 C 7.078460 5.392363 5.045570 1.301664 8.877458 23 C 9.190191 7.256636 7.183303 2.307281 7.767153 24 C 9.293498 7.566183 7.257040 1.377053 6.865391 25 C 10.618744 8.979333 8.586961 2.459685 5.389610 26 C 11.799528 10.040442 9.745697 3.737183 4.831680 27 C 13.031818 11.342225 10.983291 4.876909 3.509230 28 C 13.201972 11.689295 11.194504 5.074799 2.595171 29 C 12.166699 10.801089 10.209803 4.230074 3.509818 30 C 10.841223 9.427655 8.869358 2.846576 4.832466 31 C 14.559381 13.095137 12.565318 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147447 33 H 2.151080 3.228111 2.128638 7.336154 14.520377 34 H 5.849507 4.196432 4.458592 4.075315 11.137861 35 H 7.393998 6.894880 6.575817 5.477535 10.799711 36 H 6.018215 4.873850 4.030770 2.576103 9.735298 37 H 10.051900 8.035401 8.076359 3.350222 7.729822 38 H 11.846286 9.955935 9.788969 4.091124 5.632962 39 H 13.943054 12.180168 11.882056 5.839032 3.491919 40 H 12.479745 11.274118 10.588522 4.862921 3.493084 41 H 10.062849 8.801991 8.150187 2.480894 5.648366 42 H 3.934184 3.308008 2.069213 4.966777 12.171065 43 H 4.155936 2.792366 2.085200 5.148975 12.511065 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612710 1.517837 0.000000 15 C 4.646103 4.114592 2.695600 1.577170 0.000000 16 C 5.023494 5.028185 3.891136 2.589680 1.476576 17 C 5.729961 5.714277 4.985018 3.826620 2.448591 18 C 6.294965 5.848153 5.306483 4.375991 2.812398 19 C 5.792992 4.945970 4.520627 3.905254 2.441833 20 C 4.866029 3.897343 3.187854 2.689579 1.467407 21 C 5.470622 4.786119 2.599129 1.467242 1.586395 22 C 6.606541 6.172164 3.887693 2.619524 2.679760 23 C 8.505421 8.404809 6.089223 4.792683 4.887776 24 C 8.791908 8.376171 6.050645 4.834763 4.713244 25 C 10.189391 9.647162 7.336215 6.189877 5.938324 26 C 11.280067 10.865393 8.500009 7.333259 7.179538 27 C 12.569754 12.058161 9.710942 8.584688 8.345138 28 C 12.873101 12.166510 9.906586 8.852499 8.463554 29 C 11.938605 11.099663 8.935313 7.939735 7.448338 30 C 10.575427 9.796384 7.606630 6.570272 6.119200 31 C 14.268197 13.502964 11.268618 10.247575 9.817593 32 H 1.080240 3.137377 4.463146 4.870841 5.412777 33 H 3.151287 1.079552 2.875823 4.062038 4.425337 34 H 5.110851 5.455491 4.160087 2.758309 2.217691 35 H 7.347038 6.895398 6.352689 5.385864 3.812645 36 H 5.942565 4.881514 2.756789 2.175435 2.211868 37 H 9.280283 9.329275 7.031057 5.733539 5.866024 38 H 11.216822 10.978825 8.584284 7.387198 7.378834 39 H 13.423968 12.994251 10.615643 9.476134 9.294976 40 H 12.359805 11.379298 9.330320 8.420087 7.827137 41 H 9.896452 8.990611 6.912659 5.949627 5.389597 42 H 4.146554 2.666688 1.086079 2.177712 2.915331 43 H 3.904362 3.175865 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639114 3.741090 4.073769 3.658351 2.644542 22 C 3.098239 4.146143 4.664306 4.598903 3.857678 23 C 4.748979 5.607436 6.339023 6.638828 6.124099 24 C 4.809760 5.543465 5.970032 6.148286 5.720236 25 C 6.041468 6.588758 6.822942 7.024711 6.759734 26 C 7.159074 7.707323 8.050810 8.348228 8.088517 27 C 8.344840 8.780615 8.989558 9.289134 9.132428 28 C 8.572165 8.888433 8.870350 9.091344 9.043687 29 C 7.673815 7.948262 7.781398 7.900400 7.884837 30 C 6.367248 6.747469 6.681117 6.777083 6.655231 31 C 9.927122 10.166390 10.062746 10.287616 10.315210 32 H 5.548443 6.176929 6.868083 6.524731 5.706262 33 H 5.513190 6.114100 6.002644 4.920028 3.921023 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394924 4.392594 3.714906 2.709142 37 H 5.579772 6.383572 7.202150 7.607323 7.135655 38 H 7.262913 7.902131 8.425123 8.775513 8.434708 39 H 9.230574 9.676650 9.956429 10.306270 10.140986 40 H 8.131014 8.300709 7.946903 7.990717 8.072761 41 H 5.774489 6.114151 5.892929 5.864580 5.764140 42 H 4.309029 5.251016 5.278470 4.281195 2.974664 43 H 4.676383 5.872926 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721087 3.028427 2.508350 1.400610 27 C 7.279627 5.973846 4.409672 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492803 5.521956 4.950450 3.765419 2.422056 30 C 5.133137 4.137119 3.768403 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705448 4.229660 32 H 6.295726 7.319562 9.048612 9.454142 10.879506 33 H 5.003237 6.456394 8.792692 8.603419 9.779698 34 H 2.953772 3.063591 4.300271 4.664202 5.988447 35 H 4.922224 5.323823 6.752775 6.298431 6.962163 36 H 1.085130 2.130200 4.480236 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288256 4.840341 2.737471 2.738095 2.162735 39 H 8.220316 6.865145 5.070784 4.653168 3.404471 40 H 6.953867 6.157734 5.889770 4.632817 3.404746 41 H 4.484836 3.744487 4.035272 2.679132 2.147664 42 H 2.758845 4.154227 6.486014 6.219159 7.372826 43 H 3.082749 4.119793 6.095445 6.159424 7.451196 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598815 12.713565 11.341176 33 H 11.051038 12.175647 12.169944 11.034674 9.786577 34 H 6.961548 8.220324 8.621850 7.868434 6.543181 35 H 8.143670 8.961594 8.749815 7.670191 6.702858 36 H 6.254992 7.325198 7.327619 6.258531 4.970872 37 H 2.922596 4.252579 5.282391 5.303582 4.304202 38 H 1.084262 2.131109 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735865 9.783581 8.717123 7.449072 43 H 8.517903 9.746556 10.031492 9.150098 7.832247 31 32 33 34 35 31 C 0.000000 32 H 15.006329 0.000000 33 H 13.458696 4.166948 0.000000 34 H 10.008316 5.504246 6.080789 0.000000 35 H 9.851792 7.882501 6.997059 4.191179 0.000000 36 H 8.645740 6.865462 4.864500 3.963297 5.177158 37 H 6.622022 9.745328 9.771032 5.005282 7.556358 38 H 4.582951 11.781794 11.257500 6.905979 8.587805 39 H 2.675670 14.045800 13.147923 9.025633 9.915791 40 H 2.676301 13.175506 11.220906 8.449622 7.757538 41 H 4.595917 10.706309 8.914796 6.106144 5.944969 42 H 11.092403 5.195672 2.573302 4.785177 6.271878 43 H 11.396403 4.810917 3.530597 4.754019 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591396 2.279753 0.000000 39 H 8.313976 4.705976 2.453818 0.000000 40 H 6.590319 6.321176 4.956552 4.303159 0.000000 41 H 4.194385 4.776268 4.296246 4.955347 2.475364 42 H 2.491822 7.491428 8.824379 10.690019 8.997294 43 H 3.227438 6.971393 8.518693 10.596888 9.608747 41 42 43 41 H 0.000000 42 H 6.657324 0.000000 43 H 7.234713 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258414 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8524316368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8182842385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000018 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1890 64. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001292 -0.000000303 -0.000000116 2 9 -0.000000213 -0.000001663 0.000000035 3 9 -0.000000978 0.000001224 0.000000047 4 8 0.000001133 0.000000725 -0.000000131 5 1 0.000001236 0.000000744 -0.000000112 6 7 0.000000087 0.000002042 0.000000061 7 7 0.000000631 0.000001383 -0.000000127 8 7 0.000000422 0.000001786 0.000000019 9 7 0.000000035 -0.000000132 -0.000000018 10 7 -0.000001004 -0.000001975 0.000000089 11 6 0.000000845 0.000001637 -0.000000017 12 6 -0.000000281 0.000002137 -0.000000221 13 6 0.000000193 0.000001725 0.000000084 14 6 0.000000190 0.000000684 -0.000000030 15 6 -0.000000090 0.000000296 0.000000203 16 6 -0.000000029 -0.000000487 -0.000000000 17 6 -0.000000519 -0.000001048 -0.000000032 18 6 -0.000001095 -0.000000625 0.000000129 19 6 -0.000001645 -0.000000403 0.000000152 20 6 -0.000001348 0.000000556 0.000000057 21 6 0.000000141 0.000000595 -0.000000105 22 6 0.000000362 0.000000119 -0.000000017 23 6 0.000001226 -0.000000694 -0.000000108 24 6 0.000000461 -0.000000609 -0.000000035 25 6 0.000000178 -0.000000889 -0.000000013 26 6 0.000000648 -0.000001227 -0.000000108 27 6 0.000000315 -0.000001521 -0.000000023 28 6 -0.000000428 -0.000001456 0.000000022 29 6 -0.000000882 -0.000001042 0.000000098 30 6 -0.000000585 -0.000000861 0.000000037 31 6 -0.000000779 -0.000001665 0.000000136 32 1 0.000001049 0.000001461 -0.000000079 33 1 -0.000000717 0.000002342 0.000000081 34 1 0.000000605 -0.000000643 -0.000000067 35 1 -0.000001618 -0.000001378 0.000000179 36 1 -0.000000384 0.000000895 0.000000066 37 1 0.000001646 -0.000001048 -0.000000147 38 1 0.000001209 -0.000001272 -0.000000116 39 1 0.000000661 -0.000001776 -0.000000060 40 1 -0.000001470 -0.000001034 0.000000156 41 1 -0.000000922 -0.000000533 0.000000091 42 1 -0.000000289 0.000001914 0.000000018 43 1 0.000000709 0.000002016 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000044 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -2.32D-11 DEPred=-2.39D-11 R= 9.72D-01 Trust test= 9.72D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.83635275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77269 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 -0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 -0.00000 0.00000 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3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.333734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726210 5.241583 7.313069 2 9 0 -1.081865 8.017140 3.886787 3 9 0 3.941626 9.708351 4.064299 4 8 0 3.113922 5.632920 4.849593 5 1 0 3.282496 5.418427 3.910399 6 7 0 5.207492 7.486107 0.927582 7 7 0 4.350378 6.048719 2.434543 8 7 0 4.957719 7.084157 3.062234 9 7 0 2.066864 7.504846 8.473770 10 7 0 -0.539417 9.410674 15.374419 11 6 0 4.524266 6.338777 1.157639 12 6 0 5.457687 7.928350 2.149280 13 6 0 4.960707 7.154543 4.513466 14 6 0 3.562367 6.916856 5.053814 15 6 0 2.449987 8.030565 4.955199 16 6 0 1.092088 7.559592 4.616713 17 6 0 0.152579 8.435541 4.211219 18 6 0 0.395025 9.854166 4.354202 19 6 0 1.684696 10.264424 4.333310 20 6 0 2.693030 9.394711 4.472161 21 6 0 3.118926 7.538290 6.306803 22 6 0 2.337656 6.872045 7.368979 23 6 0 1.066121 5.465792 8.879124 24 6 0 1.345584 6.720389 9.345925 25 6 0 0.942363 7.281876 10.649966 26 6 0 0.409064 6.470535 11.659435 27 6 0 0.024217 7.012893 12.874887 28 6 0 0.175069 8.386302 13.099537 29 6 0 0.713383 9.206735 12.102152 30 6 0 1.092621 8.653097 10.889415 31 6 0 -0.219983 8.952801 14.357659 32 1 0 4.145285 5.699407 0.373739 33 1 0 5.983114 8.833402 2.414307 34 1 0 0.855992 6.507952 4.712332 35 1 0 -0.443619 10.491682 4.629312 36 1 0 3.764623 8.310664 6.711797 37 1 0 0.507899 4.673859 9.356451 38 1 0 0.300577 5.402594 11.506608 39 1 0 -0.386405 6.377476 13.651108 40 1 0 0.830869 10.269896 12.278342 41 1 0 1.509869 9.282253 10.112482 42 1 0 5.360162 8.120830 4.807224 43 1 0 5.603753 6.364777 4.909716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227658 0.000000 3 F 5.951016 5.303505 0.000000 4 O 2.854401 4.920988 4.232129 0.000000 5 H 3.745860 5.079519 4.342993 0.978013 0.000000 6 N 7.611285 6.971005 4.047194 4.816587 4.108298 7 N 5.598012 5.957597 4.026921 2.744845 1.927638 8 N 5.648658 6.166597 2.987135 2.949632 2.510063 9 N 2.566249 5.587249 5.273859 4.211306 5.162873 10 N 9.354129 11.584553 12.169107 11.763940 12.726697 11 C 6.849984 6.457078 4.488003 4.014702 3.157012 12 C 6.914287 6.767020 3.022274 4.248991 3.759350 13 C 4.686061 6.135917 2.786075 2.416388 2.488811 14 C 3.358905 4.913396 2.985870 1.375246 1.905523 15 C 3.723148 3.689941 2.415295 2.490114 2.933930 16 C 3.611871 2.338421 3.611398 2.802519 3.143463 17 C 4.722199 1.343193 3.999814 4.126956 4.357735 18 C 5.639403 2.402987 3.561416 5.045466 5.311330 19 C 5.840344 3.592148 2.339940 4.874430 5.120108 20 C 5.123863 4.060812 1.350449 3.804034 4.058803 21 C 2.868291 4.871593 3.227201 2.398734 3.203643 22 C 1.742239 5.012986 4.640933 2.912958 3.868786 23 C 1.714210 6.003887 7.032096 4.523112 5.440845 24 C 2.542488 6.113613 6.600221 4.952435 5.915376 25 C 3.988996 7.097796 7.632455 6.409294 7.373631 26 C 4.704900 8.064050 8.980452 7.375080 8.331332 27 C 6.080143 9.111415 10.011895 8.709532 9.670613 28 C 6.765981 9.305425 9.877768 9.180390 10.144193 29 C 6.299489 8.492955 8.676419 8.434119 9.383839 30 C 4.982982 7.360002 7.470783 7.048871 7.997832 31 C 8.196770 10.547865 11.128481 10.608480 11.571707 32 H 7.363140 6.710923 5.452829 4.593626 3.651208 33 H 7.417565 7.262810 2.766891 4.940240 4.603660 34 H 3.020729 2.591228 4.492620 2.425442 2.778144 35 H 6.282853 2.661214 4.490347 6.025959 6.335509 36 H 3.733084 5.617409 2.999017 3.325888 4.055283 37 H 2.445813 6.604703 8.071150 5.293668 6.157292 38 H 4.432169 8.173657 9.337277 7.230755 8.160544 39 H 6.776735 9.925429 11.033290 9.501228 10.452848 40 H 7.123166 8.896721 8.801286 9.049872 9.978461 41 H 4.920420 6.861259 6.532650 6.602168 7.519122 42 H 5.270193 6.508277 2.254862 3.352176 3.524766 43 H 4.698192 6.962340 3.828431 2.595860 2.698601 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173668 6.618685 6.149695 0.000000 10 N 15.666589 14.235632 13.682876 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401113 12 C 1.323149 2.200119 1.340192 7.188617 14.596809 13 C 3.609627 2.432543 1.452941 4.917422 12.381510 14 C 4.478424 2.869705 2.437497 3.778671 11.382382 15 C 4.911412 3.727319 3.281421 3.578199 10.927094 16 C 5.527354 4.202506 4.193513 3.978702 11.037053 17 C 6.102118 5.145388 5.122088 4.764454 11.227056 18 C 6.364689 5.814751 5.491840 5.028437 11.068651 19 C 5.632773 5.336980 4.737343 4.990463 11.295204 20 C 4.746507 4.253745 3.529217 4.469512 11.371376 21 C 5.770689 4.327781 3.756944 2.409086 9.955448 22 C 7.078462 5.392362 5.045570 1.301664 8.877458 23 C 9.190194 7.256636 7.183304 2.307281 7.767155 24 C 9.293501 7.566183 7.257040 1.377053 6.865391 25 C 10.618747 8.979332 8.586959 2.459685 5.389611 26 C 11.799532 10.040443 9.745700 3.737186 4.831681 27 C 13.031822 11.342225 10.983292 4.876911 3.509230 28 C 13.201975 11.689294 11.194498 5.074798 2.595171 29 C 12.166701 10.801086 10.209792 4.230070 3.509819 30 C 10.841225 9.427652 8.869348 2.846572 4.832466 31 C 14.559384 13.095136 12.565312 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147456 33 H 2.151080 3.228111 2.128638 7.336155 14.520370 34 H 5.849502 4.196421 4.458588 4.075343 11.137911 35 H 7.394007 6.894877 6.575820 5.477551 10.799772 36 H 6.018216 4.873849 4.030771 2.576096 9.735285 37 H 10.051903 8.035402 8.076361 3.350222 7.729827 38 H 11.846292 9.955939 9.788978 4.091130 5.632961 39 H 13.943058 12.180169 11.882059 5.839035 3.491920 40 H 12.479746 11.274114 10.588506 4.862915 3.493084 41 H 10.062850 8.801987 8.150172 2.480886 5.648366 42 H 3.934184 3.308009 2.069213 4.966770 12.171045 43 H 4.155935 2.792368 2.085200 5.148963 12.511036 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481025 2.536759 0.000000 14 C 4.054579 3.612711 1.517836 0.000000 15 C 4.646100 4.114594 2.695600 1.577169 0.000000 16 C 5.023488 5.028187 3.891136 2.589681 1.476577 17 C 5.729959 5.714281 4.985019 3.826621 2.448591 18 C 6.294967 5.848161 5.306485 4.375991 2.812398 19 C 5.792992 4.945978 4.520627 3.905251 2.441831 20 C 4.866027 3.897348 3.187855 2.689578 1.467408 21 C 5.470622 4.786121 2.599130 1.467242 1.586395 22 C 6.606541 6.172166 3.887693 2.619525 2.679762 23 C 8.505423 8.404812 6.089224 4.792685 4.887775 24 C 8.791910 8.376173 6.050641 4.834763 4.713252 25 C 10.189394 9.647163 7.336207 6.189876 5.938337 26 C 11.280070 10.865398 8.500011 7.333262 7.179543 27 C 12.569757 12.058164 9.710940 8.584690 8.345147 28 C 12.873104 12.166508 9.906573 8.852498 8.463572 29 C 11.938609 11.099656 8.935290 7.939730 7.448363 30 C 10.575431 9.796378 7.606608 6.570267 6.119225 31 C 14.268201 13.502961 11.268603 10.247573 9.817613 32 H 1.080240 3.137377 4.463146 4.870840 5.412773 33 H 3.151286 1.079552 2.875823 4.062040 4.425344 34 H 5.110841 5.455489 4.160086 2.758310 2.217692 35 H 7.347041 6.895407 6.352689 5.385861 3.812643 36 H 5.942565 4.881516 2.756791 2.175435 2.211868 37 H 9.280284 9.329278 7.031059 5.733541 5.866021 38 H 11.216825 10.978835 8.584298 7.387206 7.378832 39 H 13.423970 12.994256 10.615646 9.476138 9.294981 40 H 12.359810 11.379287 9.330288 8.420080 7.827168 41 H 9.896457 8.990601 6.912627 5.949619 5.389630 42 H 4.146553 2.666688 1.086080 2.177712 2.915332 43 H 3.904363 3.175863 1.092818 2.119626 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412442 1.446278 0.000000 19 C 2.783454 2.388954 1.353513 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639116 3.741090 4.073766 3.658346 2.644541 22 C 3.098247 4.146147 4.664305 4.598900 3.857679 23 C 4.748982 5.607434 6.339015 6.638820 6.124097 24 C 4.809779 5.543485 5.970044 6.148292 5.720243 25 C 6.041497 6.588791 6.822968 7.024727 6.759747 26 C 7.159085 7.707331 8.050812 8.348229 8.088523 27 C 8.344859 8.780635 8.989572 9.289143 9.132438 28 C 8.572204 8.888483 8.870394 9.091372 9.043707 29 C 7.673871 7.948338 7.781468 7.900447 7.884865 30 C 6.367303 6.747542 6.681184 6.777126 6.655257 31 C 9.927164 10.166445 10.062795 10.287649 10.315231 32 H 5.548435 6.176924 6.868082 6.524729 5.706258 33 H 5.513196 6.114109 6.002657 4.920041 3.921031 34 H 1.082049 2.112227 3.396747 3.865422 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477920 4.394923 4.392589 3.714899 2.709140 37 H 5.579772 6.383567 7.202139 7.607313 7.135651 38 H 7.262905 7.902112 8.425100 8.775498 8.434706 39 H 9.230582 9.676655 9.956429 10.306269 10.140991 40 H 8.131084 8.300808 7.946998 7.990780 8.072796 41 H 5.774563 6.114251 5.893025 5.864644 5.764177 42 H 4.309030 5.251018 5.278472 4.281196 2.974665 43 H 4.676383 5.872926 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093777 4.721090 3.028425 2.508351 1.400610 27 C 7.279629 5.973848 4.409672 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492797 5.521954 4.950453 3.765420 2.422057 30 C 5.133132 4.137116 3.768407 2.486306 1.400057 31 C 8.829804 7.727400 6.620245 5.705448 4.229660 32 H 6.295725 7.319562 9.048614 9.454145 10.879511 33 H 5.003241 6.456397 8.792695 8.603421 9.779698 34 H 2.953778 3.063604 4.300281 4.664227 5.988482 35 H 4.922217 5.323818 6.752761 6.298439 6.962189 36 H 1.085130 2.130199 4.480236 3.913994 4.953052 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288264 4.840346 2.737467 2.738097 2.162736 39 H 8.220320 6.865148 5.070782 4.653169 3.404471 40 H 6.953858 6.157730 5.889774 4.632817 3.404746 41 H 4.484826 3.744482 4.035277 2.679132 2.147664 42 H 2.758846 4.154226 6.486015 6.219154 7.372817 43 H 3.082750 4.119791 6.095447 6.159416 7.451180 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435220 2.454173 3.720412 32 H 11.913057 13.228271 13.598822 12.713575 11.341186 33 H 11.051044 12.175650 12.169940 11.034663 9.786567 34 H 6.961565 8.220348 8.621895 7.868495 6.543241 35 H 8.143667 8.961604 8.749863 7.670273 6.702933 36 H 6.254995 7.325198 7.327608 6.258509 4.970849 37 H 2.922593 4.252578 5.282395 5.303590 4.304209 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735863 9.783564 8.717094 7.449045 43 H 8.517903 9.746549 10.031468 9.150059 7.832210 31 32 33 34 35 31 C 0.000000 32 H 15.006337 0.000000 33 H 13.458690 4.166948 0.000000 34 H 10.008364 5.504233 6.080791 0.000000 35 H 9.851847 7.882502 6.997073 4.191179 0.000000 36 H 8.645728 6.865461 4.864503 3.963302 5.177149 37 H 6.622027 9.745329 9.771036 5.005288 7.556341 38 H 4.582951 11.781794 11.257514 6.905975 8.587772 39 H 2.675670 14.045801 13.147930 9.025647 9.915784 40 H 2.676301 13.175518 11.220888 8.449695 7.757652 41 H 4.595917 10.706322 8.914780 6.106220 5.945081 42 H 11.092385 5.195671 2.573302 4.785178 6.271878 43 H 11.396376 4.810918 3.530594 4.754018 7.326709 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591411 2.279740 0.000000 39 H 8.313981 4.705972 2.453817 0.000000 40 H 6.590289 6.321185 4.956552 4.303159 0.000000 41 H 4.194348 4.776277 4.296246 4.955347 2.475364 42 H 2.491823 7.491430 8.824396 10.690024 8.997254 43 H 3.227441 6.971397 8.518712 10.596891 9.608694 41 42 43 41 H 0.000000 42 H 6.657284 0.000000 43 H 7.234661 1.775828 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258404 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8517091785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8175617985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000013 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3452 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2704 1724. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001293 -0.000000319 -0.000000143 2 9 -0.000000155 -0.000001636 0.000000042 3 9 -0.000001271 0.000001163 0.000000139 4 8 0.000001211 0.000000803 -0.000000218 5 1 0.000001233 0.000000755 -0.000000044 6 7 0.000000100 0.000002078 -0.000000152 7 7 0.000001022 0.000001575 -0.000000080 8 7 0.000000270 0.000001713 0.000000113 9 7 -0.000000009 -0.000000116 -0.000000085 10 7 -0.000001043 -0.000001914 0.000000152 11 6 0.000000596 0.000001531 0.000000026 12 6 -0.000000332 0.000002032 0.000000028 13 6 0.000000356 0.000001840 -0.000000177 14 6 -0.000000028 0.000000190 0.000000002 15 6 -0.000000061 0.000000877 -0.000000106 16 6 -0.000000037 -0.000000416 0.000000050 17 6 -0.000000594 -0.000001176 0.000000063 18 6 -0.000001371 -0.000000954 0.000000120 19 6 -0.000001273 0.000000061 0.000000085 20 6 -0.000001078 0.000000146 0.000000142 21 6 0.000000295 0.000000629 -0.000000022 22 6 0.000000316 0.000000088 0.000000064 23 6 0.000001296 -0.000000741 -0.000000170 24 6 0.000000466 -0.000000568 -0.000000023 25 6 0.000000177 -0.000000845 -0.000000015 26 6 0.000000642 -0.000001239 -0.000000072 27 6 0.000000331 -0.000001395 0.000000070 28 6 -0.000000452 -0.000001481 0.000000029 29 6 -0.000000936 -0.000001078 0.000000107 30 6 -0.000000604 -0.000000827 0.000000073 31 6 -0.000000697 -0.000001806 -0.000000033 32 1 0.000001060 0.000001444 -0.000000120 33 1 -0.000000713 0.000002422 0.000000101 34 1 0.000000613 -0.000000630 -0.000000045 35 1 -0.000001672 -0.000001326 0.000000142 36 1 -0.000000397 0.000000858 0.000000083 37 1 0.000001618 -0.000001043 -0.000000136 38 1 0.000001272 -0.000001295 -0.000000099 39 1 0.000000729 -0.000001771 -0.000000068 40 1 -0.000001532 -0.000001039 0.000000127 41 1 -0.000000977 -0.000000532 0.000000069 42 1 -0.000000335 0.000001893 0.000000031 43 1 0.000000671 0.000002047 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000061 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 9.09D-12 DEPred=-1.33D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-7.02516610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33636 0.66364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 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=-2.631752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726226 5.241574 7.313075 2 9 0 -1.081860 8.017167 3.886810 3 9 0 3.941644 9.708348 4.064311 4 8 0 3.113915 5.632918 4.849587 5 1 0 3.282488 5.418426 3.910393 6 7 0 5.207473 7.486106 0.927574 7 7 0 4.350371 6.048711 2.434537 8 7 0 4.957714 7.084150 3.062227 9 7 0 2.066869 7.504843 8.473769 10 7 0 -0.539446 9.410679 15.374404 11 6 0 4.524251 6.338774 1.157632 12 6 0 5.457674 7.928347 2.149272 13 6 0 4.960708 7.154531 4.513459 14 6 0 3.562369 6.916850 5.053813 15 6 0 2.449996 8.030569 4.955207 16 6 0 1.092093 7.559606 4.616727 17 6 0 0.152588 8.435561 4.211237 18 6 0 0.395044 9.854183 4.354220 19 6 0 1.684717 10.264435 4.333325 20 6 0 2.693046 9.394714 4.472173 21 6 0 3.118939 7.538282 6.306806 22 6 0 2.337667 6.872039 7.368981 23 6 0 1.066134 5.465785 8.879128 24 6 0 1.345591 6.720385 9.345925 25 6 0 0.942363 7.281874 10.649963 26 6 0 0.409092 6.470529 11.659443 27 6 0 0.024237 7.012889 12.874892 28 6 0 0.175053 8.386303 13.099528 29 6 0 0.713341 9.206741 12.102132 30 6 0 1.092586 8.653102 10.889398 31 6 0 -0.220005 8.952804 14.357646 32 1 0 4.145267 5.699405 0.373733 33 1 0 5.983100 8.833399 2.414298 34 1 0 0.855990 6.507967 4.712347 35 1 0 -0.443596 10.491704 4.629331 36 1 0 3.764643 8.310650 6.711801 37 1 0 0.507913 4.673853 9.356456 38 1 0 0.300634 5.402583 11.506628 39 1 0 -0.386363 6.377468 13.651122 40 1 0 0.830799 10.269907 12.278310 41 1 0 1.509813 9.282261 10.112456 42 1 0 5.360170 8.120815 4.807218 43 1 0 5.603752 6.364761 4.909704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227672 0.000000 3 F 5.951017 5.303507 0.000000 4 O 2.854401 4.920987 4.232130 0.000000 5 H 3.745861 5.079523 4.342996 0.978013 0.000000 6 N 7.611282 6.970998 4.047197 4.816583 4.108293 7 N 5.598012 5.957605 4.026930 2.744845 1.927637 8 N 5.648655 6.166596 2.987138 2.949631 2.510060 9 N 2.566249 5.587233 5.273854 4.211307 5.162874 10 N 9.354128 11.584511 12.169098 11.763940 12.726697 11 C 6.849983 6.457081 4.488012 4.014699 3.157009 12 C 6.914283 6.767010 3.022272 4.248988 3.759346 13 C 4.686057 6.135916 2.786074 2.416388 2.488809 14 C 3.358904 4.913396 2.985871 1.375245 1.905523 15 C 3.723154 3.689941 2.415295 2.490115 2.933935 16 C 3.611881 2.338421 3.611399 2.802519 3.143468 17 C 4.722212 1.343193 3.999815 4.126955 4.357739 18 C 5.639417 2.402986 3.561416 5.045466 5.311333 19 C 5.840356 3.592149 2.339940 4.874431 5.120112 20 C 5.123869 4.060812 1.350450 3.804034 4.058806 21 C 2.868291 4.871593 3.227199 2.398734 3.203644 22 C 1.742240 5.012983 4.640931 2.912959 3.868787 23 C 1.714210 6.003888 7.032095 4.523112 5.440846 24 C 2.542488 6.113600 6.600217 4.952435 5.915377 25 C 3.988996 7.097773 7.632448 6.409295 7.373631 26 C 4.704900 8.064047 8.980447 7.375080 8.331333 27 C 6.080143 9.111402 10.011889 8.709532 9.670613 28 C 6.765981 9.305389 9.877760 9.180390 10.144193 29 C 6.299488 8.492900 8.676411 8.434120 9.383839 30 C 4.982982 7.359950 7.470775 7.048872 7.997832 31 C 8.196770 10.547826 11.128473 10.608481 11.571707 32 H 7.363140 6.710931 5.452840 4.593623 3.651205 33 H 7.417560 7.262794 2.766880 4.940236 4.603655 34 H 3.020736 2.591228 4.492621 2.425442 2.778151 35 H 6.282871 2.661212 4.490347 6.025960 6.335513 36 H 3.733081 5.617410 2.999015 3.325888 4.055283 37 H 2.445813 6.604707 8.071149 5.293668 6.157293 38 H 4.432169 8.173675 9.337271 7.230754 8.160545 39 H 6.776735 9.925428 11.033284 9.501228 10.452849 40 H 7.123165 8.896650 8.801277 9.049873 9.978461 41 H 4.920418 6.861188 6.532642 6.602169 7.519121 42 H 5.270189 6.508275 2.254859 3.352176 3.524764 43 H 4.698185 6.962339 3.828429 2.595861 2.698599 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173665 6.618688 6.149696 0.000000 10 N 15.666586 14.235634 13.682880 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401111 12 C 1.323149 2.200119 1.340192 7.188615 14.596810 13 C 3.609627 2.432543 1.452941 4.917426 12.381519 14 C 4.478422 2.869707 2.437497 3.778671 11.382383 15 C 4.911410 3.727327 3.281422 3.578191 10.927082 16 C 5.527351 4.202516 4.193514 3.978688 11.037028 17 C 6.102112 5.145396 5.122087 4.764440 11.227023 18 C 6.364681 5.814758 5.491838 5.028428 11.068623 19 C 5.632767 5.336987 4.737343 4.990457 11.295185 20 C 4.746505 4.253754 3.529218 4.469506 11.371362 21 C 5.770687 4.327784 3.756944 2.409087 9.955449 22 C 7.078460 5.392364 5.045570 1.301664 8.877458 23 C 9.190190 7.256636 7.183303 2.307281 7.767154 24 C 9.293498 7.566184 7.257040 1.377053 6.865391 25 C 10.618744 8.979334 8.586960 2.459685 5.389611 26 C 11.799528 10.040443 9.745698 3.737185 4.831681 27 C 13.031818 11.342226 10.983291 4.876910 3.509230 28 C 13.201972 11.689296 11.194501 5.074799 2.595171 29 C 12.166698 10.801090 10.209799 4.230072 3.509819 30 C 10.841222 9.427655 8.869354 2.846575 4.832466 31 C 14.559381 13.095138 12.565316 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147452 33 H 2.151080 3.228111 2.128638 7.336151 14.520371 34 H 5.849501 4.196431 4.458590 4.075326 11.137882 35 H 7.393998 6.894884 6.575819 5.477543 10.799740 36 H 6.018215 4.873852 4.030771 2.576100 9.735293 37 H 10.051899 8.035402 8.076360 3.350222 7.729824 38 H 11.846287 9.955937 9.788972 4.091126 5.632961 39 H 13.943054 12.180169 11.882057 5.839033 3.491919 40 H 12.479745 11.274118 10.588516 4.862919 3.493084 41 H 10.062848 8.801992 8.150181 2.480891 5.648366 42 H 3.934185 3.308009 2.069213 4.966775 12.171057 43 H 4.155936 2.792365 2.085200 5.148969 12.511052 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612709 1.517837 0.000000 15 C 4.646104 4.114589 2.695600 1.577170 0.000000 16 C 5.023493 5.028181 3.891136 2.589680 1.476577 17 C 5.729962 5.714272 4.985018 3.826621 2.448591 18 C 6.294969 5.848150 5.306484 4.375992 2.812398 19 C 5.792996 4.945968 4.520627 3.905253 2.441832 20 C 4.866032 3.897342 3.187855 2.689579 1.467408 21 C 5.470623 4.786118 2.599129 1.467242 1.586395 22 C 6.606541 6.172163 3.887693 2.619524 2.679761 23 C 8.505421 8.404808 6.089223 4.792683 4.887775 24 C 8.791909 8.376170 6.050644 4.834763 4.713248 25 C 10.189392 9.647161 7.336211 6.189876 5.938329 26 C 11.280068 10.865393 8.500009 7.333260 7.179540 27 C 12.569755 12.058160 9.710941 8.584689 8.345142 28 C 12.873103 12.166508 9.906580 8.852498 8.463561 29 C 11.938608 11.099658 8.935304 7.939733 7.448348 30 C 10.575429 9.796380 7.606621 6.570270 6.119210 31 C 14.268199 13.502961 11.268612 10.247574 9.817601 32 H 1.080240 3.137377 4.463146 4.870841 5.412779 33 H 3.151287 1.079552 2.875823 4.062036 4.425333 34 H 5.110848 5.455486 4.160086 2.758309 2.217691 35 H 7.347042 6.895395 6.352689 5.385863 3.812644 36 H 5.942566 4.881514 2.756790 2.175435 2.211868 37 H 9.280283 9.329275 7.031058 5.733540 5.866023 38 H 11.216822 10.978827 8.584289 7.387201 7.378833 39 H 13.423968 12.994251 10.615644 9.476136 9.294978 40 H 12.359809 11.379292 9.330307 8.420084 7.827149 41 H 9.896455 8.990606 6.912646 5.949624 5.389610 42 H 4.146554 2.666689 1.086080 2.177712 2.915331 43 H 3.904362 3.175866 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639114 3.741090 4.073769 3.658350 2.644542 22 C 3.098242 4.146145 4.664307 4.598902 3.857678 23 C 4.748981 5.607436 6.339022 6.638826 6.124098 24 C 4.809768 5.543475 5.970038 6.148289 5.720239 25 C 6.041480 6.588773 6.822955 7.024719 6.759739 26 C 7.159079 7.707329 8.050813 8.348230 8.088520 27 C 8.344849 8.780626 8.989567 9.289140 9.132432 28 C 8.572181 8.888456 8.870371 9.091357 9.043695 29 C 7.673838 7.948294 7.781429 7.900421 7.884848 30 C 6.367270 6.747500 6.681146 6.777101 6.655241 31 C 9.927140 10.166415 10.062769 10.287631 10.315218 32 H 5.548444 6.176931 6.868088 6.524736 5.706266 33 H 5.513184 6.114093 6.002638 4.920023 3.921018 34 H 1.082049 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160784 3.326651 36 H 3.477920 4.394925 4.392594 3.714904 2.709142 37 H 5.579772 6.383571 7.202147 7.607320 7.135654 38 H 7.262911 7.902126 8.425117 8.775509 8.434707 39 H 9.230578 9.676655 9.956432 10.306271 10.140988 40 H 8.131043 8.300751 7.946944 7.990744 8.072775 41 H 5.774519 6.114192 5.892970 5.864607 5.764154 42 H 4.309028 5.251016 5.278470 4.281195 2.974663 43 H 4.676383 5.872926 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093775 4.721088 3.028426 2.508350 1.400610 27 C 7.279627 5.973847 4.409672 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492801 5.521955 4.950451 3.765419 2.422056 30 C 5.133135 4.137118 3.768405 2.486305 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295727 7.319562 9.048613 9.454143 10.879509 33 H 5.003235 6.456392 8.792690 8.603417 9.779695 34 H 2.953774 3.063596 4.300275 4.664212 5.988462 35 H 4.922223 5.323822 6.752772 6.298437 6.962177 36 H 1.085130 2.130199 4.480236 3.913997 4.953056 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288259 4.840343 2.737469 2.738096 2.162736 39 H 8.220317 6.865146 5.070783 4.653169 3.404471 40 H 6.953863 6.157732 5.889771 4.632817 3.404746 41 H 4.484832 3.744485 4.035274 2.679132 2.147664 42 H 2.758845 4.154227 6.486014 6.219157 7.372822 43 H 3.082749 4.119792 6.095446 6.159421 7.451189 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913056 13.228270 13.598819 12.713571 11.341182 33 H 11.051037 12.175645 12.169940 11.034667 9.786570 34 H 6.961556 8.220335 8.621869 7.868459 6.543205 35 H 8.143672 8.961602 8.749839 7.670227 6.702891 36 H 6.254993 7.325197 7.327614 6.258522 4.970863 37 H 2.922595 4.252579 5.282393 5.303585 4.304205 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735864 9.783574 8.717111 7.449061 43 H 8.517902 9.746552 10.031481 9.150082 7.832232 31 32 33 34 35 31 C 0.000000 32 H 15.006334 0.000000 33 H 13.458690 4.166948 0.000000 34 H 10.008336 5.504243 6.080783 0.000000 35 H 9.851819 7.882507 6.997054 4.191179 0.000000 36 H 8.645735 6.865463 4.864498 3.963299 5.177157 37 H 6.622024 9.745328 9.771031 5.005285 7.556353 38 H 4.582951 11.781793 11.257503 6.905978 8.587796 39 H 2.675670 14.045801 13.147923 9.025640 9.915793 40 H 2.676301 13.175513 11.220895 8.449652 7.757587 41 H 4.595917 10.706316 8.914786 6.106174 5.945017 42 H 11.092396 5.195672 2.573302 4.785176 6.271878 43 H 11.396391 4.810916 3.530599 4.754019 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591402 2.279748 0.000000 39 H 8.313978 4.705974 2.453818 0.000000 40 H 6.590307 6.321179 4.956552 4.303159 0.000000 41 H 4.194370 4.776271 4.296246 4.955347 2.475364 42 H 2.491822 7.491429 8.824386 10.690021 8.997278 43 H 3.227438 6.971395 8.518700 10.596888 9.608725 41 42 43 41 H 0.000000 42 H 6.657308 0.000000 43 H 7.234692 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258409 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8520690324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8179216438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000012 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1701 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2925 1788. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001279 -0.000000244 -0.000000137 2 9 -0.000000305 -0.000001692 -0.000000006 3 9 -0.000001058 0.000001224 0.000000070 4 8 0.000001159 0.000000766 -0.000000114 5 1 0.000001237 0.000000738 -0.000000130 6 7 0.000000107 0.000002038 -0.000000050 7 7 0.000000808 0.000001474 -0.000000089 8 7 0.000000305 0.000001788 0.000000000 9 7 0.000000121 -0.000000158 -0.000000107 10 7 -0.000001024 -0.000001909 0.000000228 11 6 0.000000715 0.000001586 -0.000000024 12 6 -0.000000233 0.000002075 -0.000000021 13 6 0.000000213 0.000001735 0.000000000 14 6 0.000000173 0.000000676 0.000000006 15 6 -0.000000215 0.000000325 0.000000073 16 6 0.000000019 -0.000000434 0.000000022 17 6 -0.000000337 -0.000001033 0.000000051 18 6 -0.000001314 -0.000000810 0.000000127 19 6 -0.000001613 -0.000000098 0.000000102 20 6 -0.000001110 0.000000271 0.000000160 21 6 0.000000116 0.000000567 -0.000000037 22 6 0.000000375 0.000000143 -0.000000003 23 6 0.000001210 -0.000000774 -0.000000146 24 6 0.000000473 -0.000000572 -0.000000038 25 6 0.000000171 -0.000000872 -0.000000011 26 6 0.000000543 -0.000001250 -0.000000021 27 6 0.000000291 -0.000001251 0.000000017 28 6 -0.000000472 -0.000001374 0.000000193 29 6 -0.000000924 -0.000001204 0.000000319 30 6 -0.000000543 -0.000000768 0.000000097 31 6 -0.000000627 -0.000001917 -0.000000382 32 1 0.000001065 0.000001448 -0.000000102 33 1 -0.000000725 0.000002377 0.000000074 34 1 0.000000613 -0.000000584 -0.000000067 35 1 -0.000001600 -0.000001366 0.000000154 36 1 -0.000000409 0.000000882 0.000000045 37 1 0.000001617 -0.000001063 -0.000000135 38 1 0.000001161 -0.000001289 -0.000000153 39 1 0.000000640 -0.000001771 -0.000000123 40 1 -0.000001414 -0.000001074 0.000000138 41 1 -0.000000878 -0.000000539 0.000000082 42 1 -0.000000310 0.000001898 0.000000017 43 1 0.000000699 0.000002036 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000884 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 0.000000100 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 1.77D-11 DEPred=-2.63D-11 R=-6.74D-01 Trust test=-6.74D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.60584957D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32871 0.67129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.637455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726208 5.241583 7.313069 2 9 0 -1.081857 8.017144 3.886777 3 9 0 3.941637 9.708354 4.064320 4 8 0 3.113921 5.632920 4.849592 5 1 0 3.282501 5.418425 3.910400 6 7 0 5.207470 7.486111 0.927581 7 7 0 4.350390 6.048707 2.434547 8 7 0 4.957718 7.084155 3.062234 9 7 0 2.066865 7.504845 8.473771 10 7 0 -0.539415 9.410672 15.374420 11 6 0 4.524265 6.338769 1.157641 12 6 0 5.457665 7.928358 2.149278 13 6 0 4.960708 7.154541 4.513466 14 6 0 3.562368 6.916855 5.053817 15 6 0 2.449990 8.030568 4.955202 16 6 0 1.092091 7.559597 4.616715 17 6 0 0.152585 8.435545 4.211213 18 6 0 0.395033 9.854169 4.354191 19 6 0 1.684704 10.264429 4.333307 20 6 0 2.693036 9.394713 4.472168 21 6 0 3.118929 7.538288 6.306805 22 6 0 2.337657 6.872043 7.368980 23 6 0 1.066118 5.465792 8.879124 24 6 0 1.345583 6.720388 9.345925 25 6 0 0.942362 7.281876 10.649966 26 6 0 0.409067 6.470534 11.659437 27 6 0 0.024221 7.012891 12.874889 28 6 0 0.175068 8.386300 13.099538 29 6 0 0.713378 9.206735 12.102151 30 6 0 1.092616 8.653097 10.889414 31 6 0 -0.219982 8.952799 14.357660 32 1 0 4.145290 5.699393 0.373743 33 1 0 5.983078 8.833418 2.414302 34 1 0 0.855993 6.507957 4.712337 35 1 0 -0.443613 10.491687 4.629289 36 1 0 3.764627 8.310660 6.711801 37 1 0 0.507895 4.673860 9.356449 38 1 0 0.300584 5.402592 11.506611 39 1 0 -0.386397 6.377473 13.651112 40 1 0 0.830861 10.269896 12.278340 41 1 0 1.509860 9.282254 10.112479 42 1 0 5.360164 8.120827 4.807224 43 1 0 5.603754 6.364774 4.909715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227662 0.000000 3 F 5.951012 5.303508 0.000000 4 O 2.854402 4.920985 4.232130 0.000000 5 H 3.745861 5.079520 4.342999 0.978013 0.000000 6 N 7.611278 6.970974 4.047200 4.816579 4.108289 7 N 5.598014 5.957603 4.026942 2.744846 1.927637 8 N 5.648657 6.166588 2.987142 2.949630 2.510059 9 N 2.566249 5.587255 5.273848 4.211306 5.162875 10 N 9.354129 11.584563 12.169092 11.763940 12.726698 11 C 6.849980 6.457068 4.488021 4.014697 3.157007 12 C 6.914280 6.766989 3.022270 4.248984 3.759342 13 C 4.686062 6.135913 2.786073 2.416388 2.488808 14 C 3.358905 4.913395 2.985869 1.375245 1.905523 15 C 3.723149 3.689940 2.415294 2.490115 2.933936 16 C 3.611872 2.338421 3.611399 2.802518 3.143468 17 C 4.722203 1.343193 3.999816 4.126953 4.357738 18 C 5.639410 2.402986 3.561416 5.045465 5.311332 19 C 5.840350 3.592150 2.339940 4.874432 5.120114 20 C 5.123862 4.060812 1.350450 3.804034 4.058808 21 C 2.868291 4.871596 3.227193 2.398733 3.203644 22 C 1.742239 5.012991 4.640925 2.912959 3.868787 23 C 1.714210 6.003892 7.032089 4.523113 5.440846 24 C 2.542488 6.113620 6.600211 4.952435 5.915378 25 C 3.988996 7.097803 7.632443 6.409295 7.373632 26 C 4.704901 8.064062 8.980441 7.375080 8.331334 27 C 6.080143 9.111427 10.011883 8.709533 9.670614 28 C 6.765981 9.305434 9.877754 9.180390 10.144194 29 C 6.299489 8.492960 8.676405 8.434119 9.383841 30 C 4.982982 7.360006 7.470769 7.048872 7.997833 31 C 8.196770 10.547875 11.128467 10.608480 11.571708 32 H 7.363137 6.710920 5.452852 4.593622 3.651204 33 H 7.417556 7.262768 2.766867 4.940232 4.603651 34 H 3.020726 2.591227 4.492623 2.425441 2.778151 35 H 6.282865 2.661211 4.490347 6.025960 6.335513 36 H 3.733084 5.617413 2.999006 3.325888 4.055283 37 H 2.445813 6.604709 8.071143 5.293669 6.157294 38 H 4.432169 8.173671 9.337267 7.230755 8.160546 39 H 6.776735 9.925443 11.033278 9.501228 10.452849 40 H 7.123166 8.896725 8.801271 9.049872 9.978463 41 H 4.920420 6.861259 6.532636 6.602169 7.519124 42 H 5.270194 6.508273 2.254854 3.352176 3.524763 43 H 4.698195 6.962336 3.828427 2.595861 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618690 6.149694 0.000000 10 N 15.666582 14.235636 13.682875 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401112 12 C 1.323149 2.200119 1.340192 7.188609 14.596801 13 C 3.609627 2.432543 1.452941 4.917424 12.381510 14 C 4.478418 2.869710 2.437497 3.778670 11.382381 15 C 4.911401 3.727332 3.281421 3.578197 10.927091 16 C 5.527336 4.202518 4.193509 3.978701 11.037052 17 C 6.102091 5.145397 5.122080 4.764459 11.227063 18 C 6.364660 5.814760 5.491832 5.028447 11.068665 19 C 5.632753 5.336993 4.737340 4.990470 11.295211 20 C 4.746497 4.253761 3.529217 4.469510 11.371372 21 C 5.770683 4.327787 3.756943 2.409086 9.955448 22 C 7.078455 5.392366 5.045569 1.301664 8.877457 23 C 9.190186 7.256638 7.183303 2.307281 7.767155 24 C 9.293493 7.566186 7.257039 1.377053 6.865391 25 C 10.618740 8.979336 8.586958 2.459685 5.389611 26 C 11.799525 10.040446 9.745699 3.737186 4.831680 27 C 13.031814 11.342228 10.983291 4.876911 3.509230 28 C 13.201967 11.689298 11.194498 5.074798 2.595171 29 C 12.166693 10.801091 10.209793 4.230071 3.509818 30 C 10.841218 9.427658 8.869348 2.846573 4.832465 31 C 14.559376 13.095140 12.565311 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147457 33 H 2.151080 3.228111 2.128638 7.336143 14.520358 34 H 5.849488 4.196433 4.458586 4.075338 11.137905 35 H 7.393976 6.894885 6.575813 5.477569 10.799797 36 H 6.018212 4.873854 4.030771 2.576097 9.735285 37 H 10.051895 8.035404 8.076360 3.350222 7.729826 38 H 11.846285 9.955940 9.788976 4.091129 5.632961 39 H 13.943051 12.180172 11.882058 5.839035 3.491920 40 H 12.479739 11.274120 10.588507 4.862916 3.493084 41 H 10.062843 8.801994 8.150173 2.480887 5.648366 42 H 3.934185 3.308009 2.069213 4.966772 12.171046 43 H 4.155939 2.792360 2.085199 5.148965 12.511038 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612705 1.517837 0.000000 15 C 4.646103 4.114580 2.695600 1.577171 0.000000 16 C 5.023487 5.028167 3.891134 2.589680 1.476576 17 C 5.729952 5.714253 4.985015 3.826620 2.448590 18 C 6.294960 5.848131 5.306482 4.375992 2.812398 19 C 5.792993 4.945953 4.520627 3.905254 2.441833 20 C 4.866033 3.897331 3.187855 2.689579 1.467407 21 C 5.470622 4.786113 2.599130 1.467242 1.586396 22 C 6.606540 6.172159 3.887694 2.619524 2.679762 23 C 8.505419 8.404805 6.089225 4.792684 4.887774 24 C 8.791908 8.376165 6.050643 4.834763 4.713251 25 C 10.189392 9.647155 7.336208 6.189876 5.938335 26 C 11.280067 10.865391 8.500011 7.333262 7.179543 27 C 12.569755 12.058157 9.710941 8.584689 8.345146 28 C 12.873103 12.166501 9.906574 8.852497 8.463570 29 C 11.938609 11.099649 8.935293 7.939730 7.448360 30 C 10.575431 9.796371 7.606610 6.570267 6.119222 31 C 14.268200 13.502953 11.268604 10.247573 9.817610 32 H 1.080240 3.137377 4.463145 4.870841 5.412780 33 H 3.151287 1.079552 2.875824 4.062030 4.425320 34 H 5.110842 5.455474 4.160085 2.758309 2.217691 35 H 7.347032 6.895375 6.352689 5.385865 3.812645 36 H 5.942566 4.881511 2.756791 2.175434 2.211868 37 H 9.280281 9.329272 7.031060 5.733540 5.866021 38 H 11.216822 10.978828 8.584297 7.387204 7.378832 39 H 13.423968 12.994249 10.615646 9.476137 9.294981 40 H 12.359811 11.379280 9.330291 8.420080 7.827165 41 H 9.896457 8.990594 6.912631 5.949620 5.389626 42 H 4.146554 2.666689 1.086079 2.177712 2.915332 43 H 3.904360 3.175870 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639116 3.741093 4.073772 3.658353 2.644541 22 C 3.098246 4.146152 4.664313 4.598907 3.857678 23 C 4.748981 5.607439 6.339024 6.638827 6.124095 24 C 4.809778 5.543490 5.970054 6.148298 5.720241 25 C 6.041496 6.588797 6.822980 7.024734 6.759744 26 C 7.159086 7.707340 8.050826 8.348237 8.088521 27 C 8.344860 8.780645 8.989587 9.289152 9.132435 28 C 8.572203 8.888490 8.870407 9.091379 9.043703 29 C 7.673868 7.948342 7.781479 7.900452 7.884861 30 C 6.367299 6.747545 6.681193 6.777131 6.655253 31 C 9.927163 10.166452 10.062808 10.287656 10.315227 32 H 5.548440 6.176924 6.868082 6.524736 5.706270 33 H 5.513166 6.114069 6.002612 4.919999 3.921000 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394927 4.392597 3.714906 2.709139 37 H 5.579771 6.383571 7.202148 7.607319 7.135650 38 H 7.262907 7.902123 8.425116 8.775508 8.434705 39 H 9.230584 9.676666 9.956445 10.306279 10.140989 40 H 8.131080 8.300810 7.947006 7.990784 8.072791 41 H 5.774557 6.114251 5.893031 5.864646 5.764171 42 H 4.309028 5.251015 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721089 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409672 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492798 5.521954 4.950453 3.765420 2.422056 30 C 5.133132 4.137117 3.768406 2.486306 1.400057 31 C 8.829803 7.727400 6.620244 5.705448 4.229660 32 H 6.295727 7.319562 9.048611 9.454144 10.879511 33 H 5.003228 6.456386 8.792685 8.603409 9.779686 34 H 2.953775 3.063599 4.300276 4.664222 5.988476 35 H 4.922229 5.323833 6.752778 6.298458 6.962210 36 H 1.085130 2.130199 4.480236 3.913995 4.953052 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288263 4.840345 2.737467 2.738097 2.162736 39 H 8.220319 6.865148 5.070783 4.653169 3.404471 40 H 6.953859 6.157730 5.889773 4.632817 3.404746 41 H 4.484827 3.744483 4.035277 2.679132 2.147664 42 H 2.758846 4.154227 6.486016 6.219156 7.372818 43 H 3.082751 4.119793 6.095450 6.159419 7.451183 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913056 13.228271 13.598823 12.713576 11.341187 33 H 11.051033 12.175639 12.169928 11.034651 9.786555 34 H 6.961561 8.220345 8.621889 7.868487 6.543233 35 H 8.143691 8.961630 8.749888 7.670293 6.702952 36 H 6.254994 7.325197 7.327608 6.258510 4.970851 37 H 2.922593 4.252579 5.282395 5.303589 4.304208 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735863 9.783566 8.717097 7.449048 43 H 8.517904 9.746551 10.031470 9.150063 7.832215 31 32 33 34 35 31 C 0.000000 32 H 15.006338 0.000000 33 H 13.458677 4.166948 0.000000 34 H 10.008358 5.504239 6.080767 0.000000 35 H 9.851872 7.882499 6.997027 4.191179 0.000000 36 H 8.645728 6.865464 4.864493 3.963300 5.177163 37 H 6.622026 9.745326 9.771027 5.005284 7.556356 38 H 4.582951 11.781791 11.257504 6.905974 8.587798 39 H 2.675670 14.045800 13.147919 9.025644 9.915811 40 H 2.676301 13.175521 11.220875 8.449687 7.757670 41 H 4.595917 10.706324 8.914767 6.106210 5.945095 42 H 11.092386 5.195673 2.573302 4.785176 6.271879 43 H 11.396378 4.810913 3.530606 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591408 2.279742 0.000000 39 H 8.313980 4.705973 2.453817 0.000000 40 H 6.590292 6.321184 4.956552 4.303159 0.000000 41 H 4.194352 4.776276 4.296246 4.955347 2.475364 42 H 2.491824 7.491432 8.824395 10.690024 8.997258 43 H 3.227440 6.971400 8.518712 10.596891 9.608700 41 42 43 41 H 0.000000 42 H 6.657289 0.000000 43 H 7.234668 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258404 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8518337163 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8176863343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3270 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1768 1275. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001310 -0.000000305 -0.000000082 2 9 -0.000000202 -0.000001655 0.000000059 3 9 -0.000001236 0.000001194 0.000000126 4 8 0.000001159 0.000000755 -0.000000185 5 1 0.000001232 0.000000726 -0.000000074 6 7 0.000000098 0.000002125 -0.000000160 7 7 0.000000700 0.000001600 -0.000000020 8 7 0.000000353 0.000001638 -0.000000111 9 7 0.000000005 -0.000000115 -0.000000030 10 7 -0.000001027 -0.000001964 0.000000117 11 6 0.000000835 0.000001534 0.000000096 12 6 -0.000000308 0.000002065 0.000000053 13 6 0.000000296 0.000001766 -0.000000047 14 6 0.000000097 0.000000500 -0.000000024 15 6 -0.000000056 0.000000548 0.000000140 16 6 -0.000000020 -0.000000468 0.000000001 17 6 -0.000000549 -0.000001116 -0.000000036 18 6 -0.000001223 -0.000000712 0.000000133 19 6 -0.000001468 -0.000000316 0.000000172 20 6 -0.000001104 0.000000486 -0.000000065 21 6 0.000000170 0.000000627 -0.000000040 22 6 0.000000353 0.000000105 -0.000000031 23 6 0.000001257 -0.000000681 -0.000000109 24 6 0.000000438 -0.000000648 -0.000000014 25 6 0.000000200 -0.000000866 -0.000000021 26 6 0.000000680 -0.000001239 -0.000000097 27 6 0.000000349 -0.000001456 0.000000012 28 6 -0.000000458 -0.000001474 0.000000061 29 6 -0.000000928 -0.000001058 0.000000103 30 6 -0.000000618 -0.000000864 0.000000033 31 6 -0.000000736 -0.000001693 0.000000043 32 1 0.000001044 0.000001466 -0.000000114 33 1 -0.000000724 0.000002378 0.000000060 34 1 0.000000600 -0.000000664 -0.000000055 35 1 -0.000001637 -0.000001345 0.000000176 36 1 -0.000000378 0.000000882 0.000000078 37 1 0.000001634 -0.000001050 -0.000000146 38 1 0.000001248 -0.000001291 -0.000000108 39 1 0.000000705 -0.000001788 -0.000000059 40 1 -0.000001518 -0.000001027 0.000000128 41 1 -0.000000962 -0.000000522 0.000000073 42 1 -0.000000304 0.000001895 0.000000026 43 1 0.000000691 0.000002029 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000890 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 0.000000044 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -2.73D-12 DEPred=-4.64D-11 R= 5.88D-02 Trust test= 5.88D-02 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.91387367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73141 0.26859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 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0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 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=-5.521307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726212 5.241581 7.313070 2 9 0 -1.081859 8.017150 3.886787 3 9 0 3.941636 9.708353 4.064314 4 8 0 3.113919 5.632920 4.849590 5 1 0 3.282498 5.418425 3.910398 6 7 0 5.207474 7.486108 0.927579 7 7 0 4.350386 6.048708 2.434544 8 7 0 4.957717 7.084154 3.062232 9 7 0 2.066865 7.504845 8.473770 10 7 0 -0.539421 9.410674 15.374416 11 6 0 4.524264 6.338769 1.157639 12 6 0 5.457669 7.928354 2.149276 13 6 0 4.960708 7.154539 4.513464 14 6 0 3.562368 6.916854 5.053815 15 6 0 2.449991 8.030569 4.955203 16 6 0 1.092091 7.559599 4.616718 17 6 0 0.152585 8.435550 4.211220 18 6 0 0.395035 9.854173 4.354201 19 6 0 1.684706 10.264430 4.333313 20 6 0 2.693037 9.394714 4.472168 21 6 0 3.118931 7.538287 6.306805 22 6 0 2.337659 6.872043 7.368980 23 6 0 1.066122 5.465790 8.879125 24 6 0 1.345584 6.720387 9.345925 25 6 0 0.942362 7.281875 10.649965 26 6 0 0.409073 6.470533 11.659438 27 6 0 0.024225 7.012891 12.874890 28 6 0 0.175065 8.386301 13.099535 29 6 0 0.713369 9.206736 12.102146 30 6 0 1.092608 8.653099 10.889410 31 6 0 -0.219987 8.952800 14.357657 32 1 0 4.145288 5.699395 0.373740 33 1 0 5.983086 8.833412 2.414302 34 1 0 0.855992 6.507960 4.712338 35 1 0 -0.443609 10.491692 4.629306 36 1 0 3.764631 8.310657 6.711800 37 1 0 0.507899 4.673858 9.356451 38 1 0 0.300596 5.402590 11.506615 39 1 0 -0.386389 6.377472 13.651114 40 1 0 0.830846 10.269898 12.278332 41 1 0 1.509848 9.282256 10.112473 42 1 0 5.360164 8.120825 4.807222 43 1 0 5.603753 6.364772 4.909713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227664 0.000000 3 F 5.951015 5.303507 0.000000 4 O 2.854402 4.920985 4.232131 0.000000 5 H 3.745862 5.079522 4.342999 0.978013 0.000000 6 N 7.611280 6.970985 4.047199 4.816581 4.108291 7 N 5.598014 5.957605 4.026937 2.744846 1.927637 8 N 5.648657 6.166592 2.987141 2.949631 2.510059 9 N 2.566249 5.587247 5.273852 4.211307 5.162875 10 N 9.354129 11.584549 12.169097 11.763940 12.726698 11 C 6.849982 6.457076 4.488018 4.014698 3.157008 12 C 6.914282 6.766998 3.022270 4.248986 3.759344 13 C 4.686060 6.135914 2.786074 2.416388 2.488809 14 C 3.358905 4.913395 2.985871 1.375245 1.905523 15 C 3.723150 3.689941 2.415295 2.490115 2.933936 16 C 3.611874 2.338421 3.611399 2.802518 3.143469 17 C 4.722205 1.343193 3.999815 4.126954 4.357739 18 C 5.639410 2.402987 3.561416 5.045465 5.311334 19 C 5.840350 3.592149 2.339940 4.874431 5.120114 20 C 5.123865 4.060812 1.350450 3.804035 4.058808 21 C 2.868291 4.871595 3.227197 2.398734 3.203644 22 C 1.742239 5.012987 4.640929 2.912959 3.868788 23 C 1.714210 6.003890 7.032093 4.523113 5.440847 24 C 2.542488 6.113613 6.600215 4.952436 5.915378 25 C 3.988996 7.097794 7.632447 6.409295 7.373632 26 C 4.704900 8.064056 8.980445 7.375080 8.331334 27 C 6.080143 9.111419 10.011887 8.709533 9.670614 28 C 6.765981 9.305421 9.877759 9.180390 10.144194 29 C 6.299489 8.492943 8.676410 8.434120 9.383841 30 C 4.982982 7.359991 7.470774 7.048872 7.997833 31 C 8.196770 10.547861 11.128472 10.608481 11.571708 32 H 7.363139 6.710928 5.452848 4.593623 3.651205 33 H 7.417558 7.262778 2.766871 4.940233 4.603653 34 H 3.020730 2.591228 4.492622 2.425441 2.778151 35 H 6.282864 2.661212 4.490347 6.025960 6.335514 36 H 3.733083 5.617412 2.999012 3.325888 4.055283 37 H 2.445813 6.604707 8.071147 5.293669 6.157294 38 H 4.432169 8.173670 9.337271 7.230755 8.160546 39 H 6.776735 9.925437 11.033282 9.501228 10.452849 40 H 7.123165 8.896704 8.801276 9.049873 9.978463 41 H 4.920419 6.861239 6.532640 6.602169 7.519124 42 H 5.270193 6.508273 2.254857 3.352176 3.524764 43 H 4.698192 6.962337 3.828429 2.595861 2.698597 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173663 6.618689 6.149695 0.000000 10 N 15.666584 14.235635 13.682876 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401113 12 C 1.323149 2.200119 1.340192 7.188611 14.596804 13 C 3.609627 2.432543 1.452941 4.917424 12.381512 14 C 4.478420 2.869709 2.437497 3.778671 11.382382 15 C 4.911406 3.727331 3.281422 3.578195 10.927089 16 C 5.527343 4.202518 4.193512 3.978697 11.037046 17 C 6.102102 5.145398 5.122084 4.764453 11.227052 18 C 6.364672 5.814761 5.491836 5.028440 11.068651 19 C 5.632761 5.336992 4.737342 4.990465 11.295203 20 C 4.746502 4.253759 3.529218 4.469509 11.371370 21 C 5.770685 4.327786 3.756944 2.409086 9.955448 22 C 7.078458 5.392366 5.045570 1.301664 8.877457 23 C 9.190188 7.256638 7.183304 2.307281 7.767154 24 C 9.293496 7.566186 7.257040 1.377053 6.865391 25 C 10.618742 8.979336 8.586959 2.459685 5.389610 26 C 11.799527 10.040445 9.745699 3.737186 4.831680 27 C 13.031817 11.342228 10.983291 4.876910 3.509229 28 C 13.201970 11.689298 11.194499 5.074798 2.595171 29 C 12.166696 10.801091 10.209794 4.230071 3.509818 30 C 10.841220 9.427657 8.869350 2.846573 4.832466 31 C 14.559378 13.095139 12.565312 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147457 33 H 2.151080 3.228111 2.128638 7.336146 14.520362 34 H 5.849493 4.196432 4.458587 4.075336 11.137901 35 H 7.393988 6.894887 6.575817 5.477557 10.799776 36 H 6.018213 4.873853 4.030771 2.576098 9.735287 37 H 10.051897 8.035403 8.076360 3.350222 7.729826 38 H 11.846286 9.955940 9.788975 4.091128 5.632961 39 H 13.943053 12.180171 11.882058 5.839034 3.491919 40 H 12.479742 11.274119 10.588510 4.862917 3.493084 41 H 10.062846 8.801993 8.150175 2.480888 5.648366 42 H 3.934185 3.308009 2.069213 4.966772 12.171048 43 H 4.155938 2.792362 2.085199 5.148966 12.511040 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612706 1.517837 0.000000 15 C 4.646105 4.114584 2.695600 1.577171 0.000000 16 C 5.023491 5.028173 3.891135 2.589680 1.476576 17 C 5.729959 5.714261 4.985016 3.826620 2.448591 18 C 6.294967 5.848140 5.306483 4.375992 2.812398 19 C 5.792997 4.945960 4.520627 3.905254 2.441832 20 C 4.866034 3.897336 3.187855 2.689579 1.467408 21 C 5.470623 4.786115 2.599130 1.467242 1.586395 22 C 6.606541 6.172160 3.887693 2.619524 2.679761 23 C 8.505421 8.404806 6.089225 4.792684 4.887775 24 C 8.791909 8.376167 6.050643 4.834763 4.713250 25 C 10.189393 9.647157 7.336209 6.189876 5.938333 26 C 11.280068 10.865392 8.500010 7.333261 7.179542 27 C 12.569756 12.058158 9.710940 8.584689 8.345145 28 C 12.873104 12.166503 9.906575 8.852497 8.463568 29 C 11.938610 11.099652 8.935295 7.939731 7.448357 30 C 10.575431 9.796374 7.606613 6.570268 6.119219 31 C 14.268201 13.502956 11.268605 10.247573 9.817608 32 H 1.080240 3.137377 4.463145 4.870842 5.412782 33 H 3.151286 1.079552 2.875823 4.062032 4.425324 34 H 5.110844 5.455478 4.160084 2.758309 2.217691 35 H 7.347041 6.895385 6.352689 5.385863 3.812645 36 H 5.942566 4.881512 2.756790 2.175434 2.211868 37 H 9.280282 9.329273 7.031059 5.733540 5.866022 38 H 11.216823 10.978829 8.584295 7.387204 7.378833 39 H 13.423969 12.994250 10.615645 9.476137 9.294980 40 H 12.359811 11.379283 9.330294 8.420081 7.827161 41 H 9.896458 8.990598 6.912634 5.949621 5.389622 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904360 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639115 3.741092 4.073770 3.658351 2.644541 22 C 3.098245 4.146149 4.664310 4.598904 3.857678 23 C 4.748981 5.607437 6.339022 6.638825 6.124097 24 C 4.809775 5.543485 5.970047 6.148294 5.720241 25 C 6.041492 6.588790 6.822971 7.024728 6.759743 26 C 7.159084 7.707336 8.050820 8.348234 8.088521 27 C 8.344857 8.780638 8.989579 9.289147 9.132435 28 C 8.572197 8.888480 8.870395 9.091372 9.043702 29 C 7.673861 7.948329 7.781463 7.900442 7.884859 30 C 6.367292 6.747532 6.681178 6.777121 6.655250 31 C 9.927157 10.166441 10.062795 10.287648 10.315226 32 H 5.548444 6.176931 6.868089 6.524740 5.706270 33 H 5.513172 6.114078 6.002623 4.920009 3.921006 34 H 1.082049 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160784 3.326651 36 H 3.477921 4.394927 4.392596 3.714905 2.709141 37 H 5.579772 6.383571 7.202146 7.607318 7.135652 38 H 7.262908 7.902122 8.425113 8.775506 8.434706 39 H 9.230582 9.676662 9.956439 10.306275 10.140990 40 H 8.131071 8.300794 7.946988 7.990772 8.072788 41 H 5.774547 6.114235 5.893013 5.864635 5.764168 42 H 4.309027 5.251015 5.278469 4.281195 2.974663 43 H 4.676382 5.872925 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721089 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409672 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950453 3.765420 2.422056 30 C 5.133133 4.137117 3.768406 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295728 7.319563 9.048613 9.454145 10.879512 33 H 5.003231 6.456388 8.792687 8.603412 9.779689 34 H 2.953775 3.063599 4.300277 4.664220 5.988474 35 H 4.922225 5.323826 6.752772 6.298448 6.962196 36 H 1.085130 2.130199 4.480236 3.913995 4.953053 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288262 4.840345 2.737468 2.738096 2.162736 39 H 8.220318 6.865147 5.070783 4.653169 3.404471 40 H 6.953860 6.157731 5.889773 4.632817 3.404746 41 H 4.484829 3.744483 4.035276 2.679132 2.147664 42 H 2.758845 4.154227 6.486016 6.219156 7.372819 43 H 3.082750 4.119792 6.095448 6.159419 7.451184 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913057 13.228272 13.598823 12.713576 11.341187 33 H 11.051034 12.175641 12.169932 11.034655 9.786559 34 H 6.961561 8.220343 8.621885 7.868482 6.543227 35 H 8.143681 8.961617 8.749869 7.670271 6.702931 36 H 6.254994 7.325197 7.327610 6.258513 4.970854 37 H 2.922594 4.252579 5.282394 5.303588 4.304207 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735863 9.783567 8.717100 7.449051 43 H 8.517903 9.746550 10.031472 9.150067 7.832218 31 32 33 34 35 31 C 0.000000 32 H 15.006338 0.000000 33 H 13.458681 4.166948 0.000000 34 H 10.008354 5.504241 6.080772 0.000000 35 H 9.851852 7.882508 6.997038 4.191179 0.000000 36 H 8.645730 6.865464 4.864495 3.963300 5.177160 37 H 6.622025 9.745328 9.771028 5.005286 7.556352 38 H 4.582951 11.781793 11.257504 6.905976 8.587792 39 H 2.675670 14.045802 13.147920 9.025644 9.915801 40 H 2.676301 13.175520 11.220881 8.449679 7.757643 41 H 4.595917 10.706323 8.914772 6.106202 5.945070 42 H 11.092388 5.195672 2.573302 4.785175 6.271878 43 H 11.396380 4.810914 3.530603 4.754018 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591407 2.279743 0.000000 39 H 8.313979 4.705973 2.453817 0.000000 40 H 6.590296 6.321183 4.956552 4.303159 0.000000 41 H 4.194357 4.776275 4.296246 4.955347 2.475364 42 H 2.491823 7.491431 8.824392 10.690023 8.997262 43 H 3.227439 6.971398 8.518708 10.596889 9.608705 41 42 43 41 H 0.000000 42 H 6.657293 0.000000 43 H 7.234673 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258405 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8518162588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8176688767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2056 652. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001259 -0.000000315 -0.000000130 2 9 -0.000000126 -0.000001655 0.000000032 3 9 -0.000001229 0.000001122 0.000000177 4 8 0.000001145 0.000000712 -0.000000148 5 1 0.000001226 0.000000783 -0.000000065 6 7 0.000000009 0.000002102 -0.000000058 7 7 0.000001094 0.000001434 -0.000000085 8 7 0.000000211 0.000001775 -0.000000027 9 7 0.000000034 -0.000000101 0.000000081 10 7 -0.000001010 -0.000001925 0.000000133 11 6 0.000000600 0.000001553 -0.000000019 12 6 -0.000000224 0.000002081 0.000000071 13 6 0.000000296 0.000001780 -0.000000099 14 6 0.000000209 0.000000497 -0.000000018 15 6 -0.000000066 0.000000629 -0.000000049 16 6 0.000000006 -0.000000553 0.000000082 17 6 -0.000000751 -0.000000933 0.000000003 18 6 -0.000001173 -0.000000913 0.000000089 19 6 -0.000001395 -0.000000205 0.000000121 20 6 -0.000001147 0.000000478 0.000000086 21 6 0.000000164 0.000000576 -0.000000004 22 6 0.000000359 0.000000036 -0.000000043 23 6 0.000001247 -0.000000658 -0.000000140 24 6 0.000000451 -0.000000641 -0.000000024 25 6 0.000000190 -0.000000862 -0.000000053 26 6 0.000000615 -0.000001221 -0.000000089 27 6 0.000000305 -0.000001454 -0.000000012 28 6 -0.000000455 -0.000001421 0.000000091 29 6 -0.000000879 -0.000001104 0.000000117 30 6 -0.000000570 -0.000000838 0.000000063 31 6 -0.000000731 -0.000001783 -0.000000007 32 1 0.000001065 0.000001441 -0.000000121 33 1 -0.000000740 0.000002405 0.000000063 34 1 0.000000596 -0.000000687 -0.000000038 35 1 -0.000001670 -0.000001331 0.000000108 36 1 -0.000000400 0.000000914 0.000000055 37 1 0.000001639 -0.000001032 -0.000000164 38 1 0.000001203 -0.000001280 -0.000000120 39 1 0.000000667 -0.000001777 -0.000000075 40 1 -0.000001467 -0.000001032 0.000000148 41 1 -0.000000925 -0.000000535 0.000000096 42 1 -0.000000313 0.000001908 0.000000030 43 1 0.000000682 0.000002030 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000888 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 0.000000068 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 8.64D-12 DEPred=-5.52D-12 R=-1.56D+00 Trust test=-1.56D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.10922998D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40002 0.59998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77269 R23 2.79033 0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 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=-1.332821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726211 5.241581 7.313071 2 9 0 -1.081851 8.017153 3.886775 3 9 0 3.941647 9.708355 4.064332 4 8 0 3.113918 5.632920 4.849591 5 1 0 3.282502 5.418423 3.910400 6 7 0 5.207453 7.486113 0.927579 7 7 0 4.350395 6.048699 2.434547 8 7 0 4.957715 7.084152 3.062233 9 7 0 2.066866 7.504844 8.473772 10 7 0 -0.539421 9.410673 15.374417 11 6 0 4.524260 6.338765 1.157641 12 6 0 5.457650 7.928361 2.149275 13 6 0 4.960709 7.154536 4.513465 14 6 0 3.562369 6.916852 5.053817 15 6 0 2.449994 8.030571 4.955207 16 6 0 1.092095 7.559602 4.616718 17 6 0 0.152591 8.435552 4.211212 18 6 0 0.395042 9.854176 4.354188 19 6 0 1.684714 10.264433 4.333307 20 6 0 2.693043 9.394715 4.472173 21 6 0 3.118934 7.538285 6.306807 22 6 0 2.337660 6.872042 7.368982 23 6 0 1.066120 5.465790 8.879125 24 6 0 1.345584 6.720387 9.345926 25 6 0 0.942362 7.281875 10.649966 26 6 0 0.409076 6.470531 11.659440 27 6 0 0.024228 7.012889 12.874892 28 6 0 0.175065 8.386300 13.099536 29 6 0 0.713366 9.206736 12.102146 30 6 0 1.092605 8.653098 10.889410 31 6 0 -0.219987 8.952799 14.357658 32 1 0 4.145288 5.699386 0.373744 33 1 0 5.983055 8.833427 2.414299 34 1 0 0.855994 6.507963 4.712342 35 1 0 -0.443604 10.491696 4.629282 36 1 0 3.764635 8.310654 6.711803 37 1 0 0.507896 4.673859 9.356450 38 1 0 0.300601 5.402588 11.506618 39 1 0 -0.386383 6.377470 13.651117 40 1 0 0.830840 10.269898 12.278331 41 1 0 1.509842 9.282256 10.112472 42 1 0 5.360168 8.120821 4.807223 43 1 0 5.603754 6.364768 4.909711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227668 0.000000 3 F 5.951011 5.303511 0.000000 4 O 2.854402 4.920982 4.232131 0.000000 5 H 3.745862 5.079521 4.343004 0.978013 0.000000 6 N 7.611273 6.970954 4.047202 4.816574 4.108284 7 N 5.598015 5.957607 4.026954 2.744847 1.927637 8 N 5.648656 6.166582 2.987146 2.949629 2.510056 9 N 2.566249 5.587255 5.273843 4.211307 5.162876 10 N 9.354129 11.584561 12.169084 11.763940 12.726699 11 C 6.849979 6.457062 4.488032 4.014695 3.157004 12 C 6.914276 6.766969 3.022265 4.248980 3.759337 13 C 4.686061 6.135910 2.786072 2.416388 2.488806 14 C 3.358904 4.913393 2.985870 1.375245 1.905524 15 C 3.723151 3.689940 2.415294 2.490116 2.933941 16 C 3.611875 2.338421 3.611401 2.802517 3.143472 17 C 4.722209 1.343193 3.999818 4.126951 4.357740 18 C 5.639417 2.402986 3.561416 5.045464 5.311335 19 C 5.840356 3.592150 2.339939 4.874432 5.120117 20 C 5.123865 4.060812 1.350450 3.804035 4.058812 21 C 2.868291 4.871598 3.227190 2.398733 3.203645 22 C 1.742239 5.012993 4.640922 2.912959 3.868788 23 C 1.714210 6.003898 7.032086 4.523113 5.440847 24 C 2.542488 6.113622 6.600206 4.952436 5.915379 25 C 3.988996 7.097804 7.632437 6.409295 7.373633 26 C 4.704901 8.064070 8.980435 7.375080 8.331334 27 C 6.080143 9.111433 10.011876 8.709533 9.670615 28 C 6.765981 9.305433 9.877747 9.180390 10.144195 29 C 6.299489 8.492952 8.676398 8.434120 9.383842 30 C 4.982982 7.359998 7.470762 7.048872 7.997834 31 C 8.196770 10.547873 11.128459 10.608480 11.571709 32 H 7.363136 6.710918 5.452866 4.593620 3.651202 33 H 7.417550 7.262740 2.766850 4.940226 4.603646 34 H 3.020727 2.591227 4.492625 2.425440 2.778156 35 H 6.282876 2.661210 4.490347 6.025960 6.335516 36 H 3.733083 5.617416 2.999000 3.325888 4.055283 37 H 2.445813 6.604715 8.071140 5.293669 6.157295 38 H 4.432169 8.173685 9.337261 7.230755 8.160546 39 H 6.776735 9.925453 11.033272 9.501228 10.452850 40 H 7.123165 8.896711 8.801263 9.049873 9.978464 41 H 4.920419 6.861244 6.532628 6.602169 7.519125 42 H 5.270194 6.508270 2.254851 3.352176 3.524762 43 H 4.698194 6.962334 3.828426 2.595862 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618693 6.149695 0.000000 10 N 15.666577 14.235639 13.682876 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401111 12 C 1.323149 2.200119 1.340192 7.188605 14.596797 13 C 3.609627 2.432542 1.452941 4.917425 12.381513 14 C 4.478415 2.869713 2.437496 3.778671 11.382382 15 C 4.911395 3.727341 3.281421 3.578195 10.927087 16 C 5.527325 4.202526 4.193507 3.978698 11.037046 17 C 6.102074 5.145402 5.122075 4.764460 11.227061 18 C 6.364642 5.814765 5.491827 5.028452 11.068666 19 C 5.632738 5.337000 4.737337 4.990473 11.295211 20 C 4.746490 4.253770 3.529217 4.469508 11.371368 21 C 5.770679 4.327790 3.756943 2.409087 9.955448 22 C 7.078451 5.392369 5.045569 1.301664 8.877457 23 C 9.190181 7.256640 7.183303 2.307281 7.767154 24 C 9.293489 7.566189 7.257039 1.377053 6.865391 25 C 10.618735 8.979339 8.586959 2.459685 5.389610 26 C 11.799520 10.040448 9.745698 3.737185 4.831680 27 C 13.031809 11.342230 10.983290 4.876910 3.509230 28 C 13.201963 11.689301 11.194499 5.074798 2.595171 29 C 12.166689 10.801095 10.209795 4.230071 3.509818 30 C 10.841213 9.427661 8.869350 2.846574 4.832465 31 C 14.559371 13.095143 12.565312 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147457 33 H 2.151080 3.228111 2.128638 7.336135 14.520351 34 H 5.849479 4.196441 4.458584 4.075332 11.137897 35 H 7.393956 6.894890 6.575808 5.477577 10.799802 36 H 6.018209 4.873857 4.030771 2.576098 9.735288 37 H 10.051890 8.035405 8.076359 3.350222 7.729825 38 H 11.846279 9.955941 9.788974 4.091128 5.632961 39 H 13.943046 12.180173 11.882057 5.839034 3.491920 40 H 12.479735 11.274125 10.588510 4.862917 3.493084 41 H 10.062839 8.801998 8.150176 2.480889 5.648366 42 H 3.934185 3.308009 2.069213 4.966774 12.171050 43 H 4.155941 2.792355 2.085199 5.148968 12.511044 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612700 1.517837 0.000000 15 C 4.646105 4.114571 2.695601 1.577172 0.000000 16 C 5.023487 5.028154 3.891133 2.589679 1.476576 17 C 5.729948 5.714234 4.985013 3.826620 2.448590 18 C 6.294956 5.848111 5.306481 4.375993 2.812398 19 C 5.792992 4.945935 4.520626 3.905256 2.441834 20 C 4.866037 3.897319 3.187855 2.689580 1.467407 21 C 5.470622 4.786108 2.599130 1.467242 1.586395 22 C 6.606539 6.172154 3.887694 2.619524 2.679761 23 C 8.505418 8.404800 6.089226 4.792684 4.887774 24 C 8.791907 8.376161 6.050644 4.834763 4.713249 25 C 10.189391 9.647151 7.336210 6.189876 5.938332 26 C 11.280066 10.865385 8.500011 7.333261 7.179541 27 C 12.569754 12.058152 9.710941 8.584689 8.345144 28 C 12.873103 12.166496 9.906577 8.852497 8.463566 29 C 11.938609 11.099645 8.935297 7.939731 7.448355 30 C 10.575430 9.796367 7.606615 6.570268 6.119217 31 C 14.268199 13.502949 11.268607 10.247573 9.817606 32 H 1.080240 3.137377 4.463145 4.870843 5.412786 33 H 3.151287 1.079551 2.875824 4.062024 4.425304 34 H 5.110842 5.455463 4.160084 2.758308 2.217691 35 H 7.347027 6.895355 6.352688 5.385867 3.812646 36 H 5.942567 4.881507 2.756791 2.175434 2.211868 37 H 9.280279 9.329267 7.031061 5.733540 5.866021 38 H 11.216820 10.978822 8.584294 7.387202 7.378833 39 H 13.423966 12.994243 10.615645 9.476136 9.294980 40 H 12.359811 11.379277 9.330297 8.420081 7.827158 41 H 9.896457 8.990591 6.912638 5.949621 5.389619 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904358 3.175874 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639116 3.741095 4.073777 3.658357 2.644541 22 C 3.098246 4.146155 4.664319 4.598911 3.857678 23 C 4.748982 5.607444 6.339032 6.638832 6.124096 24 C 4.809776 5.543492 5.970059 6.148302 5.720240 25 C 6.041492 6.588798 6.822984 7.024736 6.759742 26 C 7.159086 7.707346 8.050835 8.348243 8.088520 27 C 8.344859 8.780649 8.989595 9.289156 9.132434 28 C 8.572198 8.888489 8.870410 9.091380 9.043700 29 C 7.673859 7.948335 7.781476 7.900449 7.884856 30 C 6.367291 6.747538 6.681190 6.777128 6.655248 31 C 9.927158 10.166451 10.062810 10.287656 10.315224 32 H 5.548444 6.176925 6.868083 6.524740 5.706277 33 H 5.513146 6.114042 6.002582 4.919971 3.920978 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477921 4.394931 4.392604 3.714912 2.709140 37 H 5.579772 6.383577 7.202155 7.607324 7.135651 38 H 7.262911 7.902134 8.425129 8.775516 8.434706 39 H 9.230585 9.676673 9.956456 10.306285 10.140989 40 H 8.131068 8.300799 7.946999 7.990778 8.072785 41 H 5.774544 6.114238 5.893022 5.864640 5.764164 42 H 4.309026 5.251013 5.278469 4.281195 2.974663 43 H 4.676381 5.872923 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721089 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409673 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950453 3.765420 2.422056 30 C 5.133134 4.137117 3.768406 2.486306 1.400057 31 C 8.829804 7.727399 6.620244 5.705448 4.229660 32 H 6.295729 7.319563 9.048610 9.454144 10.879511 33 H 5.003220 6.456378 8.792679 8.603402 9.779679 34 H 2.953773 3.063596 4.300274 4.664217 5.988470 35 H 4.922235 5.323841 6.752789 6.298468 6.962219 36 H 1.085130 2.130199 4.480236 3.913995 4.953054 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288261 4.840344 2.737468 2.738096 2.162736 39 H 8.220318 6.865147 5.070783 4.653169 3.404471 40 H 6.953861 6.157731 5.889772 4.632817 3.404746 41 H 4.484830 3.744484 4.035275 2.679132 2.147664 42 H 2.758846 4.154228 6.486017 6.219158 7.372821 43 H 3.082751 4.119795 6.095451 6.159422 7.451187 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228270 13.598823 12.713576 11.341187 33 H 11.051025 12.175631 12.169921 11.034645 9.786548 34 H 6.961559 8.220341 8.621881 7.868476 6.543222 35 H 8.143706 8.961643 8.749894 7.670293 6.702953 36 H 6.254993 7.325196 7.327610 6.258515 4.970856 37 H 2.922594 4.252579 5.282394 5.303587 4.304207 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735864 9.783570 8.717103 7.449054 43 H 8.517905 9.746552 10.031475 9.150071 7.832223 31 32 33 34 35 31 C 0.000000 32 H 15.006338 0.000000 33 H 13.458670 4.166948 0.000000 34 H 10.008350 5.504243 6.080751 0.000000 35 H 9.851878 7.882498 6.996996 4.191179 0.000000 36 H 8.645730 6.865466 4.864486 3.963298 5.177173 37 H 6.622025 9.745324 9.771020 5.005282 7.556368 38 H 4.582951 11.781791 11.257495 6.905975 8.587817 39 H 2.675670 14.045800 13.147911 9.025643 9.915828 40 H 2.676301 13.175521 11.220869 8.449673 7.757664 41 H 4.595917 10.706324 8.914761 6.106195 5.945088 42 H 11.092390 5.195673 2.573302 4.785175 6.271880 43 H 11.396384 4.810910 3.530613 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591405 2.279745 0.000000 39 H 8.313978 4.705974 2.453818 0.000000 40 H 6.590298 6.321182 4.956552 4.303159 0.000000 41 H 4.194360 4.776274 4.296246 4.955347 2.475364 42 H 2.491824 7.491433 8.824392 10.690023 8.997266 43 H 3.227440 6.971401 8.518708 10.596891 9.608710 41 42 43 41 H 0.000000 42 H 6.657298 0.000000 43 H 7.234679 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258406 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8519297415 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8177823561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000006 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3180 1059. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2787 146. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001343 -0.000000261 -0.000000104 2 9 -0.000000305 -0.000001673 0.000000035 3 9 -0.000001152 0.000001197 0.000000027 4 8 0.000001155 0.000000688 -0.000000094 5 1 0.000001212 0.000000741 -0.000000149 6 7 0.000000181 0.000001949 -0.000000063 7 7 0.000000517 0.000001619 -0.000000064 8 7 0.000000328 0.000001707 -0.000000020 9 7 0.000000036 -0.000000165 -0.000000124 10 7 -0.000000991 -0.000002010 0.000000021 11 6 0.000000800 0.000001633 -0.000000037 12 6 -0.000000162 0.000002049 -0.000000029 13 6 0.000000230 0.000001711 0.000000042 14 6 0.000000200 0.000000833 -0.000000031 15 6 -0.000000224 0.000000227 0.000000079 16 6 0.000000009 -0.000000419 -0.000000047 17 6 -0.000000323 -0.000001102 0.000000047 18 6 -0.000001320 -0.000000757 0.000000190 19 6 -0.000001620 -0.000000139 0.000000148 20 6 -0.000000996 0.000000360 0.000000053 21 6 0.000000053 0.000000564 0.000000021 22 6 0.000000395 0.000000154 -0.000000027 23 6 0.000001214 -0.000000740 -0.000000109 24 6 0.000000489 -0.000000563 -0.000000015 25 6 0.000000179 -0.000000870 0.000000015 26 6 0.000000649 -0.000001217 -0.000000086 27 6 0.000000328 -0.000001576 -0.000000059 28 6 -0.000000413 -0.000001501 -0.000000054 29 6 -0.000000867 -0.000001032 0.000000037 30 6 -0.000000592 -0.000000857 0.000000036 31 6 -0.000000833 -0.000001568 0.000000325 32 1 0.000001043 0.000001472 -0.000000094 33 1 -0.000000680 0.000002354 0.000000065 34 1 0.000000614 -0.000000582 -0.000000075 35 1 -0.000001599 -0.000001365 0.000000201 36 1 -0.000000395 0.000000891 0.000000044 37 1 0.000001628 -0.000001079 -0.000000132 38 1 0.000001219 -0.000001282 -0.000000112 39 1 0.000000670 -0.000001781 -0.000000043 40 1 -0.000001493 -0.000001018 0.000000155 41 1 -0.000000938 -0.000000528 0.000000090 42 1 -0.000000297 0.000001906 0.000000022 43 1 0.000000706 0.000002030 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000885 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 0.000000071 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 1.82D-12 DEPred=-1.33D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-9.60297986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55163 0.44837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R21 2.98042 0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77269 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.980654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726197 5.241590 7.313065 2 9 0 -1.081863 8.017118 3.886762 3 9 0 3.941620 9.708356 4.064306 4 8 0 3.113927 5.632921 4.849597 5 1 0 3.282508 5.418425 3.910405 6 7 0 5.207489 7.486111 0.927587 7 7 0 4.350393 6.048716 2.434551 8 7 0 4.957722 7.084163 3.062239 9 7 0 2.066860 7.504849 8.473771 10 7 0 -0.539391 9.410669 15.374432 11 6 0 4.524277 6.338774 1.157646 12 6 0 5.457679 7.928361 2.149284 13 6 0 4.960707 7.154551 4.513472 14 6 0 3.562366 6.916859 5.053817 15 6 0 2.449982 8.030565 4.955195 16 6 0 1.092087 7.559585 4.616704 17 6 0 0.152577 8.435527 4.211200 18 6 0 0.395016 9.854153 4.354178 19 6 0 1.684684 10.264419 4.333295 20 6 0 2.693021 9.394710 4.472156 21 6 0 3.118919 7.538295 6.306803 22 6 0 2.337649 6.872049 7.368978 23 6 0 1.066109 5.465797 8.879121 24 6 0 1.345578 6.720392 9.345925 25 6 0 0.942362 7.281877 10.649968 26 6 0 0.409040 6.470540 11.659428 27 6 0 0.024200 7.012896 12.874883 28 6 0 0.175081 8.386300 13.099545 29 6 0 0.713417 9.206729 12.102169 30 6 0 1.092648 8.653093 10.889429 31 6 0 -0.219963 8.952797 14.357670 32 1 0 4.145304 5.699398 0.373747 33 1 0 5.983095 8.833419 2.414309 34 1 0 0.855996 6.507944 4.712326 35 1 0 -0.443634 10.491666 4.629278 36 1 0 3.764612 8.310672 6.711798 37 1 0 0.507886 4.673865 9.356446 38 1 0 0.300529 5.402603 11.506592 39 1 0 -0.386440 6.377481 13.651097 40 1 0 0.830926 10.269886 12.278368 41 1 0 1.509913 9.282247 10.112503 42 1 0 5.360157 8.120841 4.807228 43 1 0 5.603755 6.364789 4.909724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227649 0.000000 3 F 5.951012 5.303507 0.000000 4 O 2.854402 4.920986 4.232130 0.000000 5 H 3.745860 5.079517 4.342997 0.978013 0.000000 6 N 7.611282 6.970985 4.047197 4.816584 4.108295 7 N 5.598014 5.957594 4.026930 2.744846 1.927638 8 N 5.648659 6.166590 2.987138 2.949632 2.510062 9 N 2.566248 5.587265 5.273855 4.211306 5.162874 10 N 9.354130 11.584595 12.169102 11.763939 12.726698 11 C 6.849982 6.457068 4.488011 4.014700 3.157011 12 C 6.914285 6.767002 3.022272 4.248989 3.759348 13 C 4.686065 6.135914 2.786074 2.416388 2.488810 14 C 3.358906 4.913395 2.985870 1.375246 1.905523 15 C 3.723144 3.689941 2.415295 2.490115 2.933933 16 C 3.611863 2.338421 3.611398 2.802518 3.143464 17 C 4.722191 1.343193 3.999815 4.126954 4.357735 18 C 5.639397 2.402987 3.561416 5.045465 5.311330 19 C 5.840340 3.592149 2.339940 4.874431 5.120110 20 C 5.123858 4.060812 1.350449 3.804034 4.058805 21 C 2.868291 4.871596 3.227197 2.398733 3.203643 22 C 1.742239 5.012991 4.640929 2.912958 3.868786 23 C 1.714210 6.003888 7.032092 4.523113 5.440846 24 C 2.542488 6.113627 6.600217 4.952435 5.915377 25 C 3.988996 7.097818 7.632450 6.409295 7.373632 26 C 4.704900 8.064058 8.980448 7.375081 8.331333 27 C 6.080143 9.111430 10.011891 8.709533 9.670614 28 C 6.765982 9.305460 9.877763 9.180390 10.144194 29 C 6.299490 8.493005 8.676415 8.434119 9.383841 30 C 4.982983 7.360048 7.470778 7.048871 7.997834 31 C 8.196771 10.547904 11.128477 10.608480 11.571708 32 H 7.363138 6.710915 5.452839 4.593625 3.651207 33 H 7.417563 7.262788 2.766880 4.940236 4.603657 34 H 3.020719 2.591227 4.492621 2.425441 2.778145 35 H 6.282849 2.661213 4.490347 6.025960 6.335510 36 H 3.733085 5.617412 2.999011 3.325888 4.055283 37 H 2.445812 6.604702 8.071145 5.293669 6.157293 38 H 4.432169 8.173647 9.337274 7.230757 8.160545 39 H 6.776734 9.925435 11.033286 9.501229 10.452849 40 H 7.123167 8.896785 8.801281 9.049871 9.978463 41 H 4.920421 6.861319 6.532646 6.602168 7.519124 42 H 5.270197 6.508274 2.254859 3.352176 3.524765 43 H 4.698201 6.962337 3.828429 2.595860 2.698599 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173665 6.618687 6.149693 0.000000 10 N 15.666586 14.235632 13.682872 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401113 12 C 1.323149 2.200119 1.340192 7.188612 14.596802 13 C 3.609627 2.432543 1.452941 4.917421 12.381503 14 C 4.478421 2.869706 2.437497 3.778670 11.382381 15 C 4.911406 3.727322 3.281420 3.578202 10.927101 16 C 5.527343 4.202508 4.193509 3.978711 11.037071 17 C 6.102102 5.145387 5.122081 4.764468 11.227087 18 C 6.364672 5.814751 5.491834 5.028453 11.068685 19 C 5.632761 5.336982 4.737340 4.990474 11.295226 20 C 4.746501 4.253750 3.529216 4.469516 11.371384 21 C 5.770686 4.327783 3.756944 2.409086 9.955447 22 C 7.078459 5.392363 5.045570 1.301664 8.877457 23 C 9.190190 7.256638 7.183305 2.307280 7.767156 24 C 9.293498 7.566184 7.257039 1.377053 6.865392 25 C 10.618744 8.979334 8.586957 2.459684 5.389611 26 C 11.799530 10.040445 9.745701 3.737188 4.831680 27 C 13.031819 11.342227 10.983292 4.876912 3.509230 28 C 13.201972 11.689295 11.194496 5.074798 2.595171 29 C 12.166697 10.801087 10.209787 4.230069 3.509818 30 C 10.841221 9.427653 8.869343 2.846570 4.832466 31 C 14.559380 13.095136 12.565308 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147460 33 H 2.151080 3.228111 2.128638 7.336148 14.520359 34 H 5.849493 4.196422 4.458584 4.075350 11.137927 35 H 7.393989 6.894877 6.575814 5.477572 10.799818 36 H 6.018214 4.873851 4.030771 2.576094 9.735280 37 H 10.051899 8.035403 8.076362 3.350222 7.729829 38 H 11.846292 9.955942 9.788983 4.091133 5.632961 39 H 13.943056 12.180171 11.882061 5.839036 3.491920 40 H 12.479741 11.274114 10.588498 4.862913 3.493084 41 H 10.062846 8.801988 8.150164 2.480882 5.648366 42 H 3.934185 3.308009 2.069213 4.966768 12.171036 43 H 4.155937 2.792365 2.085200 5.148960 12.511025 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612708 1.517837 0.000000 15 C 4.646099 4.114587 2.695600 1.577170 0.000000 16 C 5.023484 5.028176 3.891135 2.589680 1.476577 17 C 5.729951 5.714265 4.985016 3.826620 2.448591 18 C 6.294959 5.848145 5.306483 4.375991 2.812398 19 C 5.792989 4.945964 4.520627 3.905253 2.441832 20 C 4.866027 3.897339 3.187854 2.689579 1.467408 21 C 5.470622 4.786117 2.599130 1.467242 1.586395 22 C 6.606540 6.172162 3.887693 2.619525 2.679762 23 C 8.505421 8.404809 6.089226 4.792685 4.887774 24 C 8.791910 8.376169 6.050641 4.834763 4.713255 25 C 10.189394 9.647158 7.336205 6.189876 5.938341 26 C 11.280069 10.865396 8.500014 7.333264 7.179544 27 C 12.569757 12.058161 9.710941 8.584691 8.345150 28 C 12.873105 12.166502 9.906568 8.852497 8.463578 29 C 11.938610 11.099648 8.935281 7.939728 7.448373 30 C 10.575432 9.796370 7.606599 6.570265 6.119234 31 C 14.268201 13.502955 11.268597 10.247572 9.817619 32 H 1.080240 3.137377 4.463146 4.870840 5.412774 33 H 3.151286 1.079552 2.875823 4.062035 4.425332 34 H 5.110838 5.455480 4.160084 2.758309 2.217691 35 H 7.347032 6.895390 6.352688 5.385863 3.812644 36 H 5.942565 4.881513 2.756791 2.175435 2.211868 37 H 9.280283 9.329276 7.031061 5.733541 5.866019 38 H 11.216824 10.978837 8.584306 7.387209 7.378830 39 H 13.423970 12.994255 10.615650 9.476139 9.294982 40 H 12.359811 11.379276 9.330274 8.420076 7.827180 41 H 9.896459 8.990591 6.912613 5.949615 5.389644 42 H 4.146554 2.666688 1.086080 2.177712 2.915332 43 H 3.904362 3.175866 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639116 3.741092 4.073769 3.658349 2.644541 22 C 3.098248 4.146151 4.664310 4.598904 3.857679 23 C 4.748980 5.607435 6.339017 6.638821 6.124095 24 C 4.809785 5.543496 5.970056 6.148299 5.720245 25 C 6.041507 6.588809 6.822988 7.024739 6.759751 26 C 7.159087 7.707337 8.050820 8.348234 8.088523 27 C 8.344865 8.780647 8.989586 9.289152 9.132440 28 C 8.572220 8.888510 8.870423 9.091391 9.043714 29 C 7.673895 7.948377 7.781510 7.900474 7.884876 30 C 6.367326 6.747579 6.681223 6.777151 6.655267 31 C 9.927181 10.166475 10.062827 10.287669 10.315239 32 H 5.548433 6.176918 6.868077 6.524728 5.706261 33 H 5.513180 6.114088 6.002634 4.920020 3.921016 34 H 1.082050 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160784 3.326651 36 H 3.477921 4.394926 4.392594 3.714903 2.709140 37 H 5.579769 6.383565 7.202139 7.607312 7.135649 38 H 7.262898 7.902105 8.425096 8.775496 8.434704 39 H 9.230583 9.676660 9.956436 10.306274 10.140991 40 H 8.131115 8.300857 7.947052 7.990815 8.072811 41 H 5.774595 6.114301 5.893079 5.864679 5.764192 42 H 4.309029 5.251016 5.278471 4.281196 2.974664 43 H 4.676382 5.872925 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864795 3.588827 2.539559 1.475933 0.000000 26 C 6.093778 4.721091 3.028425 2.508351 1.400610 27 C 7.279630 5.973849 4.409672 3.779569 2.421904 28 C 7.451620 6.309442 5.209151 4.270244 2.794440 29 C 6.492795 5.521953 4.950455 3.765420 2.422057 30 C 5.133129 4.137115 3.768408 2.486306 1.400057 31 C 8.829802 7.727400 6.620245 5.705448 4.229660 32 H 6.295725 7.319562 9.048613 9.454145 10.879513 33 H 5.003235 6.456392 8.792691 8.603415 9.779691 34 H 2.953778 3.063604 4.300278 4.664232 5.988491 35 H 4.922223 5.323826 6.752766 6.298457 6.962215 36 H 1.085130 2.130198 4.480236 3.913993 4.953049 37 H 4.931813 3.482826 1.080097 2.211359 2.943416 38 H 6.288267 4.840349 2.737464 2.738097 2.162736 39 H 8.220321 6.865149 5.070781 4.653169 3.404471 40 H 6.953854 6.157728 5.889776 4.632817 3.404746 41 H 4.484821 3.744480 4.035280 2.679132 2.147664 42 H 2.758846 4.154226 6.486017 6.219153 7.372814 43 H 3.082751 4.119793 6.095451 6.159416 7.451177 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788163 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913056 13.228272 13.598825 12.713580 11.341190 33 H 11.051041 12.175645 12.169931 11.034650 9.786554 34 H 6.961565 8.220353 8.621909 7.868517 6.543262 35 H 8.143680 8.961625 8.749904 7.670329 6.702985 36 H 6.254997 7.325198 7.327604 6.258499 4.970840 37 H 2.922591 4.252578 5.282397 5.303593 4.304212 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613344 9.735863 9.783558 8.717081 7.449033 43 H 8.517908 9.746550 10.031460 9.150044 7.832196 31 32 33 34 35 31 C 0.000000 32 H 15.006341 0.000000 33 H 13.458679 4.166948 0.000000 34 H 10.008379 5.504231 6.080778 0.000000 35 H 9.851891 7.882495 6.997050 4.191179 0.000000 36 H 8.645723 6.865462 4.864498 3.963302 5.177157 37 H 6.622029 9.745327 9.771032 5.005285 7.556344 38 H 4.582951 11.781792 11.257516 6.905966 8.587770 39 H 2.675670 14.045801 13.147928 9.025646 9.915796 40 H 2.676301 13.175525 11.220870 8.449723 7.757723 41 H 4.595917 10.706328 8.914763 6.106249 5.945150 42 H 11.092377 5.195672 2.573302 4.785176 6.271879 43 H 11.396366 4.810916 3.530599 4.754017 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591418 2.279733 0.000000 39 H 8.313984 4.705970 2.453817 0.000000 40 H 6.590276 6.321189 4.956551 4.303159 0.000000 41 H 4.194332 4.776281 4.296246 4.955347 2.475363 42 H 2.491824 7.491433 8.824405 10.690028 8.997236 43 H 3.227441 6.971402 8.518725 10.596896 9.608672 41 42 43 41 H 0.000000 42 H 6.657266 0.000000 43 H 7.234640 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258401 0.0643659 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8515669962 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8174196207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000022 -0.000023 0.000015 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3086 1131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2653 2493. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001295 -0.000000339 -0.000000137 2 9 -0.000000200 -0.000001649 0.000000040 3 9 -0.000001097 0.000001180 0.000000064 4 8 0.000001178 0.000000803 -0.000000144 5 1 0.000001238 0.000000762 -0.000000106 6 7 0.000000056 0.000002054 0.000000001 7 7 0.000001021 0.000001410 -0.000000142 8 7 0.000000256 0.000001830 0.000000092 9 7 0.000000011 -0.000000134 -0.000000062 10 7 -0.000001023 -0.000001942 0.000000092 11 6 0.000000572 0.000001582 -0.000000040 12 6 -0.000000216 0.000002080 -0.000000064 13 6 0.000000272 0.000001792 -0.000000085 14 6 0.000000067 0.000000373 -0.000000002 15 6 -0.000000148 0.000000602 -0.000000057 16 6 0.000000016 -0.000000475 0.000000066 17 6 -0.000000539 -0.000001070 0.000000045 18 6 -0.000001297 -0.000000880 0.000000111 19 6 -0.000001507 0.000000025 0.000000070 20 6 -0.000001140 0.000000221 0.000000231 21 6 0.000000236 0.000000603 -0.000000068 22 6 0.000000331 0.000000109 0.000000060 23 6 0.000001274 -0.000000746 -0.000000158 24 6 0.000000476 -0.000000540 -0.000000037 25 6 0.000000164 -0.000000871 -0.000000003 26 6 0.000000665 -0.000001235 -0.000000090 27 6 0.000000337 -0.000001501 0.000000025 28 6 -0.000000436 -0.000001463 -0.000000008 29 6 -0.000000916 -0.000001041 0.000000057 30 6 -0.000000604 -0.000000833 0.000000056 31 6 -0.000000754 -0.000001731 0.000000136 32 1 0.000001064 0.000001448 -0.000000099 33 1 -0.000000718 0.000002390 0.000000092 34 1 0.000000614 -0.000000601 -0.000000057 35 1 -0.000001626 -0.000001356 0.000000152 36 1 -0.000000398 0.000000873 0.000000073 37 1 0.000001630 -0.000001041 -0.000000144 38 1 0.000001266 -0.000001276 -0.000000093 39 1 0.000000714 -0.000001774 -0.000000047 40 1 -0.000001529 -0.000001029 0.000000138 41 1 -0.000000971 -0.000000532 0.000000072 42 1 -0.000000323 0.000001892 0.000000022 43 1 0.000000693 0.000002029 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000047 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 5.59D-11 DEPred=-1.98D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.37643529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48012 0.51988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 0.00000 -0.00000 2.77269 R23 2.79033 -0.00000 -0.00000 0.00000 0.00000 2.79033 R24 2.77300 -0.00000 -0.00000 0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 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-0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.771841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726240 5.241568 7.313079 2 9 0 -1.081864 8.017179 3.886838 3 9 0 3.941645 9.708346 4.064303 4 8 0 3.113913 5.632917 4.849582 5 1 0 3.282483 5.418426 3.910387 6 7 0 5.207478 7.486101 0.927569 7 7 0 4.350360 6.048715 2.434531 8 7 0 4.957711 7.084147 3.062221 9 7 0 2.066871 7.504842 8.473767 10 7 0 -0.539463 9.410684 15.374393 11 6 0 4.524246 6.338775 1.157626 12 6 0 5.457680 7.928340 2.149267 13 6 0 4.960708 7.154527 4.513453 14 6 0 3.562369 6.916847 5.053810 15 6 0 2.450001 8.030570 4.955211 16 6 0 1.092093 7.559610 4.616739 17 6 0 0.152587 8.435568 4.211258 18 6 0 0.395048 9.854190 4.354243 19 6 0 1.684722 10.264438 4.333339 20 6 0 2.693050 9.394714 4.472176 21 6 0 3.118946 7.538278 6.306806 22 6 0 2.337673 6.872035 7.368982 23 6 0 1.066145 5.465780 8.879131 24 6 0 1.345595 6.720382 9.345924 25 6 0 0.942363 7.281874 10.649960 26 6 0 0.409100 6.470528 11.659444 27 6 0 0.024242 7.012889 12.874891 28 6 0 0.175044 8.386306 13.099520 29 6 0 0.713322 9.206745 12.102120 30 6 0 1.092572 8.653104 10.889388 31 6 0 -0.220019 8.952808 14.357637 32 1 0 4.145258 5.699409 0.373726 33 1 0 5.983113 8.833388 2.414295 34 1 0 0.855990 6.507972 4.712357 35 1 0 -0.443588 10.491712 4.629364 36 1 0 3.764655 8.310641 6.711801 37 1 0 0.507926 4.673847 9.356460 38 1 0 0.300653 5.402580 11.506633 39 1 0 -0.386351 6.377467 13.651124 40 1 0 0.830770 10.269912 12.278294 41 1 0 1.509792 9.282264 10.112443 42 1 0 5.360170 8.120811 4.807213 43 1 0 5.603752 6.364756 4.909696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227675 0.000000 3 F 5.951023 5.303506 0.000000 4 O 2.854401 4.920988 4.232131 0.000000 5 H 3.745862 5.079527 4.342994 0.978013 0.000000 6 N 7.611287 6.971021 4.047197 4.816585 4.108295 7 N 5.598011 5.957609 4.026923 2.744843 1.927636 8 N 5.648655 6.166604 2.987136 2.949631 2.510061 9 N 2.566249 5.587212 5.273859 4.211308 5.162875 10 N 9.354128 11.584470 12.169103 11.763941 12.726697 11 C 6.849986 6.457098 4.488007 4.014700 3.157010 12 C 6.914285 6.767028 3.022275 4.248990 3.759348 13 C 4.686054 6.135918 2.786076 2.416389 2.488810 14 C 3.358902 4.913395 2.985874 1.375245 1.905523 15 C 3.723158 3.689941 2.415295 2.490116 2.933936 16 C 3.611885 2.338421 3.611398 2.802520 3.143471 17 C 4.722215 1.343193 3.999815 4.126956 4.357742 18 C 5.639420 2.402987 3.561416 5.045467 5.311336 19 C 5.840359 3.592148 2.339940 4.874431 5.120113 20 C 5.123873 4.060812 1.350450 3.804035 4.058806 21 C 2.868291 4.871590 3.227205 2.398735 3.203645 22 C 1.742240 5.012974 4.640936 2.912960 3.868788 23 C 1.714210 6.003879 7.032100 4.523113 5.440846 24 C 2.542488 6.113580 6.600222 4.952436 5.915378 25 C 3.988996 7.097745 7.632453 6.409296 7.373632 26 C 4.704900 8.064025 8.980451 7.375081 8.331334 27 C 6.080142 9.111375 10.011893 8.709534 9.670614 28 C 6.765980 9.305352 9.877764 9.180391 10.144193 29 C 6.299488 8.492857 8.676415 8.434121 9.383839 30 C 4.982981 7.359910 7.470780 7.048873 7.997832 31 C 8.196769 10.547786 11.128477 10.608482 11.571707 32 H 7.363144 6.710948 5.452833 4.593624 3.651206 33 H 7.417562 7.262815 2.766888 4.940238 4.603658 34 H 3.020740 2.591228 4.492620 2.425442 2.778153 35 H 6.282873 2.661213 4.490347 6.025960 6.335516 36 H 3.733079 5.617409 2.999025 3.325889 4.055283 37 H 2.445813 6.604700 8.071154 5.293669 6.157294 38 H 4.432169 8.173662 9.337276 7.230755 8.160546 39 H 6.776735 9.925405 11.033289 9.501229 10.452850 40 H 7.123164 8.896600 8.801281 9.049874 9.978461 41 H 4.920418 6.861142 6.532646 6.602170 7.519121 42 H 5.270185 6.508274 2.254861 3.352177 3.524765 43 H 4.698180 6.962341 3.828431 2.595862 2.698601 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173669 6.618686 6.149697 0.000000 10 N 15.666591 14.235633 13.682882 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805404 15.401111 12 C 1.323149 2.200119 1.340192 7.188618 14.596815 13 C 3.609627 2.432543 1.452941 4.917428 12.381524 14 C 4.478426 2.869705 2.437498 3.778672 11.382384 15 C 4.911418 3.727324 3.281424 3.578186 10.927074 16 C 5.527365 4.202516 4.193518 3.978676 11.037009 17 C 6.102132 5.145399 5.122094 4.764423 11.226993 18 C 6.364701 5.814760 5.491844 5.028410 11.068591 19 C 5.632782 5.336986 4.737346 4.990446 11.295165 20 C 4.746514 4.253750 3.529219 4.469502 11.371355 21 C 5.770691 4.327782 3.756944 2.409087 9.955450 22 C 7.078464 5.392362 5.045570 1.301664 8.877458 23 C 9.190194 7.256635 7.183303 2.307281 7.767153 24 C 9.293502 7.566183 7.257041 1.377053 6.865391 25 C 10.618748 8.979332 8.586961 2.459685 5.389610 26 C 11.799532 10.040442 9.745698 3.737184 4.831680 27 C 13.031822 11.342225 10.983292 4.876910 3.509229 28 C 13.201976 11.689295 11.194503 5.074799 2.595171 29 C 12.166703 10.801088 10.209801 4.230073 3.509819 30 C 10.841227 9.427654 8.869356 2.846575 4.832466 31 C 14.559385 13.095136 12.565318 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147451 33 H 2.151080 3.228110 2.128638 7.336156 14.520379 34 H 5.849514 4.196432 4.458593 4.075314 11.137864 35 H 7.394020 6.894886 6.575825 5.477521 10.799697 36 H 6.018218 4.873849 4.030770 2.576103 9.735298 37 H 10.051904 8.035401 8.076360 3.350222 7.729823 38 H 11.846290 9.955936 9.788971 4.091125 5.632961 39 H 13.943058 12.180168 11.882057 5.839033 3.491919 40 H 12.479749 11.274116 10.588519 4.862919 3.493085 41 H 10.062853 8.801989 8.150184 2.480892 5.648367 42 H 3.934185 3.308008 2.069213 4.966776 12.171062 43 H 4.155934 2.792368 2.085200 5.148973 12.511060 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612712 1.517837 0.000000 15 C 4.646108 4.114597 2.695599 1.577170 0.000000 16 C 5.023502 5.028193 3.891136 2.589680 1.476577 17 C 5.729975 5.714288 4.985019 3.826621 2.448591 18 C 6.294981 5.848167 5.306485 4.375992 2.812398 19 C 5.793003 4.945981 4.520627 3.905253 2.441831 20 C 4.866034 3.897350 3.187854 2.689580 1.467408 21 C 5.470624 4.786121 2.599128 1.467242 1.586395 22 C 6.606543 6.172167 3.887693 2.619524 2.679759 23 C 8.505423 8.404811 6.089222 4.792683 4.887776 24 C 8.791910 8.376173 6.050645 4.834763 4.713244 25 C 10.189393 9.647165 7.336214 6.189877 5.938323 26 C 11.280069 10.865396 8.500010 7.333260 7.179536 27 C 12.569756 12.058164 9.710942 8.584689 8.345137 28 C 12.873103 12.166512 9.906584 8.852499 8.463554 29 C 11.938608 11.099664 8.935309 7.939734 7.448339 30 C 10.575430 9.796386 7.606626 6.570271 6.119201 31 C 14.268199 13.502966 11.268616 10.247575 9.817593 32 H 1.080240 3.137376 4.463146 4.870842 5.412782 33 H 3.151286 1.079552 2.875822 4.062040 4.425342 34 H 5.110856 5.455495 4.160085 2.758308 2.217691 35 H 7.347056 6.895412 6.352689 5.385862 3.812644 36 H 5.942567 4.881516 2.756787 2.175435 2.211869 37 H 9.280285 9.329277 7.031056 5.733539 5.866024 38 H 11.216824 10.978829 8.584288 7.387200 7.378832 39 H 13.423970 12.994254 10.615644 9.476135 9.294975 40 H 12.359808 11.379298 9.330314 8.420086 7.827139 41 H 9.896455 8.990612 6.912653 5.949626 5.389599 42 H 4.146553 2.666689 1.086080 2.177712 2.915328 43 H 3.904362 3.175863 1.092818 2.119626 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783454 2.388954 1.353513 0.000000 20 C 2.439583 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741088 4.073766 3.658349 2.644543 22 C 3.098237 4.146138 4.664299 4.598898 3.857679 23 C 4.748977 5.607430 6.339016 6.638823 6.124099 24 C 4.809757 5.543459 5.970023 6.148280 5.720237 25 C 6.041466 6.588751 6.822933 7.024705 6.759735 26 C 7.159069 7.707312 8.050796 8.348220 8.088517 27 C 8.344836 8.780606 8.989546 9.289127 9.132429 28 C 8.572164 8.888428 8.870341 9.091339 9.043689 29 C 7.673816 7.948261 7.781393 7.900398 7.884840 30 C 6.367249 6.747468 6.681113 6.777081 6.655233 31 C 9.927121 10.166385 10.062737 10.287612 10.315211 32 H 5.548452 6.176944 6.868100 6.524742 5.706267 33 H 5.513197 6.114112 6.002658 4.920040 3.921030 34 H 1.082050 2.112227 3.396747 3.865422 3.430125 35 H 3.309939 2.181276 1.088777 2.160784 3.326651 36 H 3.477919 4.394924 4.392593 3.714906 2.709146 37 H 5.579770 6.383566 7.202143 7.607318 7.135656 38 H 7.262906 7.902117 8.425107 8.775503 8.434707 39 H 9.230568 9.676638 9.956414 10.306261 10.140985 40 H 8.131018 8.300712 7.946902 7.990718 8.072765 41 H 5.774494 6.114155 5.892930 5.864581 5.764144 42 H 4.309027 5.251015 5.278468 4.281193 2.974662 43 H 4.676383 5.872927 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721088 3.028426 2.508350 1.400610 27 C 7.279627 5.973847 4.409672 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950451 3.765419 2.422056 30 C 5.133137 4.137118 3.768404 2.486305 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295728 7.319564 9.048615 9.454144 10.879509 33 H 5.003239 6.456397 8.792694 8.603421 9.779701 34 H 2.953772 3.063590 4.300271 4.664202 5.988448 35 H 4.922219 5.323813 6.752763 6.298416 6.962148 36 H 1.085130 2.130200 4.480236 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288258 4.840342 2.737470 2.738096 2.162736 39 H 8.220317 6.865146 5.070783 4.653168 3.404471 40 H 6.953865 6.157733 5.889771 4.632817 3.404746 41 H 4.484835 3.744486 4.035273 2.679132 2.147664 42 H 2.758842 4.154226 6.486013 6.219158 7.372824 43 H 3.082747 4.119792 6.095444 6.159423 7.451193 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913057 13.228270 13.598818 12.713568 11.341180 33 H 11.051041 12.175650 12.169946 11.034675 9.786578 34 H 6.961546 8.220323 8.621852 7.868439 6.543186 35 H 8.143650 8.961573 8.749800 7.670181 6.702848 36 H 6.254993 7.325199 7.327618 6.258528 4.970870 37 H 2.922595 4.252579 5.282392 5.303584 4.304203 38 H 1.084262 2.131109 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735865 9.783578 8.717117 7.449067 43 H 8.517903 9.746555 10.031488 9.150091 7.832241 31 32 33 34 35 31 C 0.000000 32 H 15.006333 0.000000 33 H 13.458697 4.166948 0.000000 34 H 10.008318 5.504251 6.080793 0.000000 35 H 9.851777 7.882521 6.997074 4.191179 0.000000 36 H 8.645740 6.865463 4.864502 3.963298 5.177154 37 H 6.622023 9.745331 9.771034 5.005282 7.556346 38 H 4.582951 11.781796 11.257505 6.905974 8.587782 39 H 2.675670 14.045802 13.147926 9.025630 9.915768 40 H 2.676301 13.175510 11.220905 8.449629 7.757533 41 H 4.595917 10.706313 8.914796 6.106151 5.944966 42 H 11.092400 5.195671 2.573301 4.785174 6.271875 43 H 11.396398 4.810917 3.530594 4.754019 7.326709 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591399 2.279750 0.000000 39 H 8.313978 4.705975 2.453818 0.000000 40 H 6.590316 6.321178 4.956552 4.303159 0.000000 41 H 4.194381 4.776270 4.296246 4.955347 2.475364 42 H 2.491819 7.491428 8.824383 10.690021 8.997286 43 H 3.227433 6.971393 8.518698 10.596889 9.608737 41 42 43 41 H 0.000000 42 H 6.657317 0.000000 43 H 7.234703 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258413 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8522565597 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181091677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000014 0.000019 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3452 2682. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1226 324. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001316 -0.000000301 -0.000000160 2 9 -0.000000269 -0.000001674 0.000000004 3 9 -0.000001139 0.000001088 0.000000096 4 8 0.000001018 0.000000616 -0.000000041 5 1 0.000001227 0.000000839 -0.000000125 6 7 -0.000000057 0.000002003 0.000000088 7 7 0.000001239 0.000001271 -0.000000144 8 7 0.000000107 0.000001964 -0.000000033 9 7 0.000000066 -0.000000150 0.000000075 10 7 -0.000000997 -0.000001941 0.000000064 11 6 0.000000453 0.000001645 -0.000000163 12 6 -0.000000018 0.000002067 0.000000115 13 6 0.000000167 0.000001682 -0.000000059 14 6 0.000000557 0.000001038 -0.000000114 15 6 -0.000000334 0.000000082 -0.000000056 16 6 0.000000069 -0.000000543 0.000000064 17 6 -0.000000518 -0.000000835 0.000000076 18 6 -0.000001326 -0.000000970 0.000000060 19 6 -0.000001546 -0.000000055 0.000000102 20 6 -0.000000926 0.000000457 0.000000259 21 6 -0.000000081 0.000000515 0.000000013 22 6 0.000000406 0.000000056 -0.000000002 23 6 0.000001183 -0.000000710 -0.000000115 24 6 0.000000512 -0.000000532 -0.000000074 25 6 0.000000166 -0.000000882 -0.000000027 26 6 0.000000636 -0.000001216 -0.000000036 27 6 0.000000335 -0.000001544 -0.000000057 28 6 -0.000000430 -0.000001377 0.000000036 29 6 -0.000000912 -0.000001107 0.000000098 30 6 -0.000000580 -0.000000799 0.000000044 31 6 -0.000000777 -0.000001755 0.000000123 32 1 0.000001060 0.000001426 -0.000000116 33 1 -0.000000715 0.000002389 0.000000045 34 1 0.000000597 -0.000000608 -0.000000054 35 1 -0.000001607 -0.000001344 0.000000145 36 1 -0.000000402 0.000000940 0.000000006 37 1 0.000001654 -0.000001049 -0.000000170 38 1 0.000001210 -0.000001271 -0.000000109 39 1 0.000000669 -0.000001773 -0.000000055 40 1 -0.000001476 -0.000001021 0.000000152 41 1 -0.000000929 -0.000000539 0.000000094 42 1 -0.000000306 0.000001897 0.000000016 43 1 0.000000696 0.000002023 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000048 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -3.73D-11 DEPred=-2.77D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.42911302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77269 R23 2.79033 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 -0.00000 0.00000 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0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.834827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726214 5.241580 7.313071 2 9 0 -1.081857 8.017144 3.886788 3 9 0 3.941638 9.708354 4.064323 4 8 0 3.113923 5.632919 4.849590 5 1 0 3.282504 5.418424 3.910399 6 7 0 5.207459 7.486115 0.927577 7 7 0 4.350394 6.048704 2.434545 8 7 0 4.957716 7.084156 3.062231 9 7 0 2.066870 7.504842 8.473772 10 7 0 -0.539426 9.410679 15.374412 11 6 0 4.524261 6.338770 1.157639 12 6 0 5.457656 7.928362 2.149274 13 6 0 4.960710 7.154540 4.513463 14 6 0 3.562371 6.916853 5.053816 15 6 0 2.449993 8.030567 4.955206 16 6 0 1.092093 7.559596 4.616721 17 6 0 0.152586 8.435545 4.211221 18 6 0 0.395035 9.854169 4.354199 19 6 0 1.684705 10.264429 4.333313 20 6 0 2.693037 9.394713 4.472172 21 6 0 3.118935 7.538285 6.306807 22 6 0 2.337664 6.872040 7.368982 23 6 0 1.066123 5.465789 8.879125 24 6 0 1.345587 6.720386 9.345926 25 6 0 0.942364 7.281875 10.649965 26 6 0 0.409062 6.470535 11.659434 27 6 0 0.024212 7.012894 12.874885 28 6 0 0.175064 8.386303 13.099534 29 6 0 0.713381 9.206735 12.102149 30 6 0 1.092621 8.653096 10.889414 31 6 0 -0.219990 8.952803 14.357654 32 1 0 4.145288 5.699392 0.373741 33 1 0 5.983064 8.833426 2.414297 34 1 0 0.855996 6.507957 4.712343 35 1 0 -0.443611 10.491686 4.629299 36 1 0 3.764634 8.310656 6.711801 37 1 0 0.507898 4.673858 9.356450 38 1 0 0.300575 5.402594 11.506608 39 1 0 -0.386412 6.377478 13.651106 40 1 0 0.830867 10.269896 12.278338 41 1 0 1.509871 9.282251 10.112481 42 1 0 5.360166 8.120827 4.807221 43 1 0 5.603757 6.364774 4.909709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227660 0.000000 3 F 5.951012 5.303509 0.000000 4 O 2.854403 4.920984 4.232130 0.000000 5 H 3.745863 5.079523 4.343001 0.978013 0.000000 6 N 7.611277 6.970969 4.047200 4.816577 4.108287 7 N 5.598016 5.957609 4.026947 2.744847 1.927637 8 N 5.648658 6.166588 2.987143 2.949630 2.510057 9 N 2.566249 5.587250 5.273846 4.211307 5.162876 10 N 9.354130 11.584545 12.169086 11.763941 12.726699 11 C 6.849981 6.457070 4.488025 4.014696 3.157005 12 C 6.914279 6.766983 3.022267 4.248983 3.759340 13 C 4.686063 6.135912 2.786073 2.416388 2.488807 14 C 3.358905 4.913395 2.985870 1.375245 1.905523 15 C 3.723149 3.689940 2.415294 2.490116 2.933938 16 C 3.611871 2.338421 3.611400 2.802518 3.143471 17 C 4.722202 1.343193 3.999817 4.126953 4.357740 18 C 5.639409 2.402986 3.561416 5.045465 5.311334 19 C 5.840350 3.592150 2.339940 4.874432 5.120116 20 C 5.123862 4.060812 1.350450 3.804035 4.058809 21 C 2.868291 4.871596 3.227193 2.398733 3.203644 22 C 1.742240 5.012989 4.640925 2.912959 3.868788 23 C 1.714210 6.003886 7.032087 4.523114 5.440848 24 C 2.542488 6.113612 6.600209 4.952437 5.915379 25 C 3.988996 7.097793 7.632439 6.409296 7.373633 26 C 4.704901 8.064047 8.980438 7.375082 8.331336 27 C 6.080143 9.111410 10.011879 8.709535 9.670616 28 C 6.765982 9.305419 9.877749 9.180391 10.144195 29 C 6.299489 8.492948 8.676400 8.434120 9.383841 30 C 4.982982 7.359997 7.470765 7.048872 7.997834 31 C 8.196771 10.547858 11.128462 10.608482 11.571709 32 H 7.363138 6.710925 5.452857 4.593621 3.651203 33 H 7.417554 7.262758 2.766859 4.940229 4.603649 34 H 3.020724 2.591227 4.492623 2.425441 2.778154 35 H 6.282865 2.661211 4.490347 6.025960 6.335515 36 H 3.733084 5.617413 2.999005 3.325888 4.055283 37 H 2.445813 6.604702 8.071141 5.293670 6.157296 38 H 4.432170 8.173656 9.337265 7.230758 8.160549 39 H 6.776735 9.925424 11.033275 9.501231 10.452852 40 H 7.123166 8.896714 8.801265 9.049872 9.978462 41 H 4.920419 6.861254 6.532631 6.602168 7.519123 42 H 5.270195 6.508272 2.254853 3.352176 3.524762 43 H 4.698197 6.962336 3.828426 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149695 0.000000 10 N 15.666578 14.235638 13.682876 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401110 12 C 1.323149 2.200119 1.340192 7.188607 14.596799 13 C 3.609626 2.432542 1.452941 4.917425 12.381513 14 C 4.478417 2.869712 2.437497 3.778671 11.382382 15 C 4.911399 3.727336 3.281421 3.578195 10.927086 16 C 5.527333 4.202524 4.193509 3.978697 11.037042 17 C 6.102087 5.145403 5.122080 4.764455 11.227048 18 C 6.364656 5.814765 5.491832 5.028444 11.068650 19 C 5.632748 5.336998 4.737339 4.990468 11.295199 20 C 4.746495 4.253766 3.529218 4.469507 11.371364 21 C 5.770681 4.327789 3.756943 2.409086 9.955447 22 C 7.078454 5.392368 5.045570 1.301664 8.877457 23 C 9.190184 7.256641 7.183304 2.307280 7.767155 24 C 9.293492 7.566188 7.257040 1.377053 6.865391 25 C 10.618737 8.979338 8.586959 2.459684 5.389611 26 C 11.799524 10.040449 9.745701 3.737186 4.831681 27 C 13.031813 11.342231 10.983293 4.876911 3.509230 28 C 13.201964 11.689300 11.194499 5.074798 2.595171 29 C 12.166689 10.801093 10.209792 4.230070 3.509818 30 C 10.841214 9.427659 8.869347 2.846572 4.832465 31 C 14.559373 13.095142 12.565312 6.476603 1.159951 32 H 2.151121 2.100237 3.131388 8.555114 16.147456 33 H 2.151080 3.228111 2.128638 7.336139 14.520354 34 H 5.849485 4.196438 4.458586 4.075334 11.137896 35 H 7.393970 6.894891 6.575812 5.477566 10.799778 36 H 6.018211 4.873856 4.030771 2.576097 9.735287 37 H 10.051893 8.035406 8.076361 3.350222 7.729827 38 H 11.846285 9.955944 9.788980 4.091130 5.632961 39 H 13.943050 12.180175 11.882061 5.839035 3.491920 40 H 12.479734 11.274120 10.588505 4.862915 3.493084 41 H 10.062838 8.801994 8.150171 2.480886 5.648366 42 H 3.934185 3.308009 2.069213 4.966772 12.171049 43 H 4.155940 2.792358 2.085199 5.148967 12.511045 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612703 1.517837 0.000000 15 C 4.646104 4.114576 2.695600 1.577171 0.000000 16 C 5.023489 5.028163 3.891134 2.589680 1.476576 17 C 5.729954 5.714247 4.985015 3.826620 2.448591 18 C 6.294961 5.848125 5.306482 4.375992 2.812398 19 C 5.792995 4.945947 4.520627 3.905255 2.441834 20 C 4.866036 3.897327 3.187854 2.689580 1.467407 21 C 5.470622 4.786111 2.599130 1.467242 1.586396 22 C 6.606540 6.172157 3.887694 2.619525 2.679761 23 C 8.505419 8.404803 6.089227 4.792684 4.887773 24 C 8.791908 8.376164 6.050644 4.834763 4.713249 25 C 10.189392 9.647153 7.336210 6.189876 5.938331 26 C 11.280068 10.865390 8.500015 7.333263 7.179539 27 C 12.569755 12.058156 9.710945 8.584690 8.345142 28 C 12.873103 12.166499 9.906577 8.852497 8.463565 29 C 11.938607 11.099645 8.935293 7.939730 7.448355 30 C 10.575429 9.796367 7.606611 6.570267 6.119218 31 C 14.268199 13.502951 11.268607 10.247573 9.817605 32 H 1.080240 3.137377 4.463145 4.870842 5.412783 33 H 3.151287 1.079552 2.875824 4.062027 4.425312 34 H 5.110843 5.455470 4.160084 2.758309 2.217691 35 H 7.347034 6.895369 6.352688 5.385865 3.812646 36 H 5.942566 4.881509 2.756790 2.175434 2.211868 37 H 9.280280 9.329270 7.031062 5.733540 5.866019 38 H 11.216823 10.978830 8.584303 7.387206 7.378829 39 H 13.423968 12.994249 10.615651 9.476138 9.294976 40 H 12.359808 11.379275 9.330290 8.420079 7.827160 41 H 9.896455 8.990589 6.912629 5.949618 5.389622 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904360 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639115 3.741093 4.073773 3.658354 2.644541 22 C 3.098245 4.146150 4.664313 4.598906 3.857677 23 C 4.748977 5.607434 6.339021 6.638824 6.124093 24 C 4.809773 5.543484 5.970049 6.148295 5.720238 25 C 6.041489 6.588788 6.822971 7.024727 6.759739 26 C 7.159077 7.707329 8.050815 8.348230 8.088516 27 C 8.344850 8.780631 8.989574 9.289142 9.132429 28 C 8.572194 8.888478 8.870395 9.091370 9.043697 29 C 7.673860 7.948332 7.781468 7.900443 7.884854 30 C 6.367293 6.747537 6.681185 6.777124 6.655247 31 C 9.927153 10.166439 10.062794 10.287645 10.315220 32 H 5.548444 6.176929 6.868087 6.524740 5.706274 33 H 5.513158 6.114059 6.002600 4.919988 3.920991 34 H 1.082049 2.112227 3.396747 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394928 4.392598 3.714907 2.709139 37 H 5.579767 6.383566 7.202143 7.607316 7.135648 38 H 7.262899 7.902111 8.425105 8.775501 8.434701 39 H 9.230574 9.676651 9.956431 10.306269 10.140983 40 H 8.131073 8.300800 7.946997 7.990775 8.072784 41 H 5.774552 6.114246 5.893026 5.864641 5.764166 42 H 4.309027 5.251014 5.278468 4.281194 2.974662 43 H 4.676382 5.872924 6.294065 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093777 4.721090 3.028426 2.508351 1.400610 27 C 7.279629 5.973848 4.409673 3.779569 2.421904 28 C 7.451621 6.309442 5.209150 4.270243 2.794440 29 C 6.492797 5.521953 4.950454 3.765420 2.422057 30 C 5.133131 4.137116 3.768407 2.486306 1.400057 31 C 8.829803 7.727400 6.620245 5.705448 4.229660 32 H 6.295728 7.319563 9.048611 9.454144 10.879511 33 H 5.003225 6.456383 8.792683 8.603406 9.779683 34 H 2.953774 3.063597 4.300271 4.664216 5.988470 35 H 4.922230 5.323832 6.752774 6.298453 6.962201 36 H 1.085130 2.130199 4.480236 3.913995 4.953053 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288264 4.840346 2.737467 2.738097 2.162736 39 H 8.220320 6.865148 5.070783 4.653169 3.404471 40 H 6.953858 6.157730 5.889774 4.632817 3.404746 41 H 4.484825 3.744482 4.035277 2.679132 2.147664 42 H 2.758846 4.154228 6.486018 6.219157 7.372820 43 H 3.082750 4.119794 6.095453 6.159423 7.451188 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913056 13.228271 13.598822 12.713575 11.341186 33 H 11.051032 12.175637 12.169925 11.034645 9.786549 34 H 6.961553 8.220335 8.621880 7.868480 6.543227 35 H 8.143679 8.961615 8.749873 7.670282 6.702944 36 H 6.254996 7.325199 7.327610 6.258510 4.970851 37 H 2.922593 4.252579 5.282395 5.303589 4.304209 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613345 9.735868 9.783569 8.717097 7.449048 43 H 8.517912 9.746558 10.031476 9.150066 7.832217 31 32 33 34 35 31 C 0.000000 32 H 15.006337 0.000000 33 H 13.458674 4.166949 0.000000 34 H 10.008349 5.504242 6.080761 0.000000 35 H 9.851856 7.882503 6.997015 4.191179 0.000000 36 H 8.645730 6.865465 4.864490 3.963299 5.177165 37 H 6.622027 9.745326 9.771025 5.005279 7.556352 38 H 4.582951 11.781792 11.257505 6.905965 8.587785 39 H 2.675670 14.045800 13.147919 9.025634 9.915794 40 H 2.676301 13.175519 11.220868 8.449680 7.757660 41 H 4.595917 10.706323 8.914759 6.106206 5.945091 42 H 11.092389 5.195673 2.573302 4.785175 6.271878 43 H 11.396385 4.810912 3.530609 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591411 2.279741 0.000000 39 H 8.313983 4.705972 2.453817 0.000000 40 H 6.590291 6.321184 4.956552 4.303159 0.000000 41 H 4.194350 4.776276 4.296246 4.955347 2.475364 42 H 2.491823 7.491434 8.824400 10.690029 8.997257 43 H 3.227440 6.971404 8.518721 10.596900 9.608701 41 42 43 41 H 0.000000 42 H 6.657286 0.000000 43 H 7.234667 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258406 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8520577200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8179103340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000007 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2503 1724. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001354 -0.000000237 -0.000000079 2 9 -0.000000244 -0.000001672 0.000000039 3 9 -0.000001230 0.000001225 0.000000136 4 8 0.000001158 0.000000700 -0.000000167 5 1 0.000001219 0.000000695 -0.000000101 6 7 0.000000112 0.000002084 -0.000000122 7 7 0.000000454 0.000001639 -0.000000003 8 7 0.000000517 0.000001554 -0.000000076 9 7 -0.000000029 -0.000000131 -0.000000134 10 7 -0.000001024 -0.000001978 0.000000132 11 6 0.000001022 0.000001547 0.000000059 12 6 -0.000000447 0.000002144 -0.000000062 13 6 0.000000278 0.000001700 0.000000033 14 6 0.000000169 0.000000747 0.000000046 15 6 -0.000000169 0.000000445 0.000000172 16 6 -0.000000068 -0.000000412 -0.000000076 17 6 -0.000000372 -0.000001135 0.000000010 18 6 -0.000001167 -0.000000710 0.000000171 19 6 -0.000001476 -0.000000354 0.000000182 20 6 -0.000001185 0.000000491 -0.000000115 21 6 0.000000188 0.000000578 -0.000000046 22 6 0.000000367 0.000000128 -0.000000059 23 6 0.000001205 -0.000000698 -0.000000091 24 6 0.000000474 -0.000000644 -0.000000005 25 6 0.000000193 -0.000000866 0.000000001 26 6 0.000000628 -0.000001213 -0.000000088 27 6 0.000000340 -0.000001460 0.000000009 28 6 -0.000000439 -0.000001519 0.000000035 29 6 -0.000000917 -0.000001064 0.000000087 30 6 -0.000000593 -0.000000847 0.000000070 31 6 -0.000000738 -0.000001663 0.000000027 32 1 0.000001037 0.000001475 -0.000000094 33 1 -0.000000707 0.000002357 0.000000062 34 1 0.000000600 -0.000000644 -0.000000052 35 1 -0.000001652 -0.000001337 0.000000165 36 1 -0.000000383 0.000000858 0.000000060 37 1 0.000001636 -0.000001075 -0.000000126 38 1 0.000001269 -0.000001307 -0.000000101 39 1 0.000000726 -0.000001783 -0.000000054 40 1 -0.000001531 -0.000001028 0.000000126 41 1 -0.000000975 -0.000000524 0.000000075 42 1 -0.000000281 0.000001899 0.000000029 43 1 0.000000680 0.000002032 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000891 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 0.000000058 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -1.18D-11 DEPred=-1.83D-11 R= 6.44D-01 Trust test= 6.44D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.64146359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 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2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 -0.00000 0.00000 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0.00000 0.00000 -0.23587 D60 -2.57319 0.00000 0.00000 -0.00000 -0.00000 -2.57319 D61 2.28093 0.00000 0.00000 0.00000 0.00000 2.28093 D62 -0.05639 -0.00000 0.00000 0.00000 0.00000 -0.05639 D63 3.12898 0.00000 0.00000 0.00000 0.00000 3.12899 D64 -0.20703 -0.00000 0.00000 -0.00000 -0.00000 -0.20703 D65 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.84899 0.00000 0.00000 0.00000 0.00000 -2.84899 D68 0.46128 -0.00000 0.00000 0.00000 0.00000 0.46128 D69 0.48345 0.00000 0.00000 0.00000 0.00000 0.48346 D70 -2.48946 0.00000 0.00000 0.00000 0.00000 -2.48946 D71 -0.25036 -0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71138 0.00000 0.00000 -0.00000 -0.00000 2.71138 D73 2.79354 0.00000 0.00000 -0.00000 -0.00000 2.79354 D74 -0.24760 -0.00000 0.00000 -0.00000 -0.00000 -0.24760 D75 -0.05206 0.00000 0.00000 0.00004 0.00004 -0.05202 D76 3.07271 0.00000 0.00000 0.00004 0.00004 3.07275 D77 1.28434 0.00000 0.00000 0.00004 0.00004 1.28438 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.922211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726254 5.241561 7.313084 2 9 0 -1.081856 8.017208 3.886848 3 9 0 3.941665 9.708346 4.064321 4 8 0 3.113903 5.632917 4.849577 5 1 0 3.282477 5.418425 3.910382 6 7 0 5.207454 7.486100 0.927563 7 7 0 4.350361 6.048702 2.434527 8 7 0 4.957706 7.084139 3.062216 9 7 0 2.066873 7.504839 8.473766 10 7 0 -0.539486 9.410685 15.374382 11 6 0 4.524235 6.338766 1.157622 12 6 0 5.457659 7.928339 2.149260 13 6 0 4.960709 7.154515 4.513448 14 6 0 3.562370 6.916842 5.053809 15 6 0 2.450009 8.030576 4.955219 16 6 0 1.092098 7.559625 4.616749 17 6 0 0.152598 8.435590 4.211267 18 6 0 0.395068 9.854209 4.354252 19 6 0 1.684744 10.264450 4.333349 20 6 0 2.693066 9.394720 4.472188 21 6 0 3.118956 7.538272 6.306809 22 6 0 2.337680 6.872031 7.368984 23 6 0 1.066156 5.465774 8.879134 24 6 0 1.345599 6.720379 9.345925 25 6 0 0.942361 7.281872 10.649958 26 6 0 0.409129 6.470521 11.659453 27 6 0 0.024265 7.012883 12.874899 28 6 0 0.175032 8.386306 13.099514 29 6 0 0.713280 9.206750 12.102102 30 6 0 1.092536 8.653108 10.889373 31 6 0 -0.220038 8.952810 14.357628 32 1 0 4.145248 5.699399 0.373723 33 1 0 5.983086 8.833391 2.414287 34 1 0 0.855987 6.507989 4.712368 35 1 0 -0.443564 10.491737 4.629371 36 1 0 3.764673 8.310628 6.711805 37 1 0 0.507938 4.673841 9.356465 38 1 0 0.300712 5.402568 11.506654 39 1 0 -0.386304 6.377457 13.651141 40 1 0 0.830701 10.269923 12.278265 41 1 0 1.509734 9.282272 10.112418 42 1 0 5.360178 8.120796 4.807208 43 1 0 5.603749 6.364739 4.909687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227695 0.000000 3 F 5.951023 5.303509 0.000000 4 O 2.854400 4.920984 4.232132 0.000000 5 H 3.745863 5.079530 4.343000 0.978013 0.000000 6 N 7.611281 6.971002 4.047203 4.816579 4.108288 7 N 5.598011 5.957619 4.026941 2.744844 1.927634 8 N 5.648651 6.166599 2.987142 2.949629 2.510056 9 N 2.566249 5.587203 5.273850 4.211308 5.162876 10 N 9.354127 11.584445 12.169092 11.763941 12.726697 11 C 6.849983 6.457097 4.488023 4.014696 3.157005 12 C 6.914278 6.767006 3.022271 4.248984 3.759340 13 C 4.686049 6.135915 2.786075 2.416389 2.488807 14 C 3.358901 4.913394 2.985874 1.375245 1.905524 15 C 3.723164 3.689941 2.415295 2.490118 2.933943 16 C 3.611897 2.338421 3.611400 2.802519 3.143478 17 C 4.722233 1.343193 3.999816 4.126954 4.357747 18 C 5.639439 2.402987 3.561416 5.045466 5.311341 19 C 5.840373 3.592149 2.339940 4.874432 5.120118 20 C 5.123880 4.060813 1.350450 3.804035 4.058812 21 C 2.868291 4.871592 3.227201 2.398735 3.203646 22 C 1.742240 5.012976 4.640932 2.912960 3.868790 23 C 1.714210 6.003889 7.032098 4.523112 5.440847 24 C 2.542488 6.113577 6.600216 4.952436 5.915378 25 C 3.988996 7.097734 7.632445 6.409296 7.373632 26 C 4.704900 8.064035 8.980443 7.375080 8.331334 27 C 6.080142 9.111379 10.011884 8.709533 9.670615 28 C 6.765980 9.305332 9.877754 9.180391 10.144194 29 C 6.299487 8.492815 8.676404 8.434121 9.383840 30 C 4.982980 7.359871 7.470769 7.048874 7.997832 31 C 8.196769 10.547763 11.128467 10.608482 11.571708 32 H 7.363143 6.710954 5.452854 4.593621 3.651203 33 H 7.417552 7.262781 2.766868 4.940231 4.603649 34 H 3.020750 2.591228 4.492623 2.425441 2.778162 35 H 6.282896 2.661212 4.490347 6.025961 6.335521 36 H 3.733077 5.617412 2.999019 3.325888 4.055283 37 H 2.445814 6.604715 8.071153 5.293668 6.157295 38 H 4.432169 8.173694 9.337269 7.230753 8.160546 39 H 6.776735 9.925422 11.033280 9.501228 10.452851 40 H 7.123163 8.896542 8.801269 9.049875 9.978461 41 H 4.920417 6.861082 6.532635 6.602171 7.519121 42 H 5.270181 6.508271 2.254857 3.352176 3.524762 43 H 4.698171 6.962339 3.828429 2.595863 2.698597 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173664 6.618691 6.149698 0.000000 10 N 15.666586 14.235638 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805404 15.401111 12 C 1.323149 2.200119 1.340192 7.188613 14.596813 13 C 3.609627 2.432542 1.452941 4.917431 12.381531 14 C 4.478422 2.869710 2.437498 3.778672 11.382385 15 C 4.911413 3.727338 3.281425 3.578179 10.927064 16 C 5.527355 4.202530 4.193517 3.978665 11.036990 17 C 6.102115 5.145411 5.122090 4.764415 11.226973 18 C 6.364684 5.814772 5.491841 5.028407 11.068576 19 C 5.632769 5.337000 4.737345 4.990444 11.295155 20 C 4.746508 4.253766 3.529221 4.469496 11.371344 21 C 5.770687 4.327787 3.756943 2.409087 9.955451 22 C 7.078459 5.392366 5.045570 1.301664 8.877458 23 C 9.190188 7.256636 7.183301 2.307281 7.767152 24 C 9.293496 7.566185 7.257041 1.377053 6.865391 25 C 10.618742 8.979336 8.586963 2.459685 5.389610 26 C 11.799525 10.040443 9.745695 3.737182 4.831680 27 C 13.031816 11.342227 10.983290 4.876908 3.509229 28 C 13.201971 11.689299 11.194506 5.074799 2.595171 29 C 12.166699 10.801094 10.209808 4.230075 3.509819 30 C 10.841223 9.427660 8.869362 2.846578 4.832466 31 C 14.559380 13.095141 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147450 33 H 2.151080 3.228110 2.128638 7.336148 14.520375 34 H 5.849506 4.196445 4.458593 4.075300 11.137842 35 H 7.394001 6.894898 6.575821 5.477521 10.799682 36 H 6.018216 4.873853 4.030770 2.576107 9.735304 37 H 10.051897 8.035402 8.076357 3.350222 7.729820 38 H 11.846282 9.955934 9.788964 4.091121 5.632961 39 H 13.943051 12.180169 11.882053 5.839031 3.491918 40 H 12.479746 11.274124 10.588529 4.862922 3.493085 41 H 10.062850 8.801997 8.150194 2.480897 5.648367 42 H 3.934185 3.308009 2.069213 4.966781 12.171073 43 H 4.155937 2.792361 2.085199 5.148979 12.511074 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054582 3.612707 1.517837 0.000000 15 C 4.646114 4.114586 2.695600 1.577172 0.000000 16 C 5.023507 5.028178 3.891135 2.589679 1.476576 17 C 5.729976 5.714268 4.985017 3.826620 2.448591 18 C 6.294982 5.848145 5.306483 4.375993 2.812398 19 C 5.793008 4.945963 4.520627 3.905255 2.441832 20 C 4.866043 3.897338 3.187855 2.689582 1.467407 21 C 5.470626 4.786115 2.599127 1.467242 1.586395 22 C 6.606543 6.172161 3.887693 2.619524 2.679758 23 C 8.505421 8.404804 6.089220 4.792682 4.887777 24 C 8.791909 8.376168 6.050646 4.834763 4.713240 25 C 10.189392 9.647160 7.336217 6.189877 5.938317 26 C 11.280067 10.865388 8.500007 7.333258 7.179535 27 C 12.569755 12.058157 9.710942 8.584687 8.345134 28 C 12.873102 12.166509 9.906590 8.852499 8.463545 29 C 11.938608 11.099663 8.935322 7.939737 7.448325 30 C 10.575429 9.796385 7.606638 6.570274 6.119187 31 C 14.268199 13.502963 11.268623 10.247576 9.817584 32 H 1.080240 3.137376 4.463145 4.870844 5.412793 33 H 3.151286 1.079551 2.875823 4.062032 4.425323 34 H 5.110861 5.455484 4.160085 2.758306 2.217691 35 H 7.347056 6.895390 6.352689 5.385864 3.812644 36 H 5.942569 4.881512 2.756786 2.175434 2.211869 37 H 9.280283 9.329271 7.031054 5.733538 5.866027 38 H 11.216821 10.978818 8.584277 7.387195 7.378834 39 H 13.423968 12.994245 10.615640 9.476133 9.294974 40 H 12.359809 11.379301 9.330332 8.420090 7.827121 41 H 9.896455 8.990614 6.912673 5.949630 5.389579 42 H 4.146554 2.666689 1.086079 2.177712 2.915327 43 H 3.904359 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783454 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639112 3.741090 4.073771 3.658354 2.644544 22 C 3.098235 4.146140 4.664305 4.598903 3.857678 23 C 4.748981 5.607440 6.339029 6.638833 6.124102 24 C 4.809751 5.543457 5.970025 6.148282 5.720234 25 C 6.041455 6.588743 6.822929 7.024703 6.759729 26 C 7.159070 7.707320 8.050808 8.348227 8.088516 27 C 8.344833 8.780608 8.989552 9.289131 9.132425 28 C 8.572147 8.888412 8.870330 9.091331 9.043679 29 C 7.673789 7.948228 7.781365 7.900379 7.884825 30 C 6.367222 6.747436 6.681086 6.777062 6.655219 31 C 9.927104 10.166367 10.062723 10.287602 10.315201 32 H 5.548462 6.176952 6.868108 6.524753 5.706281 33 H 5.513173 6.114080 6.002623 4.920007 3.921004 34 H 1.082050 2.112227 3.396746 3.865423 3.430126 35 H 3.309939 2.181276 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392600 3.714913 2.709147 37 H 5.579776 6.383579 7.202159 7.607330 7.135660 38 H 7.262918 7.902141 8.425133 8.775519 8.434710 39 H 9.230571 9.676650 9.956430 10.306270 10.140985 40 H 8.130982 8.300666 7.946859 7.990688 8.072745 41 H 5.774454 6.114105 5.892883 5.864550 5.764123 42 H 4.309025 5.251013 5.278467 4.281193 2.974661 43 H 4.676383 5.872926 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451624 6.309442 5.209147 4.270242 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705447 4.229659 32 H 6.295731 7.319565 9.048614 9.454144 10.879509 33 H 5.003229 6.456387 8.792685 8.603413 9.779693 34 H 2.953769 3.063584 4.300270 4.664191 5.988433 35 H 4.922226 5.323822 6.752781 6.298423 6.962147 36 H 1.085130 2.130200 4.480235 3.914000 4.953063 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288252 4.840338 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953870 6.157735 5.889768 4.632817 3.404746 41 H 4.484841 3.744488 4.035270 2.679132 2.147664 42 H 2.758842 4.154227 6.486012 6.219161 7.372830 43 H 3.082746 4.119792 6.095441 6.159426 7.451200 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913057 13.228270 13.598817 12.713567 11.341179 33 H 11.051030 12.175640 12.169940 11.034673 9.786575 34 H 6.961543 8.220315 8.621832 7.868408 6.543155 35 H 8.143668 8.961586 8.749790 7.670149 6.702819 36 H 6.254990 7.325198 7.327624 6.258541 4.970883 37 H 2.922598 4.252580 5.282390 5.303580 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613336 9.735865 9.783587 8.717134 7.449084 43 H 8.517900 9.746555 10.031499 9.150112 7.832261 31 32 33 34 35 31 C 0.000000 32 H 15.006332 0.000000 33 H 13.458692 4.166948 0.000000 34 H 10.008297 5.504262 6.080774 0.000000 35 H 9.851763 7.882528 6.997038 4.191178 0.000000 36 H 8.645746 6.865467 4.864494 3.963295 5.177164 37 H 6.622020 9.745329 9.771026 5.005284 7.556368 38 H 4.582951 11.781796 11.257489 6.905983 8.587818 39 H 2.675669 14.045803 13.147914 9.025630 9.915792 40 H 2.676301 13.175508 11.220907 8.449590 7.757482 41 H 4.595917 10.706311 8.914797 6.106110 5.944913 42 H 11.092410 5.195672 2.573301 4.785173 6.271875 43 H 11.396411 4.810912 3.530603 4.754019 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591389 2.279759 0.000000 39 H 8.313973 4.705978 2.453819 0.000000 40 H 6.590334 6.321172 4.956552 4.303159 0.000000 41 H 4.194403 4.776264 4.296245 4.955347 2.475364 42 H 2.491819 7.491426 8.824371 10.690016 8.997310 43 H 3.227431 6.971389 8.518682 10.596883 9.608766 41 42 43 41 H 0.000000 42 H 6.657342 0.000000 43 H 7.234734 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258415 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8523857028 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8182383069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000024 0.000027 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 472. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 472. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3201 1151. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001322 -0.000000247 -0.000000138 2 9 -0.000000297 -0.000001683 -0.000000005 3 9 -0.000001182 0.000001076 0.000000108 4 8 0.000000974 0.000000512 -0.000000010 5 1 0.000001212 0.000000862 -0.000000142 6 7 -0.000000076 0.000001946 0.000000053 7 7 0.000001221 0.000001277 -0.000000119 8 7 0.000000041 0.000001927 -0.000000042 9 7 0.000000123 -0.000000152 0.000000115 10 7 -0.000000990 -0.000001952 0.000000031 11 6 0.000000461 0.000001744 -0.000000200 12 6 0.000000065 0.000002034 0.000000141 13 6 0.000000195 0.000001630 -0.000000046 14 6 0.000000719 0.000001307 -0.000000123 15 6 -0.000000414 -0.000000107 -0.000000142 16 6 0.000000117 -0.000000550 0.000000059 17 6 -0.000000511 -0.000000777 0.000000116 18 6 -0.000001411 -0.000001067 0.000000087 19 6 -0.000001496 0.000000063 0.000000144 20 6 -0.000000808 0.000000401 0.000000200 21 6 -0.000000241 0.000000502 0.000000107 22 6 0.000000473 0.000000021 -0.000000053 23 6 0.000001162 -0.000000726 -0.000000094 24 6 0.000000508 -0.000000542 -0.000000083 25 6 0.000000180 -0.000000890 -0.000000020 26 6 0.000000639 -0.000001227 -0.000000016 27 6 0.000000341 -0.000001583 -0.000000099 28 6 -0.000000436 -0.000001359 0.000000046 29 6 -0.000000890 -0.000001111 0.000000084 30 6 -0.000000592 -0.000000772 0.000000035 31 6 -0.000000792 -0.000001730 0.000000173 32 1 0.000001065 0.000001429 -0.000000108 33 1 -0.000000713 0.000002410 0.000000037 34 1 0.000000602 -0.000000604 -0.000000041 35 1 -0.000001621 -0.000001336 0.000000121 36 1 -0.000000417 0.000000979 -0.000000019 37 1 0.000001639 -0.000001057 -0.000000174 38 1 0.000001188 -0.000001270 -0.000000121 39 1 0.000000653 -0.000001782 -0.000000057 40 1 -0.000001469 -0.000001011 0.000000150 41 1 -0.000000922 -0.000000533 0.000000102 42 1 -0.000000304 0.000001914 0.000000017 43 1 0.000000682 0.000002035 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000059 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -5.46D-12 DEPred=-2.92D-11 R= 1.87D-01 Trust test= 1.87D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.75040570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50063 0.49937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 0.00000 -0.00000 2.98042 R22 2.77269 0.00000 0.00000 -0.00000 0.00000 2.77269 R23 2.79033 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 -0.00000 0.00000 2.58417 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 0.00000 2.64572 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 -0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 -0.00000 0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 -0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 -0.00000 0.00000 -0.00000 1.86623 A3 1.79424 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.217440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726236 5.241569 7.313078 2 9 0 -1.081856 8.017176 3.886819 3 9 0 3.941652 9.708350 4.064324 4 8 0 3.113914 5.632918 4.849584 5 1 0 3.282491 5.418424 3.910391 6 7 0 5.207454 7.486108 0.927569 7 7 0 4.350376 6.048703 2.434535 8 7 0 4.957711 7.084147 3.062223 9 7 0 2.066873 7.504840 8.473770 10 7 0 -0.539458 9.410683 15.374396 11 6 0 4.524246 6.338768 1.157630 12 6 0 5.457656 7.928351 2.149266 13 6 0 4.960710 7.154527 4.513455 14 6 0 3.562371 6.916847 5.053813 15 6 0 2.450001 8.030571 4.955213 16 6 0 1.092096 7.559611 4.616736 17 6 0 0.152593 8.435567 4.211245 18 6 0 0.395052 9.854189 4.354226 19 6 0 1.684726 10.264439 4.333332 20 6 0 2.693053 9.394716 4.472181 21 6 0 3.118947 7.538278 6.306808 22 6 0 2.337673 6.872035 7.368983 23 6 0 1.066141 5.465781 8.879130 24 6 0 1.345594 6.720382 9.345926 25 6 0 0.942363 7.281873 10.649962 26 6 0 0.409096 6.470528 11.659443 27 6 0 0.024238 7.012889 12.874891 28 6 0 0.175047 8.386305 13.099523 29 6 0 0.713329 9.206743 12.102125 30 6 0 1.092578 8.653102 10.889393 31 6 0 -0.220016 8.952807 14.357640 32 1 0 4.145266 5.699396 0.373732 33 1 0 5.983073 8.833409 2.414291 34 1 0 0.855992 6.507973 4.712357 35 1 0 -0.443587 10.491712 4.629336 36 1 0 3.764655 8.310642 6.711803 37 1 0 0.507919 4.673849 9.356458 38 1 0 0.300644 5.402581 11.506631 39 1 0 -0.386359 6.377468 13.651123 40 1 0 0.830782 10.269909 12.278300 41 1 0 1.509802 9.282261 10.112449 42 1 0 5.360173 8.120810 4.807214 43 1 0 5.603753 6.364756 4.909697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227678 0.000000 3 F 5.951017 5.303509 0.000000 4 O 2.854402 4.920984 4.232131 0.000000 5 H 3.745863 5.079526 4.343001 0.978013 0.000000 6 N 7.611278 6.970983 4.047201 4.816578 4.108287 7 N 5.598014 5.957614 4.026945 2.744845 1.927636 8 N 5.648654 6.166593 2.987143 2.949629 2.510057 9 N 2.566249 5.587226 5.273847 4.211308 5.162876 10 N 9.354128 11.584493 12.169088 11.763941 12.726698 11 C 6.849982 6.457082 4.488025 4.014696 3.157005 12 C 6.914278 6.766993 3.022269 4.248983 3.759340 13 C 4.686056 6.135913 2.786074 2.416388 2.488807 14 C 3.358903 4.913394 2.985872 1.375245 1.905523 15 C 3.723157 3.689940 2.415295 2.490116 2.933941 16 C 3.611885 2.338421 3.611400 2.802518 3.143474 17 C 4.722218 1.343193 3.999817 4.126953 4.357744 18 C 5.639425 2.402986 3.561416 5.045465 5.311337 19 C 5.840362 3.592150 2.339940 4.874432 5.120117 20 C 5.123871 4.060813 1.350450 3.804035 4.058811 21 C 2.868291 4.871594 3.227196 2.398734 3.203645 22 C 1.742240 5.012983 4.640928 2.912960 3.868789 23 C 1.714210 6.003888 7.032092 4.523113 5.440847 24 C 2.542488 6.113594 6.600211 4.952436 5.915379 25 C 3.988996 7.097762 7.632441 6.409296 7.373633 26 C 4.704901 8.064040 8.980440 7.375081 8.331335 27 C 6.080143 9.111393 10.011881 8.709534 9.670615 28 C 6.765981 9.305373 9.877750 9.180391 10.144194 29 C 6.299488 8.492880 8.676401 8.434120 9.383840 30 C 4.982981 7.359932 7.470766 7.048872 7.997833 31 C 8.196770 10.547808 11.128463 10.608482 11.571708 32 H 7.363141 6.710938 5.452856 4.593621 3.651203 33 H 7.417553 7.262767 2.766862 4.940230 4.603649 34 H 3.020737 2.591228 4.492623 2.425441 2.778158 35 H 6.282882 2.661212 4.490347 6.025961 6.335518 36 H 3.733080 5.617412 2.999011 3.325888 4.055283 37 H 2.445813 6.604708 8.071147 5.293669 6.157295 38 H 4.432169 8.173674 9.337266 7.230755 8.160547 39 H 6.776735 9.925422 11.033276 9.501229 10.452851 40 H 7.123164 8.896626 8.801265 9.049874 9.978462 41 H 4.920418 6.861166 6.532631 6.602169 7.519122 42 H 5.270188 6.508272 2.254855 3.352176 3.524762 43 H 4.698184 6.962337 3.828428 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618692 6.149696 0.000000 10 N 15.666582 14.235638 13.682881 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401110 12 C 1.323149 2.200119 1.340192 7.188610 14.596806 13 C 3.609627 2.432542 1.452941 4.917428 12.381523 14 C 4.478419 2.869711 2.437497 3.778671 11.382384 15 C 4.911404 3.727337 3.281423 3.578187 10.927074 16 C 5.527342 4.202527 4.193513 3.978681 11.037015 17 C 6.102099 5.145406 5.122084 4.764435 11.227009 18 C 6.364667 5.814768 5.491836 5.028425 11.068611 19 C 5.632757 5.336999 4.737342 4.990455 11.295175 20 C 4.746500 4.253766 3.529219 4.469501 11.371353 21 C 5.770684 4.327788 3.756943 2.409087 9.955450 22 C 7.078456 5.392367 5.045570 1.301664 8.877457 23 C 9.190185 7.256638 7.183302 2.307281 7.767154 24 C 9.293493 7.566187 7.257040 1.377053 6.865391 25 C 10.618739 8.979337 8.586961 2.459685 5.389611 26 C 11.799524 10.040446 9.745698 3.737184 4.831680 27 C 13.031813 11.342229 10.983292 4.876910 3.509230 28 C 13.201967 11.689300 11.194503 5.074799 2.595171 29 C 12.166693 10.801093 10.209800 4.230073 3.509818 30 C 10.841217 9.427659 8.869355 2.846575 4.832466 31 C 14.559376 13.095141 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147452 33 H 2.151080 3.228111 2.128638 7.336143 14.520364 34 H 5.849494 4.196442 4.458589 4.075317 11.137867 35 H 7.393983 6.894894 6.575816 5.477543 10.799728 36 H 6.018213 4.873855 4.030770 2.576103 9.735296 37 H 10.051895 8.035404 8.076359 3.350222 7.729824 38 H 11.846283 9.955940 9.788972 4.091126 5.632961 39 H 13.943050 12.180172 11.882057 5.839033 3.491919 40 H 12.479739 11.274123 10.588518 4.862919 3.493084 41 H 10.062843 8.801996 8.150182 2.480892 5.648366 42 H 3.934185 3.308009 2.069213 4.966777 12.171062 43 H 4.155938 2.792359 2.085199 5.148974 12.511061 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612705 1.517837 0.000000 15 C 4.646109 4.114580 2.695600 1.577172 0.000000 16 C 5.023497 5.028169 3.891135 2.589679 1.476576 17 C 5.729964 5.714255 4.985016 3.826620 2.448591 18 C 6.294971 5.848133 5.306482 4.375992 2.812398 19 C 5.793000 4.945953 4.520627 3.905255 2.441833 20 C 4.866039 3.897331 3.187855 2.689581 1.467407 21 C 5.470624 4.786112 2.599129 1.467242 1.586395 22 C 6.606541 6.172158 3.887694 2.619524 2.679760 23 C 8.505420 8.404803 6.089224 4.792683 4.887775 24 C 8.791908 8.376165 6.050646 4.834763 4.713244 25 C 10.189392 9.647156 7.336214 6.189876 5.938324 26 C 11.280067 10.865389 8.500012 7.333260 7.179536 27 C 12.569755 12.058156 9.710944 8.584689 8.345137 28 C 12.873102 12.166503 9.906584 8.852498 8.463554 29 C 11.938607 11.099654 8.935308 7.939733 7.448339 30 C 10.575429 9.796376 7.606625 6.570270 6.119202 31 C 14.268198 13.502957 11.268616 10.247574 9.817594 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151287 1.079551 2.875823 4.062029 4.425316 34 H 5.110851 5.455476 4.160085 2.758308 2.217691 35 H 7.347043 6.895377 6.352689 5.385865 3.812645 36 H 5.942567 4.881510 2.756789 2.175434 2.211869 37 H 9.280281 9.329270 7.031058 5.733539 5.866023 38 H 11.216822 10.978823 8.584290 7.387201 7.378831 39 H 13.423968 12.994247 10.615646 9.476136 9.294974 40 H 12.359808 11.379287 9.330312 8.420085 7.827140 41 H 9.896455 8.990601 6.912652 5.949624 5.389600 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904359 3.175870 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639114 3.741092 4.073772 3.658354 2.644542 22 C 3.098240 4.146146 4.664309 4.598905 3.857678 23 C 4.748979 5.607437 6.339025 6.638829 6.124097 24 C 4.809761 5.543470 5.970037 6.148288 5.720235 25 C 6.041471 6.588765 6.822950 7.024714 6.759733 26 C 7.159073 7.707324 8.050811 8.348228 8.088515 27 C 8.344841 8.780619 8.989562 9.289135 9.132426 28 C 8.572169 8.888443 8.870361 9.091349 9.043687 29 C 7.673823 7.948278 7.781415 7.900410 7.884839 30 C 6.367256 6.747485 6.681134 6.777092 6.655232 31 C 9.927127 10.166401 10.062757 10.287622 10.315210 32 H 5.548452 6.176939 6.868096 6.524746 5.706277 33 H 5.513164 6.114067 6.002609 4.919995 3.920996 34 H 1.082050 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394928 4.392599 3.714910 2.709143 37 H 5.579772 6.383573 7.202151 7.607323 7.135654 38 H 7.262908 7.902125 8.425118 8.775510 8.434705 39 H 9.230572 9.676649 9.956429 10.306268 10.140983 40 H 8.131026 8.300731 7.946926 7.990730 8.072764 41 H 5.774502 6.114174 5.892953 5.864594 5.764144 42 H 4.309026 5.251013 5.278468 4.281194 2.974662 43 H 4.676382 5.872925 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093775 4.721088 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492801 5.521955 4.950451 3.765419 2.422056 30 C 5.133136 4.137118 3.768404 2.486305 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295730 7.319564 9.048612 9.454144 10.879509 33 H 5.003226 6.456384 8.792683 8.603409 9.779687 34 H 2.953772 3.063591 4.300270 4.664203 5.988450 35 H 4.922228 5.323828 6.752778 6.298438 6.962173 36 H 1.085130 2.130200 4.480236 3.913998 4.953058 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288258 4.840342 2.737470 2.738096 2.162736 39 H 8.220317 6.865146 5.070784 4.653169 3.404471 40 H 6.953864 6.157732 5.889771 4.632817 3.404746 41 H 4.484833 3.744485 4.035274 2.679132 2.147664 42 H 2.758844 4.154227 6.486015 6.219160 7.372826 43 H 3.082749 4.119794 6.095448 6.159425 7.451195 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913056 13.228270 13.598819 12.713571 11.341182 33 H 11.051030 12.175638 12.169932 11.034659 9.786562 34 H 6.961547 8.220324 8.621855 7.868443 6.543190 35 H 8.143673 8.961599 8.749830 7.670214 6.702880 36 H 6.254993 7.325199 7.327617 6.258526 4.970868 37 H 2.922595 4.252579 5.282393 5.303585 4.304204 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735867 9.783579 8.717117 7.449067 43 H 8.517907 9.746558 10.031489 9.150091 7.832241 31 32 33 34 35 31 C 0.000000 32 H 15.006334 0.000000 33 H 13.458683 4.166948 0.000000 34 H 10.008321 5.504251 6.080766 0.000000 35 H 9.851808 7.882514 6.997024 4.191178 0.000000 36 H 8.645738 6.865466 4.864491 3.963297 5.177165 37 H 6.622023 9.745327 9.771025 5.005281 7.556360 38 H 4.582951 11.781794 11.257496 6.905973 8.587801 39 H 2.675670 14.045801 13.147916 9.025631 9.915792 40 H 2.676301 13.175513 11.220887 8.449634 7.757569 41 H 4.595917 10.706316 8.914777 6.106156 5.945001 42 H 11.092401 5.195673 2.573302 4.785174 6.271877 43 H 11.396400 4.810911 3.530607 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591401 2.279750 0.000000 39 H 8.313978 4.705975 2.453818 0.000000 40 H 6.590313 6.321178 4.956552 4.303159 0.000000 41 H 4.194377 4.776270 4.296246 4.955347 2.475364 42 H 2.491822 7.491430 8.824386 10.690023 8.997285 43 H 3.227436 6.971397 8.518703 10.596893 9.608735 41 42 43 41 H 0.000000 42 H 6.657315 0.000000 43 H 7.234702 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258412 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8522839630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181365701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000013 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3000 2908. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001384 -0.000000248 -0.000000078 2 9 -0.000000213 -0.000001652 0.000000054 3 9 -0.000001331 0.000001082 0.000000119 4 8 0.000001078 0.000000583 -0.000000118 5 1 0.000001199 0.000000801 -0.000000091 6 7 0.000000054 0.000001993 0.000000006 7 7 0.000000805 0.000001482 -0.000000088 8 7 0.000000282 0.000001739 -0.000000050 9 7 -0.000000014 -0.000000066 -0.000000027 10 7 -0.000001085 -0.000001882 0.000000253 11 6 0.000000696 0.000001640 -0.000000070 12 6 -0.000000165 0.000002107 0.000000010 13 6 0.000000260 0.000001690 -0.000000015 14 6 0.000000413 0.000000927 -0.000000041 15 6 -0.000000186 0.000000345 -0.000000000 16 6 0.000000001 -0.000000509 -0.000000021 17 6 -0.000000594 -0.000001009 0.000000026 18 6 -0.000001246 -0.000000840 0.000000112 19 6 -0.000001366 -0.000000245 0.000000179 20 6 -0.000000984 0.000000556 0.000000025 21 6 0.000000010 0.000000566 0.000000047 22 6 0.000000411 0.000000023 -0.000000115 23 6 0.000001213 -0.000000709 -0.000000100 24 6 0.000000469 -0.000000666 -0.000000019 25 6 0.000000204 -0.000000862 -0.000000043 26 6 0.000000666 -0.000001260 0.000000030 27 6 0.000000416 -0.000001274 0.000000069 28 6 -0.000000515 -0.000001353 0.000000244 29 6 -0.000001078 -0.000001204 0.000000219 30 6 -0.000000648 -0.000000728 0.000000088 31 6 -0.000000566 -0.000001971 -0.000000485 32 1 0.000001041 0.000001453 -0.000000100 33 1 -0.000000689 0.000002372 0.000000058 34 1 0.000000596 -0.000000661 -0.000000047 35 1 -0.000001669 -0.000001334 0.000000178 36 1 -0.000000398 0.000000903 0.000000027 37 1 0.000001653 -0.000001060 -0.000000144 38 1 0.000001321 -0.000001320 -0.000000089 39 1 0.000000787 -0.000001797 -0.000000075 40 1 -0.000001579 -0.000001037 0.000000070 41 1 -0.000001013 -0.000000516 0.000000044 42 1 -0.000000294 0.000001908 0.000000023 43 1 0.000000678 0.000002034 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000116 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -1.82D-11 DEPred=-2.22D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.76609236D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22983 0.77017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 -0.00000 -0.00000 2.77269 R23 2.79032 0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 -0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 -0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 0.00000 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D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 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=-5.924981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726255 5.241560 7.313084 2 9 0 -1.081854 8.017202 3.886851 3 9 0 3.941666 9.708346 4.064329 4 8 0 3.113908 5.632915 4.849578 5 1 0 3.282482 5.418424 3.910384 6 7 0 5.207440 7.486108 0.927561 7 7 0 4.350364 6.048700 2.434526 8 7 0 4.957705 7.084141 3.062214 9 7 0 2.066880 7.504836 8.473769 10 7 0 -0.539493 9.410691 15.374377 11 6 0 4.524229 6.338770 1.157621 12 6 0 5.457650 7.928346 2.149258 13 6 0 4.960711 7.154516 4.513447 14 6 0 3.562374 6.916841 5.053811 15 6 0 2.450011 8.030573 4.955221 16 6 0 1.092101 7.559621 4.616752 17 6 0 0.152600 8.435585 4.211269 18 6 0 0.395069 9.854204 4.354252 19 6 0 1.684745 10.264447 4.333351 20 6 0 2.693067 9.394717 4.472192 21 6 0 3.118960 7.538270 6.306810 22 6 0 2.337686 6.872028 7.368986 23 6 0 1.066156 5.465774 8.879134 24 6 0 1.345603 6.720377 9.345926 25 6 0 0.942364 7.281871 10.649959 26 6 0 0.409121 6.470523 11.659450 27 6 0 0.024254 7.012886 12.874894 28 6 0 0.175029 8.386308 13.099512 29 6 0 0.713289 9.206750 12.102104 30 6 0 1.092547 8.653106 10.889376 31 6 0 -0.220042 8.952813 14.357624 32 1 0 4.145242 5.699401 0.373723 33 1 0 5.983071 8.833401 2.414283 34 1 0 0.855990 6.507985 4.712372 35 1 0 -0.443565 10.491732 4.629367 36 1 0 3.764675 8.310628 6.711806 37 1 0 0.507936 4.673842 9.356463 38 1 0 0.300696 5.402572 11.506649 39 1 0 -0.386324 6.377463 13.651134 40 1 0 0.830716 10.269921 12.278268 41 1 0 1.509752 9.282268 10.112424 42 1 0 5.360181 8.120796 4.807207 43 1 0 5.603753 6.364740 4.909683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227690 0.000000 3 F 5.951020 5.303510 0.000000 4 O 2.854401 4.920984 4.232131 0.000000 5 H 3.745864 5.079530 4.343001 0.978013 0.000000 6 N 7.611278 6.970987 4.047201 4.816577 4.108286 7 N 5.598013 5.957620 4.026946 2.744845 1.927635 8 N 5.648652 6.166595 2.987143 2.949629 2.510056 9 N 2.566249 5.587206 5.273845 4.211309 5.162876 10 N 9.354128 11.584439 12.169083 11.763941 12.726697 11 C 6.849982 6.457088 4.488025 4.014696 3.157004 12 C 6.914277 6.766995 3.022268 4.248982 3.759339 13 C 4.686052 6.135914 2.786074 2.416389 2.488806 14 C 3.358901 4.913394 2.985873 1.375245 1.905523 15 C 3.723162 3.689940 2.415294 2.490117 2.933942 16 C 3.611893 2.338421 3.611400 2.802519 3.143478 17 C 4.722229 1.343193 3.999817 4.126953 4.357746 18 C 5.639436 2.402986 3.561416 5.045465 5.311339 19 C 5.840371 3.592150 2.339940 4.874432 5.120118 20 C 5.123877 4.060813 1.350450 3.804035 4.058811 21 C 2.868291 4.871593 3.227197 2.398734 3.203646 22 C 1.742240 5.012977 4.640928 2.912960 3.868790 23 C 1.714210 6.003884 7.032093 4.523113 5.440848 24 C 2.542488 6.113575 6.600210 4.952436 5.915379 25 C 3.988996 7.097732 7.632438 6.409296 7.373633 26 C 4.704901 8.064027 8.980437 7.375081 8.331335 27 C 6.080143 9.111369 10.011877 8.709534 9.670616 28 C 6.765980 9.305327 9.877746 9.180392 10.144194 29 C 6.299487 8.492817 8.676396 8.434121 9.383839 30 C 4.982980 7.359874 7.470761 7.048873 7.997832 31 C 8.196769 10.547758 11.128458 10.608482 11.571708 32 H 7.363142 6.710946 5.452857 4.593621 3.651202 33 H 7.417550 7.262768 2.766859 4.940229 4.603647 34 H 3.020744 2.591228 4.492624 2.425441 2.778163 35 H 6.282895 2.661211 4.490347 6.025961 6.335520 36 H 3.733078 5.617411 2.999012 3.325888 4.055283 37 H 2.445813 6.604706 8.071148 5.293669 6.157296 38 H 4.432170 8.173681 9.337263 7.230755 8.160548 39 H 6.776735 9.925409 11.033273 9.501230 10.452852 40 H 7.123163 8.896547 8.801260 9.049874 9.978460 41 H 4.920417 6.861092 6.532626 6.602170 7.519120 42 H 5.270184 6.508271 2.254854 3.352176 3.524761 43 H 4.698176 6.962338 3.828427 2.595863 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618692 6.149698 0.000000 10 N 15.666580 14.235639 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401108 12 C 1.323149 2.200119 1.340192 7.188611 14.596809 13 C 3.609627 2.432542 1.452941 4.917432 12.381534 14 C 4.478419 2.869712 2.437497 3.778672 11.382385 15 C 4.911405 3.727340 3.281424 3.578180 10.927061 16 C 5.527345 4.202532 4.193515 3.978666 11.036986 17 C 6.102102 5.145411 5.122086 4.764417 11.226968 18 C 6.364669 5.814772 5.491836 5.028410 11.068571 19 C 5.632757 5.337002 4.737342 4.990446 11.295149 20 C 4.746501 4.253768 3.529219 4.469495 11.371338 21 C 5.770684 4.327789 3.756943 2.409087 9.955451 22 C 7.078456 5.392368 5.045570 1.301664 8.877457 23 C 9.190185 7.256638 7.183302 2.307281 7.767152 24 C 9.293492 7.566187 7.257041 1.377053 6.865391 25 C 10.618738 8.979338 8.586963 2.459685 5.389610 26 C 11.799522 10.040446 9.745697 3.737183 4.831680 27 C 13.031812 11.342229 10.983292 4.876908 3.509229 28 C 13.201966 11.689300 11.194506 5.074799 2.595171 29 C 12.166693 10.801095 10.209806 4.230074 3.509818 30 C 10.841217 9.427660 8.869361 2.846577 4.832466 31 C 14.559375 13.095142 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147447 33 H 2.151080 3.228111 2.128638 7.336144 14.520369 34 H 5.849499 4.196448 4.458592 4.075301 11.137837 35 H 7.393984 6.894898 6.575817 5.477528 10.799680 36 H 6.018213 4.873855 4.030770 2.576107 9.735304 37 H 10.051894 8.035403 8.076358 3.350222 7.729821 38 H 11.846280 9.955938 9.788968 4.091122 5.632962 39 H 13.943048 12.180172 11.882056 5.839031 3.491919 40 H 12.479739 11.274124 10.588526 4.862922 3.493084 41 H 10.062842 8.801997 8.150190 2.480896 5.648366 42 H 3.934185 3.308009 2.069213 4.966781 12.171075 43 H 4.155938 2.792358 2.085199 5.148981 12.511079 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612705 1.517837 0.000000 15 C 4.646111 4.114580 2.695600 1.577172 0.000000 16 C 5.023501 5.028171 3.891135 2.589679 1.476576 17 C 5.729968 5.714257 4.985016 3.826620 2.448591 18 C 6.294974 5.848133 5.306482 4.375993 2.812398 19 C 5.793002 4.945952 4.520627 3.905256 2.441833 20 C 4.866041 3.897331 3.187854 2.689581 1.467407 21 C 5.470624 4.786112 2.599128 1.467242 1.586395 22 C 6.606541 6.172158 3.887694 2.619524 2.679758 23 C 8.505419 8.404803 6.089223 4.792682 4.887775 24 C 8.791907 8.376165 6.050648 4.834763 4.713239 25 C 10.189390 9.647157 7.336219 6.189877 5.938315 26 C 11.280066 10.865388 8.500011 7.333259 7.179532 27 C 12.569753 12.058156 9.710946 8.584688 8.345131 28 C 12.873100 12.166506 9.906593 8.852499 8.463543 29 C 11.938604 11.099658 8.935322 7.939736 7.448324 30 C 10.575426 9.796380 7.606638 6.570273 6.119187 31 C 14.268196 13.502960 11.268625 10.247576 9.817581 32 H 1.080240 3.137377 4.463145 4.870844 5.412790 33 H 3.151287 1.079551 2.875823 4.062029 4.425315 34 H 5.110857 5.455479 4.160085 2.758307 2.217691 35 H 7.347046 6.895377 6.352689 5.385866 3.812645 36 H 5.942568 4.881510 2.756788 2.175434 2.211869 37 H 9.280281 9.329270 7.031057 5.733538 5.866024 38 H 11.216821 10.978819 8.584284 7.387197 7.378831 39 H 13.423967 12.994245 10.615645 9.476134 9.294970 40 H 12.359805 11.379294 9.330330 8.420089 7.827121 41 H 9.896452 8.990607 6.912669 5.949628 5.389580 42 H 4.146554 2.666689 1.086079 2.177712 2.915328 43 H 3.904359 3.175870 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639112 3.741091 4.073773 3.658355 2.644543 22 C 3.098235 4.146141 4.664307 4.598905 3.857677 23 C 4.748976 5.607435 6.339026 6.638830 6.124098 24 C 4.809749 5.543455 5.970025 6.148281 5.720231 25 C 6.041453 6.588741 6.822928 7.024701 6.759725 26 C 7.159064 7.707313 8.050803 8.348222 8.088511 27 C 8.344827 8.780601 8.989546 9.289125 9.132420 28 C 8.572144 8.888408 8.870327 9.091327 9.043675 29 C 7.673788 7.948229 7.781367 7.900378 7.884821 30 C 6.367222 6.747438 6.681089 6.777063 6.655216 31 C 9.927099 10.166362 10.062720 10.287597 10.315196 32 H 5.548458 6.176945 6.868100 6.524749 5.706279 33 H 5.513164 6.114067 6.002607 4.919992 3.920994 34 H 1.082050 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394927 4.392600 3.714912 2.709144 37 H 5.579771 6.383572 7.202154 7.607326 7.135655 38 H 7.262911 7.902131 8.425125 8.775513 8.434705 39 H 9.230564 9.676640 9.956421 10.306263 10.140979 40 H 8.130983 8.300669 7.946864 7.990689 8.072742 41 H 5.774458 6.114112 5.892893 5.864554 5.764122 42 H 4.309025 5.251013 5.278467 4.281193 2.974661 43 H 4.676383 5.872925 6.294065 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270243 2.794440 29 C 6.492804 5.521956 4.950449 3.765419 2.422056 30 C 5.133139 4.137119 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705447 4.229659 32 H 6.295730 7.319564 9.048612 9.454142 10.879507 33 H 5.003225 6.456384 8.792682 8.603409 9.779689 34 H 2.953769 3.063584 4.300265 4.664188 5.988430 35 H 4.922229 5.323826 6.752780 6.298426 6.962150 36 H 1.085130 2.130200 4.480236 3.914000 4.953063 37 H 4.931813 3.482826 1.080097 2.211358 2.943413 38 H 6.288254 4.840339 2.737473 2.738095 2.162735 39 H 8.220315 6.865145 5.070785 4.653168 3.404471 40 H 6.953869 6.157734 5.889769 4.632817 3.404746 41 H 4.484839 3.744487 4.035271 2.679132 2.147664 42 H 2.758844 4.154228 6.486015 6.219163 7.372832 43 H 3.082748 4.119794 6.095447 6.159430 7.451204 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228268 13.598815 12.713564 11.341176 33 H 11.051028 12.175638 12.169936 11.034666 9.786568 34 H 6.961536 8.220309 8.621828 7.868407 6.543155 35 H 8.143664 8.961582 8.749790 7.670155 6.702827 36 H 6.254992 7.325199 7.327624 6.258539 4.970880 37 H 2.922598 4.252580 5.282390 5.303581 4.304200 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735870 9.783589 8.717134 7.449082 43 H 8.517908 9.746563 10.031504 9.150114 7.832262 31 32 33 34 35 31 C 0.000000 32 H 15.006329 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008292 5.504259 6.080767 0.000000 35 H 9.851763 7.882518 6.997021 4.191178 0.000000 36 H 8.645746 6.865467 4.864491 3.963295 5.177166 37 H 6.622021 9.745327 9.771024 5.005277 7.556364 38 H 4.582951 11.781795 11.257490 6.905974 8.587810 39 H 2.675669 14.045801 13.147914 9.025621 9.915784 40 H 2.676301 13.175505 11.220898 8.449591 7.757492 41 H 4.595917 10.706309 8.914787 6.106113 5.944928 42 H 11.092412 5.195673 2.573301 4.785174 6.271876 43 H 11.396417 4.810911 3.530607 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591393 2.279757 0.000000 39 H 8.313976 4.705977 2.453819 0.000000 40 H 6.590330 6.321174 4.956552 4.303159 0.000000 41 H 4.194397 4.776265 4.296245 4.955347 2.475364 42 H 2.491821 7.491429 8.824379 10.690022 8.997308 43 H 3.227435 6.971395 8.518694 10.596894 9.608765 41 42 43 41 H 0.000000 42 H 6.657338 0.000000 43 H 7.234731 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258418 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8527377549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185903509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000005 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3001 2909. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001352 -0.000000222 -0.000000115 2 9 -0.000000330 -0.000001697 0.000000010 3 9 -0.000001195 0.000001162 0.000000103 4 8 0.000001064 0.000000563 -0.000000056 5 1 0.000001204 0.000000763 -0.000000151 6 7 0.000000004 0.000002000 0.000000004 7 7 0.000000735 0.000001479 -0.000000039 8 7 0.000000361 0.000001718 -0.000000077 9 7 0.000000056 -0.000000157 -0.000000062 10 7 -0.000001000 -0.000001969 0.000000106 11 6 0.000000828 0.000001618 -0.000000118 12 6 -0.000000248 0.000002155 0.000000048 13 6 0.000000216 0.000001620 0.000000016 14 6 0.000000542 0.000001249 -0.000000012 15 6 -0.000000475 -0.000000019 0.000000065 16 6 0.000000035 -0.000000463 -0.000000053 17 6 -0.000000264 -0.000000927 0.000000073 18 6 -0.000001332 -0.000000914 0.000000132 19 6 -0.000001612 -0.000000058 0.000000128 20 6 -0.000000901 0.000000410 0.000000111 21 6 -0.000000020 0.000000512 0.000000008 22 6 0.000000397 0.000000104 -0.000000053 23 6 0.000001123 -0.000000740 -0.000000093 24 6 0.000000548 -0.000000558 -0.000000064 25 6 0.000000165 -0.000000896 0.000000004 26 6 0.000000585 -0.000001230 -0.000000024 27 6 0.000000328 -0.000001511 -0.000000064 28 6 -0.000000436 -0.000001428 0.000000080 29 6 -0.000000897 -0.000001107 0.000000109 30 6 -0.000000556 -0.000000767 0.000000068 31 6 -0.000000759 -0.000001706 0.000000025 32 1 0.000001048 0.000001450 -0.000000092 33 1 -0.000000702 0.000002365 0.000000040 34 1 0.000000606 -0.000000575 -0.000000058 35 1 -0.000001606 -0.000001350 0.000000141 36 1 -0.000000400 0.000000906 0.000000005 37 1 0.000001651 -0.000001079 -0.000000138 38 1 0.000001227 -0.000001284 -0.000000115 39 1 0.000000684 -0.000001784 -0.000000064 40 1 -0.000001480 -0.000001026 0.000000135 41 1 -0.000000934 -0.000000537 0.000000093 42 1 -0.000000284 0.000001892 0.000000022 43 1 0.000000674 0.000002038 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002365 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000033 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -8.64D-12 DEPred=-5.92D-11 R= 1.46D-01 Trust test= 1.46D-01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.30805177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80526 0.19474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 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0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.930775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726250 5.241562 7.313083 2 9 0 -1.081854 8.017197 3.886839 3 9 0 3.941663 9.708347 4.064326 4 8 0 3.113908 5.632916 4.849579 5 1 0 3.282482 5.418424 3.910385 6 7 0 5.207448 7.486106 0.927564 7 7 0 4.350366 6.048702 2.434529 8 7 0 4.957707 7.084142 3.062217 9 7 0 2.066875 7.504838 8.473768 10 7 0 -0.539481 9.410687 15.374384 11 6 0 4.524235 6.338769 1.157624 12 6 0 5.457655 7.928345 2.149262 13 6 0 4.960710 7.154518 4.513450 14 6 0 3.562372 6.916843 5.053811 15 6 0 2.450007 8.030573 4.955218 16 6 0 1.092099 7.559620 4.616745 17 6 0 0.152598 8.435582 4.211260 18 6 0 0.395064 9.854202 4.354244 19 6 0 1.684740 10.264446 4.333345 20 6 0 2.693063 9.394718 4.472188 21 6 0 3.118954 7.538272 6.306809 22 6 0 2.337680 6.872031 7.368984 23 6 0 1.066152 5.465775 8.879134 24 6 0 1.345599 6.720379 9.345926 25 6 0 0.942363 7.281872 10.649960 26 6 0 0.409117 6.470523 11.659450 27 6 0 0.024254 7.012886 12.874895 28 6 0 0.175035 8.386307 13.099516 29 6 0 0.713296 9.206748 12.102109 30 6 0 1.092551 8.653106 10.889379 31 6 0 -0.220033 8.952810 14.357630 32 1 0 4.145249 5.699401 0.373725 33 1 0 5.983077 8.833400 2.414288 34 1 0 0.855990 6.507983 4.712365 35 1 0 -0.443571 10.491728 4.629358 36 1 0 3.764668 8.310632 6.711805 37 1 0 0.507933 4.673843 9.356463 38 1 0 0.300688 5.402573 11.506647 39 1 0 -0.386326 6.377462 13.651134 40 1 0 0.830728 10.269919 12.278275 41 1 0 1.509759 9.282268 10.112429 42 1 0 5.360179 8.120799 4.807210 43 1 0 5.603751 6.364743 4.909688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227690 0.000000 3 F 5.951020 5.303509 0.000000 4 O 2.854401 4.920984 4.232131 0.000000 5 H 3.745863 5.079528 4.343001 0.978013 0.000000 6 N 7.611279 6.970989 4.047202 4.816578 4.108287 7 N 5.598013 5.957616 4.026944 2.744845 1.927636 8 N 5.648652 6.166595 2.987143 2.949629 2.510057 9 N 2.566249 5.587211 5.273847 4.211308 5.162876 10 N 9.354128 11.584458 12.169086 11.763941 12.726697 11 C 6.849983 6.457087 4.488024 4.014696 3.157005 12 C 6.914278 6.766997 3.022269 4.248983 3.759340 13 C 4.686051 6.135914 2.786074 2.416388 2.488807 14 C 3.358902 4.913394 2.985873 1.375245 1.905524 15 C 3.723162 3.689940 2.415295 2.490117 2.933941 16 C 3.611894 2.338421 3.611400 2.802518 3.143476 17 C 4.722229 1.343193 3.999817 4.126953 4.357745 18 C 5.639435 2.402986 3.561416 5.045465 5.311338 19 C 5.840370 3.592150 2.339940 4.874432 5.120117 20 C 5.123877 4.060813 1.350450 3.804035 4.058811 21 C 2.868291 4.871593 3.227197 2.398734 3.203646 22 C 1.742240 5.012979 4.640928 2.912960 3.868789 23 C 1.714210 6.003890 7.032094 4.523112 5.440847 24 C 2.542488 6.113583 6.600211 4.952436 5.915378 25 C 3.988996 7.097743 7.632440 6.409296 7.373632 26 C 4.704901 8.064036 8.980439 7.375081 8.331335 27 C 6.080143 9.111382 10.011879 8.709534 9.670615 28 C 6.765980 9.305344 9.877749 9.180391 10.144194 29 C 6.299487 8.492836 8.676399 8.434121 9.383839 30 C 4.982981 7.359891 7.470764 7.048873 7.997832 31 C 8.196769 10.547776 11.128461 10.608481 11.571707 32 H 7.363142 6.710943 5.452856 4.593622 3.651203 33 H 7.417552 7.262772 2.766864 4.940230 4.603649 34 H 3.020746 2.591228 4.492623 2.425441 2.778160 35 H 6.282893 2.661211 4.490347 6.025961 6.335519 36 H 3.733078 5.617412 2.999012 3.325888 4.055283 37 H 2.445813 6.604713 8.071149 5.293669 6.157295 38 H 4.432169 8.173686 9.337265 7.230754 8.160547 39 H 6.776735 9.925420 11.033275 9.501229 10.452851 40 H 7.123164 8.896569 8.801263 9.049874 9.978461 41 H 4.920417 6.861110 6.532629 6.602169 7.519121 42 H 5.270184 6.508272 2.254855 3.352176 3.524762 43 H 4.698176 6.962338 3.828428 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618691 6.149697 0.000000 10 N 15.666582 14.235638 13.682884 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401109 12 C 1.323149 2.200119 1.340192 7.188611 14.596809 13 C 3.609627 2.432542 1.452941 4.917431 12.381530 14 C 4.478420 2.869711 2.437497 3.778672 11.382384 15 C 4.911407 3.727338 3.281424 3.578182 10.927066 16 C 5.527346 4.202528 4.193514 3.978670 11.036997 17 C 6.102104 5.145408 5.122086 4.764422 11.226982 18 C 6.364671 5.814769 5.491837 5.028414 11.068585 19 C 5.632760 5.336999 4.737343 4.990448 11.295158 20 C 4.746503 4.253766 3.529220 4.469496 11.371344 21 C 5.770685 4.327788 3.756943 2.409087 9.955450 22 C 7.078457 5.392367 5.045570 1.301664 8.877457 23 C 9.190186 7.256638 7.183302 2.307281 7.767153 24 C 9.293494 7.566187 7.257041 1.377053 6.865391 25 C 10.618740 8.979337 8.586962 2.459685 5.389610 26 C 11.799524 10.040445 9.745697 3.737183 4.831680 27 C 13.031813 11.342228 10.983291 4.876909 3.509229 28 C 13.201967 11.689300 11.194505 5.074799 2.595171 29 C 12.166694 10.801094 10.209805 4.230074 3.509818 30 C 10.841218 9.427660 8.869360 2.846577 4.832466 31 C 14.559376 13.095141 12.565320 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147449 33 H 2.151080 3.228111 2.128638 7.336145 14.520369 34 H 5.849498 4.196444 4.458591 4.075306 11.137848 35 H 7.393987 6.894895 6.575817 5.477530 10.799696 36 H 6.018213 4.873854 4.030770 2.576106 9.735301 37 H 10.051895 8.035403 8.076358 3.350222 7.729821 38 H 11.846281 9.955938 9.788967 4.091123 5.632961 39 H 13.943049 12.180171 11.882055 5.839031 3.491919 40 H 12.479741 11.274124 10.588525 4.862921 3.493084 41 H 10.062844 8.801996 8.150189 2.480895 5.648366 42 H 3.934185 3.308009 2.069213 4.966780 12.171070 43 H 4.155938 2.792359 2.085199 5.148979 12.511072 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612705 1.517837 0.000000 15 C 4.646110 4.114582 2.695600 1.577172 0.000000 16 C 5.023500 5.028172 3.891135 2.589679 1.476576 17 C 5.729967 5.714259 4.985016 3.826620 2.448591 18 C 6.294974 5.848136 5.306483 4.375992 2.812398 19 C 5.793002 4.945956 4.520627 3.905256 2.441833 20 C 4.866040 3.897333 3.187855 2.689581 1.467407 21 C 5.470625 4.786113 2.599128 1.467242 1.586395 22 C 6.606542 6.172159 3.887694 2.619524 2.679759 23 C 8.505420 8.404803 6.089222 4.792682 4.887776 24 C 8.791908 8.376166 6.050647 4.834763 4.713241 25 C 10.189391 9.647158 7.336217 6.189877 5.938319 26 C 11.280067 10.865388 8.500010 7.333259 7.179535 27 C 12.569754 12.058156 9.710944 8.584688 8.345134 28 C 12.873101 12.166506 9.906589 8.852499 8.463547 29 C 11.938606 11.099658 8.935318 7.939736 7.448329 30 C 10.575428 9.796380 7.606635 6.570272 6.119191 31 C 14.268197 13.502960 11.268622 10.247575 9.817586 32 H 1.080240 3.137377 4.463145 4.870844 5.412789 33 H 3.151287 1.079551 2.875823 4.062030 4.425318 34 H 5.110855 5.455479 4.160085 2.758307 2.217691 35 H 7.347047 6.895380 6.352689 5.385865 3.812645 36 H 5.942568 4.881511 2.756788 2.175434 2.211869 37 H 9.280282 9.329270 7.031056 5.733539 5.866025 38 H 11.216822 10.978820 8.584283 7.387197 7.378833 39 H 13.423968 12.994245 10.615643 9.476134 9.294973 40 H 12.359807 11.379294 9.330326 8.420088 7.827126 41 H 9.896453 8.990607 6.912666 5.949628 5.389585 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904359 3.175870 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741091 4.073772 3.658354 2.644543 22 C 3.098237 4.146143 4.664307 4.598904 3.857677 23 C 4.748980 5.607439 6.339028 6.638832 6.124099 24 C 4.809754 5.543461 5.970030 6.148284 5.720233 25 C 6.041460 6.588750 6.822936 7.024706 6.759728 26 C 7.159070 7.707321 8.050809 8.348226 8.088514 27 C 8.344834 8.780610 8.989554 9.289130 9.132423 28 C 8.572153 8.888421 8.870339 9.091335 9.043679 29 C 7.673799 7.948244 7.781381 7.900387 7.884827 30 C 6.367233 6.747452 6.681101 6.777071 6.655221 31 C 9.927110 10.166376 10.062733 10.287606 10.315201 32 H 5.548456 6.176943 6.868099 6.524748 5.706278 33 H 5.513167 6.114071 6.002612 4.919998 3.920998 34 H 1.082049 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394927 4.392600 3.714911 2.709144 37 H 5.579775 6.383577 7.202157 7.607328 7.135657 38 H 7.262914 7.902135 8.425128 8.775515 8.434707 39 H 9.230570 9.676648 9.956428 10.306268 10.140982 40 H 8.130995 8.300686 7.946880 7.990700 8.072748 41 H 5.774469 6.114128 5.892907 5.864563 5.764128 42 H 4.309026 5.251014 5.278468 4.281194 2.974662 43 H 4.676383 5.872925 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270243 2.794440 29 C 6.492804 5.521956 4.950450 3.765419 2.422056 30 C 5.133138 4.137119 3.768403 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705447 4.229659 32 H 6.295730 7.319564 9.048613 9.454143 10.879508 33 H 5.003227 6.456385 8.792683 8.603410 9.779690 34 H 2.953770 3.063587 4.300270 4.664195 5.988438 35 H 4.922228 5.323826 6.752782 6.298430 6.962157 36 H 1.085130 2.130200 4.480236 3.914000 4.953061 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840340 2.737472 2.738095 2.162735 39 H 8.220315 6.865145 5.070785 4.653168 3.404471 40 H 6.953868 6.157734 5.889769 4.632817 3.404746 41 H 4.484838 3.744487 4.035272 2.679132 2.147664 42 H 2.758844 4.154228 6.486014 6.219161 7.372830 43 H 3.082748 4.119794 6.095445 6.159427 7.451200 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913056 13.228269 13.598817 12.713567 11.341178 33 H 11.051029 12.175638 12.169936 11.034666 9.786569 34 H 6.961543 8.220317 8.621838 7.868418 6.543166 35 H 8.143670 8.961590 8.749803 7.670171 6.702841 36 H 6.254991 7.325198 7.327622 6.258536 4.970878 37 H 2.922597 4.252580 5.282391 5.303582 4.304201 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735867 9.783585 8.717129 7.449079 43 H 8.517905 9.746559 10.031498 9.150107 7.832256 31 32 33 34 35 31 C 0.000000 32 H 15.006331 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008303 5.504256 6.080769 0.000000 35 H 9.851777 7.882517 6.997027 4.191178 0.000000 36 H 8.645743 6.865466 4.864492 3.963296 5.177165 37 H 6.622021 9.745328 9.771024 5.005283 7.556367 38 H 4.582951 11.781795 11.257491 6.905979 8.587813 39 H 2.675669 14.045801 13.147914 9.025629 9.915791 40 H 2.676301 13.175508 11.220898 8.449603 7.757511 41 H 4.595917 10.706311 8.914788 6.106125 5.944944 42 H 11.092408 5.195673 2.573301 4.785174 6.271877 43 H 11.396410 4.810911 3.530606 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591394 2.279756 0.000000 39 H 8.313975 4.705977 2.453818 0.000000 40 H 6.590326 6.321175 4.956552 4.303159 0.000000 41 H 4.194393 4.776266 4.296245 4.955347 2.475364 42 H 2.491821 7.491428 8.824378 10.690020 8.997303 43 H 3.227435 6.971393 8.518692 10.596890 9.608758 41 42 43 41 H 0.000000 42 H 6.657333 0.000000 43 H 7.234724 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258415 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8524908211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8183434220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1868 1799. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3421 2684. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 2 cycles NFock= 2 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 0.000001345 -0.000000240 -0.000000139 2 9 -0.000000364 -0.000001695 0.000000010 3 9 -0.000001097 0.000001172 0.000000086 4 8 0.000001057 0.000000619 -0.000000077 5 1 0.000001217 0.000000788 -0.000000146 6 7 -0.000000050 0.000002038 0.000000062 7 7 0.000000982 0.000001306 -0.000000083 8 7 0.000000302 0.000001830 -0.000000018 9 7 0.000000090 -0.000000180 -0.000000043 10 7 -0.000001062 -0.000001920 0.000000074 11 6 0.000000641 0.000001704 -0.000000141 12 6 -0.000000174 0.000002107 -0.000000040 13 6 0.000000215 0.000001640 0.000000010 14 6 0.000000474 0.000001114 0.000000013 15 6 -0.000000389 0.000000019 -0.000000076 16 6 0.000000047 -0.000000468 -0.000000001 17 6 -0.000000275 -0.000000898 0.000000157 18 6 -0.000001341 -0.000000964 0.000000146 19 6 -0.000001590 0.000000070 0.000000137 20 6 -0.000001013 0.000000254 0.000000125 21 6 -0.000000025 0.000000523 -0.000000027 22 6 0.000000456 0.000000096 0.000000026 23 6 0.000001163 -0.000000772 -0.000000094 24 6 0.000000529 -0.000000515 -0.000000084 25 6 0.000000183 -0.000000903 0.000000012 26 6 0.000000652 -0.000001261 -0.000000008 27 6 0.000000351 -0.000001501 -0.000000036 28 6 -0.000000459 -0.000001398 0.000000065 29 6 -0.000000945 -0.000001102 0.000000085 30 6 -0.000000600 -0.000000739 0.000000062 31 6 -0.000000713 -0.000001777 0.000000051 32 1 0.000001046 0.000001450 -0.000000084 33 1 -0.000000718 0.000002369 0.000000055 34 1 0.000000609 -0.000000570 -0.000000039 35 1 -0.000001607 -0.000001361 0.000000119 36 1 -0.000000424 0.000000911 0.000000015 37 1 0.000001622 -0.000001061 -0.000000146 38 1 0.000001264 -0.000001285 -0.000000104 39 1 0.000000704 -0.000001787 -0.000000058 40 1 -0.000001528 -0.000001020 0.000000117 41 1 -0.000000961 -0.000000535 0.000000079 42 1 -0.000000296 0.000001906 0.000000015 43 1 0.000000683 0.000002038 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000060 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 1.09D-11 DEPred=-2.93D-12 R=-3.72D+00 Trust test=-3.72D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-8.80815561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38893 0.61107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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-0.00162 D109 0.00090 0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.864205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726256 5.241559 7.313085 2 9 0 -1.081850 8.017197 3.886848 3 9 0 3.941668 9.708347 4.064338 4 8 0 3.113912 5.632915 4.849579 5 1 0 3.282485 5.418422 3.910385 6 7 0 5.207427 7.486114 0.927560 7 7 0 4.350367 6.048699 2.434526 8 7 0 4.957704 7.084142 3.062213 9 7 0 2.066884 7.504834 8.473771 10 7 0 -0.539499 9.410694 15.374373 11 6 0 4.524224 6.338771 1.157621 12 6 0 5.457640 7.928351 2.149257 13 6 0 4.960713 7.154516 4.513446 14 6 0 3.562377 6.916840 5.053812 15 6 0 2.450012 8.030572 4.955222 16 6 0 1.092103 7.559619 4.616752 17 6 0 0.152602 8.435582 4.211268 18 6 0 0.395070 9.854201 4.354251 19 6 0 1.684745 10.264447 4.333353 20 6 0 2.693068 9.394717 4.472196 21 6 0 3.118963 7.538268 6.306812 22 6 0 2.337690 6.872026 7.368987 23 6 0 1.066157 5.465773 8.879135 24 6 0 1.345605 6.720376 9.345927 25 6 0 0.942366 7.281871 10.649959 26 6 0 0.409115 6.470524 11.659449 27 6 0 0.024247 7.012888 12.874892 28 6 0 0.175028 8.386310 13.099511 29 6 0 0.713295 9.206749 12.102105 30 6 0 1.092555 8.653105 10.889378 31 6 0 -0.220046 8.952815 14.357622 32 1 0 4.145238 5.699402 0.373723 33 1 0 5.983057 8.833409 2.414281 34 1 0 0.855994 6.507982 4.712372 35 1 0 -0.443566 10.491728 4.629363 36 1 0 3.764677 8.310627 6.711806 37 1 0 0.507935 4.673842 9.356463 38 1 0 0.300686 5.402574 11.506646 39 1 0 -0.386337 6.377466 13.651129 40 1 0 0.830726 10.269920 12.278271 41 1 0 1.509766 9.282265 10.112428 42 1 0 5.360184 8.120796 4.807206 43 1 0 5.603756 6.364739 4.909680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227689 0.000000 3 F 5.951017 5.303511 0.000000 4 O 2.854401 4.920983 4.232132 0.000000 5 H 3.745864 5.079528 4.343004 0.978013 0.000000 6 N 7.611275 6.970972 4.047202 4.816575 4.108284 7 N 5.598014 5.957617 4.026953 2.744846 1.927636 8 N 5.648653 6.166590 2.987145 2.949629 2.510055 9 N 2.566249 5.587209 5.273840 4.211308 5.162876 10 N 9.354127 11.584438 12.169074 11.763941 12.726697 11 C 6.849981 6.457078 4.488031 4.014695 3.157003 12 C 6.914275 6.766982 3.022266 4.248980 3.759337 13 C 4.686053 6.135912 2.786074 2.416388 2.488806 14 C 3.358902 4.913394 2.985872 1.375245 1.905524 15 C 3.723161 3.689940 2.415294 2.490117 2.933943 16 C 3.611892 2.338421 3.611401 2.802518 3.143477 17 C 4.722228 1.343193 3.999818 4.126952 4.357745 18 C 5.639435 2.402986 3.561416 5.045465 5.311339 19 C 5.840371 3.592151 2.339940 4.874433 5.120120 20 C 5.123875 4.060812 1.350450 3.804035 4.058813 21 C 2.868290 4.871594 3.227193 2.398734 3.203646 22 C 1.742240 5.012980 4.640924 2.912960 3.868789 23 C 1.714210 6.003884 7.032089 4.523113 5.440848 24 C 2.542488 6.113578 6.600205 4.952436 5.915379 25 C 3.988996 7.097734 7.632432 6.409296 7.373633 26 C 4.704901 8.064025 8.980431 7.375082 8.331336 27 C 6.080143 9.111368 10.011870 8.709535 9.670616 28 C 6.765980 9.305329 9.877738 9.180391 10.144194 29 C 6.299487 8.492822 8.676387 8.434120 9.383839 30 C 4.982981 7.359881 7.470753 7.048872 7.997831 31 C 8.196769 10.547758 11.128450 10.608482 11.571707 32 H 7.363141 6.710937 5.452864 4.593620 3.651202 33 H 7.417548 7.262752 2.766852 4.940226 4.603645 34 H 3.020744 2.591227 4.492625 2.425441 2.778162 35 H 6.282895 2.661210 4.490347 6.025961 6.335520 36 H 3.733078 5.617412 2.999006 3.325888 4.055283 37 H 2.445813 6.604705 8.071144 5.293670 6.157296 38 H 4.432170 8.173676 9.337258 7.230756 8.160549 39 H 6.776735 9.925404 11.033266 9.501230 10.452852 40 H 7.123163 8.896555 8.801251 9.049873 9.978460 41 H 4.920417 6.861102 6.532618 6.602168 7.519120 42 H 5.270186 6.508271 2.254852 3.352176 3.524761 43 H 4.698180 6.962337 3.828427 2.595863 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618693 6.149697 0.000000 10 N 15.666575 14.235640 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401105 12 C 1.323149 2.200119 1.340192 7.188607 14.596805 13 C 3.609627 2.432542 1.452941 4.917433 12.381535 14 C 4.478417 2.869713 2.437497 3.778671 11.382385 15 C 4.911399 3.727342 3.281422 3.578180 10.927059 16 C 5.527335 4.202531 4.193511 3.978668 11.036984 17 C 6.102088 5.145410 5.122081 4.764420 11.226966 18 C 6.364655 5.814771 5.491833 5.028413 11.068569 19 C 5.632748 5.337004 4.737341 4.990446 11.295144 20 C 4.746495 4.253772 3.529219 4.469493 11.371333 21 C 5.770680 4.327790 3.756943 2.409087 9.955450 22 C 7.078452 5.392369 5.045570 1.301664 8.877457 23 C 9.190182 7.256639 7.183302 2.307281 7.767152 24 C 9.293489 7.566188 7.257041 1.377053 6.865391 25 C 10.618734 8.979339 8.586963 2.459685 5.389610 26 C 11.799519 10.040448 9.745699 3.737183 4.831680 27 C 13.031809 11.342231 10.983293 4.876909 3.509229 28 C 13.201961 11.689301 11.194506 5.074799 2.595171 29 C 12.166687 10.801095 10.209805 4.230074 3.509818 30 C 10.841211 9.427661 8.869359 2.846577 4.832465 31 C 14.559370 13.095143 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147444 33 H 2.151080 3.228111 2.128638 7.336139 14.520364 34 H 5.849489 4.196447 4.458589 4.075303 11.137836 35 H 7.393969 6.894897 6.575813 5.477533 10.799679 36 H 6.018210 4.873856 4.030770 2.576106 9.735304 37 H 10.051891 8.035404 8.076359 3.350222 7.729821 38 H 11.846279 9.955940 9.788970 4.091123 5.632962 39 H 13.943045 12.180174 11.882058 5.839032 3.491919 40 H 12.479732 11.274124 10.588524 4.862921 3.493084 41 H 10.062836 8.801997 8.150188 2.480895 5.648366 42 H 3.934185 3.308009 2.069213 4.966782 12.171076 43 H 4.155940 2.792356 2.085199 5.148983 12.511084 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612702 1.517837 0.000000 15 C 4.646108 4.114573 2.695600 1.577172 0.000000 16 C 5.023495 5.028161 3.891134 2.589679 1.476576 17 C 5.729960 5.714245 4.985015 3.826620 2.448590 18 C 6.294967 5.848120 5.306482 4.375993 2.812398 19 C 5.792999 4.945943 4.520628 3.905257 2.441834 20 C 4.866040 3.897324 3.187855 2.689581 1.467407 21 C 5.470623 4.786109 2.599129 1.467242 1.586396 22 C 6.606540 6.172155 3.887695 2.619524 2.679759 23 C 8.505418 8.404800 6.089225 4.792683 4.887774 24 C 8.791906 8.376162 6.050649 4.834763 4.713238 25 C 10.189389 9.647154 7.336221 6.189877 5.938315 26 C 11.280065 10.865386 8.500014 7.333260 7.179531 27 C 12.569752 12.058154 9.710949 8.584689 8.345129 28 C 12.873098 12.166502 9.906594 8.852499 8.463541 29 C 11.938602 11.099653 8.935322 7.939735 7.448323 30 C 10.575424 9.796375 7.606637 6.570272 6.119186 31 C 14.268194 13.502956 11.268627 10.247576 9.817579 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151287 1.079551 2.875824 4.062025 4.425306 34 H 5.110852 5.455470 4.160084 2.758307 2.217690 35 H 7.347039 6.895364 6.352689 5.385866 3.812646 36 H 5.942567 4.881508 2.756789 2.175434 2.211868 37 H 9.280279 9.329268 7.031059 5.733539 5.866022 38 H 11.216821 10.978819 8.584288 7.387199 7.378830 39 H 13.423966 12.994244 10.615649 9.476135 9.294968 40 H 12.359802 11.379288 9.330329 8.420087 7.827120 41 H 9.896449 8.990600 6.912667 5.949626 5.389580 42 H 4.146555 2.666689 1.086079 2.177712 2.915329 43 H 3.904358 3.175873 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741092 4.073774 3.658356 2.644542 22 C 3.098237 4.146143 4.664309 4.598906 3.857676 23 C 4.748976 5.607435 6.339025 6.638829 6.124096 24 C 4.809750 5.543457 5.970026 6.148281 5.720228 25 C 6.041454 6.588742 6.822929 7.024700 6.759722 26 C 7.159063 7.707312 8.050800 8.348219 8.088507 27 C 8.344825 8.780599 8.989543 9.289121 9.132415 28 C 8.572144 8.888408 8.870327 9.091324 9.043670 29 C 7.673790 7.948232 7.781369 7.900377 7.884818 30 C 6.367225 6.747443 6.681093 6.777063 6.655213 31 C 9.927099 10.166361 10.062718 10.287593 10.315191 32 H 5.548453 6.176938 6.868094 6.524747 5.706280 33 H 5.513152 6.114051 6.002591 4.919978 3.920983 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477919 4.394928 4.392601 3.714912 2.709142 37 H 5.579770 6.383571 7.202152 7.607324 7.135652 38 H 7.262908 7.902127 8.425120 8.775510 8.434702 39 H 9.230561 9.676636 9.956417 10.306258 10.140974 40 H 8.130985 8.300674 7.946868 7.990688 8.072738 41 H 5.774463 6.114120 5.892900 5.864556 5.764120 42 H 4.309025 5.251013 5.278468 4.281194 2.974662 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028428 2.508350 1.400610 27 C 7.279627 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270243 2.794440 29 C 6.492803 5.521956 4.950450 3.765419 2.422056 30 C 5.133138 4.137119 3.768403 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705447 4.229659 32 H 6.295730 7.319563 9.048611 9.454141 10.879505 33 H 5.003221 6.456380 8.792679 8.603405 9.779684 34 H 2.953770 3.063585 4.300265 4.664190 5.988431 35 H 4.922232 5.323830 6.752780 6.298429 6.962152 36 H 1.085130 2.130200 4.480236 3.914000 4.953062 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840340 2.737473 2.738095 2.162735 39 H 8.220316 6.865145 5.070784 4.653168 3.404471 40 H 6.953867 6.157733 5.889769 4.632817 3.404746 41 H 4.484837 3.744487 4.035271 2.679132 2.147664 42 H 2.758845 4.154229 6.486016 6.219164 7.372833 43 H 3.082749 4.119796 6.095450 6.159433 7.451207 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228266 13.598813 12.713562 11.341174 33 H 11.051026 12.175635 12.169931 11.034659 9.786561 34 H 6.961535 8.220308 8.621828 7.868409 6.543158 35 H 8.143663 8.961580 8.749791 7.670161 6.702834 36 H 6.254993 7.325200 7.327624 6.258537 4.970878 37 H 2.922597 4.252580 5.282390 5.303581 4.304201 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613344 9.735873 9.783590 8.717133 7.449082 43 H 8.517914 9.746569 10.031508 9.150115 7.832263 31 32 33 34 35 31 C 0.000000 32 H 15.006326 0.000000 33 H 13.458682 4.166948 0.000000 34 H 10.008292 5.504254 6.080757 0.000000 35 H 9.851763 7.882511 6.997005 4.191178 0.000000 36 H 8.645746 6.865466 4.864487 3.963295 5.177169 37 H 6.622021 9.745326 9.771021 5.005277 7.556363 38 H 4.582951 11.781794 11.257490 6.905972 8.587807 39 H 2.675669 14.045799 13.147912 9.025619 9.915780 40 H 2.676301 13.175503 11.220889 8.449594 7.757500 41 H 4.595917 10.706307 8.914778 6.106118 5.944940 42 H 11.092414 5.195673 2.573301 4.785174 6.271878 43 H 11.396421 4.810910 3.530611 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591396 2.279756 0.000000 39 H 8.313978 4.705977 2.453818 0.000000 40 H 6.590328 6.321174 4.956552 4.303159 0.000000 41 H 4.194393 4.776266 4.296245 4.955347 2.475364 42 H 2.491822 7.491431 8.824383 10.690026 8.997306 43 H 3.227437 6.971399 8.518701 10.596901 9.608765 41 42 43 41 H 0.000000 42 H 6.657335 0.000000 43 H 7.234729 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258420 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529755527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8188281413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000007 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2424 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1083 352. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001353 -0.000000269 -0.000000103 2 9 -0.000000202 -0.000001657 0.000000017 3 9 -0.000001280 0.000001112 0.000000109 4 8 0.000001082 0.000000538 -0.000000129 5 1 0.000001194 0.000000794 -0.000000089 6 7 0.000000169 0.000001947 -0.000000028 7 7 0.000000633 0.000001590 -0.000000053 8 7 0.000000298 0.000001690 -0.000000049 9 7 -0.000000021 -0.000000097 0.000000021 10 7 -0.000000952 -0.000002003 0.000000095 11 6 0.000000795 0.000001610 -0.000000054 12 6 -0.000000239 0.000002131 0.000000016 13 6 0.000000253 0.000001675 -0.000000030 14 6 0.000000454 0.000001037 -0.000000038 15 6 -0.000000233 0.000000201 0.000000115 16 6 -0.000000027 -0.000000472 -0.000000034 17 6 -0.000000574 -0.000001054 0.000000021 18 6 -0.000001241 -0.000000753 0.000000097 19 6 -0.000001427 -0.000000348 0.000000171 20 6 -0.000000983 0.000000625 0.000000025 21 6 0.000000047 0.000000600 0.000000002 22 6 0.000000336 0.000000054 -0.000000106 23 6 0.000001185 -0.000000678 -0.000000077 24 6 0.000000478 -0.000000629 -0.000000026 25 6 0.000000166 -0.000000889 -0.000000034 26 6 0.000000621 -0.000001212 -0.000000081 27 6 0.000000345 -0.000001618 -0.000000053 28 6 -0.000000407 -0.000001470 0.000000017 29 6 -0.000000863 -0.000001038 -0.000000004 30 6 -0.000000598 -0.000000816 0.000000048 31 6 -0.000000843 -0.000001612 0.000000194 32 1 0.000001056 0.000001444 -0.000000097 33 1 -0.000000673 0.000002365 0.000000054 34 1 0.000000595 -0.000000669 -0.000000056 35 1 -0.000001662 -0.000001341 0.000000176 36 1 -0.000000390 0.000000916 0.000000034 37 1 0.000001682 -0.000001056 -0.000000143 38 1 0.000001244 -0.000001276 -0.000000098 39 1 0.000000711 -0.000001784 -0.000000036 40 1 -0.000001499 -0.000001010 0.000000150 41 1 -0.000000966 -0.000000533 0.000000098 42 1 -0.000000283 0.000001908 0.000000026 43 1 0.000000664 0.000002047 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002365 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000068 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -2.73D-12 DEPred=-7.86D-12 R= 3.47D-01 Trust test= 3.47D-01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.07017044D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 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R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 -0.00000 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0.00000 2.10257 A63 2.07307 -0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08855 -0.00000 0.00000 -0.00000 -0.00000 2.08855 A65 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A66 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A67 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A68 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A69 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A70 2.08836 -0.00000 0.00000 -0.00000 -0.00000 2.08836 A71 2.09545 -0.00000 0.00000 -0.00000 -0.00000 2.09545 A72 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A73 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08001 0.00000 0.00000 -0.00000 -0.00000 2.08001 A75 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A76 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00652 -0.00000 0.00000 -0.00000 -0.00000 0.00652 D2 3.13216 -0.00000 0.00000 -0.00001 -0.00001 3.13215 D3 -0.00754 0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12301 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0.00000 0.00000 0.00001 0.00001 -0.23586 D60 -2.57319 -0.00000 0.00000 0.00000 0.00000 -2.57319 D61 2.28093 0.00000 0.00000 0.00000 0.00000 2.28093 D62 -0.05639 -0.00000 0.00000 -0.00000 -0.00000 -0.05639 D63 3.12898 -0.00000 0.00000 0.00000 0.00000 3.12899 D64 -0.20703 -0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 -0.00000 0.00000 -0.00000 -0.00000 -0.02914 D66 2.91803 0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.84899 0.00000 0.00000 0.00001 0.00001 -2.84899 D68 0.46128 0.00000 0.00000 0.00001 0.00001 0.46129 D69 0.48345 0.00000 0.00000 0.00000 0.00000 0.48346 D70 -2.48946 0.00000 0.00000 0.00001 0.00001 -2.48945 D71 -0.25036 -0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71138 -0.00000 0.00000 -0.00001 -0.00001 2.71138 D73 2.79354 -0.00000 0.00000 -0.00001 -0.00001 2.79353 D74 -0.24760 -0.00000 0.00000 -0.00000 -0.00000 -0.24761 D75 -0.05202 0.00000 0.00000 0.00001 0.00001 -0.05202 D76 3.07274 -0.00000 0.00000 -0.00001 -0.00001 3.07274 D77 1.28438 0.00000 0.00000 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D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.516711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726244 5.241567 7.313081 2 9 0 -1.081865 8.017201 3.886833 3 9 0 3.941651 9.708344 4.064299 4 8 0 3.113900 5.632920 4.849579 5 1 0 3.282471 5.418428 3.910384 6 7 0 5.207493 7.486088 0.927572 7 7 0 4.350356 6.048711 2.434531 8 7 0 4.957711 7.084140 3.062223 9 7 0 2.066857 7.504847 8.473762 10 7 0 -0.539453 9.410674 15.374401 11 6 0 4.524252 6.338767 1.157627 12 6 0 5.457690 7.928328 2.149270 13 6 0 4.960704 7.154521 4.513456 14 6 0 3.562362 6.916848 5.053809 15 6 0 2.449999 8.030576 4.955209 16 6 0 1.092089 7.559622 4.616736 17 6 0 0.152588 8.435585 4.211254 18 6 0 0.395055 9.854206 4.354239 19 6 0 1.684731 10.264446 4.333335 20 6 0 2.693055 9.394719 4.472174 21 6 0 3.118941 7.538280 6.306804 22 6 0 2.337664 6.872039 7.368979 23 6 0 1.066148 5.465778 8.879132 24 6 0 1.345588 6.720384 9.345922 25 6 0 0.942357 7.281874 10.649959 26 6 0 0.409125 6.470521 11.659453 27 6 0 0.024270 7.012880 12.874903 28 6 0 0.175044 8.386302 13.099523 29 6 0 0.713291 9.206748 12.102111 30 6 0 1.092538 8.653109 10.889378 31 6 0 -0.220014 8.952802 14.357642 32 1 0 4.145265 5.699402 0.373726 33 1 0 5.983129 8.833373 2.414299 34 1 0 0.855980 6.507985 4.712355 35 1 0 -0.443577 10.491732 4.629361 36 1 0 3.764653 8.310640 6.711801 37 1 0 0.507936 4.673842 9.356465 38 1 0 0.300702 5.402570 11.506650 39 1 0 -0.386298 6.377453 13.651145 40 1 0 0.830718 10.269919 12.278278 41 1 0 1.509735 9.282274 10.112424 42 1 0 5.360170 8.120803 4.807215 43 1 0 5.603742 6.364747 4.909701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227695 0.000000 3 F 5.951026 5.303506 0.000000 4 O 2.854398 4.920988 4.232129 0.000000 5 H 3.745860 5.079528 4.342992 0.978013 0.000000 6 N 7.611288 6.971035 4.047200 4.816587 4.108296 7 N 5.598009 5.957614 4.026921 2.744843 1.927636 8 N 5.648651 6.166609 2.987135 2.949631 2.510061 9 N 2.566249 5.587206 5.273862 4.211308 5.162874 10 N 9.354128 11.584480 12.169113 11.763940 12.726696 11 C 6.849987 6.457109 4.488007 4.014701 3.157011 12 C 6.914284 6.767038 3.022278 4.248991 3.759348 13 C 4.686046 6.135919 2.786076 2.416389 2.488811 14 C 3.358900 4.913396 2.985873 1.375245 1.905523 15 C 3.723164 3.689941 2.415296 2.490116 2.933936 16 C 3.611898 2.338421 3.611398 2.802520 3.143472 17 C 4.722232 1.343193 3.999814 4.126956 4.357743 18 C 5.639436 2.402987 3.561416 5.045467 5.311336 19 C 5.840370 3.592148 2.339940 4.874430 5.120112 20 C 5.123880 4.060813 1.350450 3.804034 4.058806 21 C 2.868290 4.871590 3.227206 2.398735 3.203645 22 C 1.742240 5.012975 4.640938 2.912959 3.868787 23 C 1.714210 6.003896 7.032105 4.523110 5.440844 24 C 2.542488 6.113585 6.600227 4.952435 5.915376 25 C 3.988996 7.097749 7.632460 6.409294 7.373630 26 C 4.704900 8.064049 8.980457 7.375078 8.331331 27 C 6.080142 9.111399 10.011900 8.709531 9.670612 28 C 6.765980 9.305359 9.877773 9.180390 10.144192 29 C 6.299488 8.492844 8.676425 8.434121 9.383839 30 C 4.982981 7.359894 7.470788 7.048873 7.997832 31 C 8.196769 10.547794 11.128487 10.608481 11.571706 32 H 7.363146 6.710961 5.452834 4.593625 3.651207 33 H 7.417561 7.262825 2.766894 4.940239 4.603658 34 H 3.020753 2.591228 4.492620 2.425443 2.778155 35 H 6.282890 2.661214 4.490347 6.025960 6.335516 36 H 3.733077 5.617409 2.999028 3.325889 4.055283 37 H 2.445813 6.604725 8.071161 5.293666 6.157292 38 H 4.432168 8.173701 9.337280 7.230750 8.160542 39 H 6.776734 9.925441 11.033295 9.501225 10.452847 40 H 7.123164 8.896575 8.801291 9.049876 9.978461 41 H 4.920418 6.861107 6.532655 6.602172 7.519122 42 H 5.270179 6.508276 2.254863 3.352177 3.524765 43 H 4.698166 6.962342 3.828431 2.595862 2.698602 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173673 6.618686 6.149698 0.000000 10 N 15.666598 14.235633 13.682883 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805406 15.401116 12 C 1.323149 2.200119 1.340192 7.188622 14.596820 13 C 3.609627 2.432543 1.452941 4.917428 12.381522 14 C 4.478428 2.869706 2.437498 3.778672 11.382385 15 C 4.911426 3.727327 3.281427 3.578184 10.927078 16 C 5.527376 4.202520 4.193522 3.978671 11.037014 17 C 6.102145 5.145403 5.122098 4.764418 11.227002 18 C 6.364714 5.814764 5.491848 5.028407 11.068604 19 C 5.632792 5.336987 4.737348 4.990445 11.295178 20 C 4.746522 4.253752 3.529221 4.469502 11.371364 21 C 5.770695 4.327783 3.756944 2.409087 9.955451 22 C 7.078467 5.392362 5.045570 1.301664 8.877458 23 C 9.190197 7.256633 7.183300 2.307281 7.767153 24 C 9.293505 7.566182 7.257040 1.377053 6.865391 25 C 10.618752 8.979332 8.586961 2.459685 5.389610 26 C 11.799534 10.040439 9.745693 3.737183 4.831680 27 C 13.031824 11.342222 10.983288 4.876908 3.509229 28 C 13.201982 11.689295 11.194504 5.074799 2.595171 29 C 12.166711 10.801090 10.209807 4.230074 3.509819 30 C 10.841235 9.427656 8.869362 2.846578 4.832466 31 C 14.559391 13.095137 12.565318 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555115 16.147457 33 H 2.151080 3.228110 2.128638 7.336161 14.520385 34 H 5.849524 4.196437 4.458597 4.075308 11.137866 35 H 7.394033 6.894890 6.575828 5.477516 10.799711 36 H 6.018220 4.873849 4.030770 2.576106 9.735299 37 H 10.051906 8.035399 8.076356 3.350222 7.729822 38 H 11.846288 9.955930 9.788961 4.091122 5.632961 39 H 13.943059 12.180164 11.882050 5.839031 3.491918 40 H 12.479760 11.274121 10.588528 4.862921 3.493086 41 H 10.062863 8.801994 8.150194 2.480896 5.648367 42 H 3.934185 3.308008 2.069213 4.966778 12.171061 43 H 4.155932 2.792368 2.085199 5.148972 12.511053 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054583 3.612714 1.517837 0.000000 15 C 4.646114 4.114603 2.695599 1.577170 0.000000 16 C 5.023511 5.028201 3.891138 2.589680 1.476577 17 C 5.729985 5.714298 4.985020 3.826621 2.448592 18 C 6.294991 5.848176 5.306486 4.375992 2.812398 19 C 5.793009 4.945989 4.520627 3.905252 2.441831 20 C 4.866040 3.897357 3.187855 2.689580 1.467408 21 C 5.470627 4.786123 2.599127 1.467242 1.586394 22 C 6.606545 6.172169 3.887691 2.619524 2.679759 23 C 8.505425 8.404811 6.089216 4.792681 4.887781 24 C 8.791912 8.376175 6.050642 4.834762 4.713246 25 C 10.189396 9.647168 7.336212 6.189876 5.938325 26 C 11.280070 10.865394 8.500000 7.333257 7.179542 27 C 12.569758 12.058163 9.710934 8.584686 8.345143 28 C 12.873107 12.166516 9.906582 8.852499 8.463557 29 C 11.938613 11.099672 8.935314 7.939737 7.448338 30 C 10.575435 9.796394 7.606632 6.570274 6.119199 31 C 14.268204 13.502970 11.268614 10.247575 9.817597 32 H 1.080240 3.137376 4.463146 4.870844 5.412789 33 H 3.151286 1.079552 2.875822 4.062042 4.425349 34 H 5.110866 5.455503 4.160087 2.758308 2.217691 35 H 7.347066 6.895422 6.352689 5.385861 3.812643 36 H 5.942568 4.881518 2.756786 2.175435 2.211869 37 H 9.280287 9.329277 7.031049 5.733537 5.866031 38 H 11.216823 10.978822 8.584272 7.387194 7.378839 39 H 13.423971 12.994250 10.615631 9.476131 9.294982 40 H 12.359815 11.379311 9.330324 8.420090 7.827136 41 H 9.896461 8.990625 6.912667 5.949631 5.389593 42 H 4.146554 2.666688 1.086080 2.177712 2.915329 43 H 3.904361 3.175861 1.092818 2.119625 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783453 2.388954 1.353513 0.000000 20 C 2.439584 2.728002 2.346453 1.338813 0.000000 21 C 2.639112 3.741088 4.073766 3.658349 2.644544 22 C 3.098236 4.146138 4.664301 4.598900 3.857680 23 C 4.748987 5.607445 6.339031 6.638835 6.124107 24 C 4.809760 5.543464 5.970029 6.148286 5.720241 25 C 6.041468 6.588756 6.822940 7.024713 6.759740 26 C 7.159082 7.707332 8.050818 8.348236 8.088526 27 C 8.344848 8.780625 8.989567 9.289144 9.132438 28 C 8.572167 8.888434 8.870351 9.091349 9.043696 29 C 7.673810 7.948252 7.781388 7.900399 7.884843 30 C 6.367240 6.747456 6.681104 6.777079 6.655235 31 C 9.927125 10.166393 10.062748 10.287623 10.315219 32 H 5.548462 6.176956 6.868111 6.524749 5.706273 33 H 5.513206 6.114122 6.002669 4.920050 3.921038 34 H 1.082050 2.112227 3.396747 3.865421 3.430126 35 H 3.309939 2.181277 1.088777 2.160783 3.326651 36 H 3.477919 4.394925 4.392594 3.714907 2.709147 37 H 5.579785 6.383587 7.202164 7.607334 7.135666 38 H 7.262925 7.902147 8.425137 8.775524 8.434718 39 H 9.230585 9.676665 9.956444 10.306282 10.140997 40 H 8.131005 8.300694 7.946887 7.990712 8.072765 41 H 5.774474 6.114127 5.892904 5.864568 5.764141 42 H 4.309028 5.251017 5.278470 4.281194 2.974663 43 H 4.676384 5.872928 6.294067 5.558641 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492805 5.521956 4.950450 3.765419 2.422056 30 C 5.133140 4.137120 3.768403 2.486305 1.400057 31 C 8.829806 7.727400 6.620243 5.705448 4.229660 32 H 6.295731 7.319567 9.048618 9.454147 10.879513 33 H 5.003243 6.456399 8.792694 8.603424 9.779704 34 H 2.953771 3.063588 4.300279 4.664202 5.988447 35 H 4.922218 5.323814 6.752780 6.298423 6.962155 36 H 1.085130 2.130200 4.480234 3.913999 4.953060 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288253 4.840339 2.737472 2.738095 2.162735 39 H 8.220314 6.865144 5.070784 4.653168 3.404471 40 H 6.953870 6.157735 5.889769 4.632817 3.404746 41 H 4.484841 3.744488 4.035272 2.679132 2.147664 42 H 2.758842 4.154225 6.486008 6.219156 7.372824 43 H 3.082745 4.119788 6.095432 6.159416 7.451187 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913060 13.228274 13.598823 12.713573 11.341184 33 H 11.051039 12.175649 12.169951 11.034686 9.786589 34 H 6.961556 8.220331 8.621852 7.868429 6.543174 35 H 8.143675 8.961599 8.749810 7.670171 6.702835 36 H 6.254988 7.325195 7.327620 6.258536 4.970879 37 H 2.922597 4.252580 5.282391 5.303582 4.304201 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613329 9.735857 9.783577 8.717125 7.449076 43 H 8.517886 9.746539 10.031482 9.150096 7.832247 31 32 33 34 35 31 C 0.000000 32 H 15.006338 0.000000 33 H 13.458703 4.166948 0.000000 34 H 10.008319 5.504262 6.080801 0.000000 35 H 9.851789 7.882533 6.997085 4.191178 0.000000 36 H 8.645741 6.865465 4.864504 3.963297 5.177154 37 H 6.622022 9.745334 9.771034 5.005295 7.556371 38 H 4.582951 11.781798 11.257496 6.905992 8.587819 39 H 2.675669 14.045806 13.147922 9.025645 9.915804 40 H 2.676301 13.175515 11.220921 8.449614 7.757510 41 H 4.595917 10.706317 8.914813 6.106130 5.944931 42 H 11.092400 5.195672 2.573301 4.785176 6.271875 43 H 11.396392 4.810915 3.530592 4.754020 7.326709 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591389 2.279756 0.000000 39 H 8.313971 4.705977 2.453818 0.000000 40 H 6.590328 6.321175 4.956552 4.303159 0.000000 41 H 4.194397 4.776266 4.296245 4.955347 2.475364 42 H 2.491818 7.491421 8.824366 10.690007 8.997300 43 H 3.227431 6.971378 8.518671 10.596867 9.608749 41 42 43 41 H 0.000000 42 H 6.657335 0.000000 43 H 7.234721 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258407 0.0643662 0.0619600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8516287399 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8174813630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1701 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2233 211. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001234 -0.000000199 -0.000000168 2 9 -0.000000223 -0.000001667 0.000000035 3 9 -0.000001351 0.000001069 0.000000262 4 8 0.000001013 0.000000674 -0.000000066 5 1 0.000001260 0.000000862 -0.000000073 6 7 -0.000000233 0.000002142 -0.000000110 7 7 0.000001804 0.000001291 -0.000000075 8 7 -0.000000036 0.000001875 -0.000000062 9 7 0.000000248 -0.000000172 0.000000090 10 7 -0.000001141 -0.000001807 0.000000149 11 6 0.000000239 0.000001627 -0.000000109 12 6 -0.000000060 0.000001955 0.000000351 13 6 0.000000290 0.000001710 -0.000000285 14 6 0.000000511 0.000000777 -0.000000118 15 6 -0.000000309 0.000000460 -0.000000326 16 6 0.000000096 -0.000000545 0.000000083 17 6 -0.000000540 -0.000000800 0.000000136 18 6 -0.000001471 -0.000001317 0.000000095 19 6 -0.000001261 0.000000356 0.000000148 20 6 -0.000000838 0.000000052 0.000000121 21 6 -0.000000216 0.000000555 0.000000094 22 6 0.000000638 -0.000000043 0.000000059 23 6 0.000001227 -0.000000806 -0.000000145 24 6 0.000000474 -0.000000549 -0.000000079 25 6 0.000000228 -0.000000831 -0.000000024 26 6 0.000000620 -0.000001277 0.000000061 27 6 0.000000296 -0.000001257 0.000000039 28 6 -0.000000530 -0.000001317 0.000000163 29 6 -0.000000954 -0.000001233 0.000000272 30 6 -0.000000572 -0.000000715 0.000000105 31 6 -0.000000519 -0.000002078 -0.000000336 32 1 0.000001046 0.000001435 -0.000000144 33 1 -0.000000750 0.000002476 0.000000043 34 1 0.000000612 -0.000000615 -0.000000025 35 1 -0.000001660 -0.000001306 0.000000072 36 1 -0.000000471 0.000000933 0.000000015 37 1 0.000001553 -0.000001029 -0.000000179 38 1 0.000001198 -0.000001301 -0.000000144 39 1 0.000000650 -0.000001762 -0.000000133 40 1 -0.000001500 -0.000001043 0.000000110 41 1 -0.000000919 -0.000000535 0.000000084 42 1 -0.000000356 0.000001908 0.000000033 43 1 0.000000670 0.000002046 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002476 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000692 RMS 0.000000169 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -2.27D-12 DEPred=-2.52D-11 R= 9.03D-02 Trust test= 9.03D-02 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.23809749D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23866 0.76134 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 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 0.00000 -0.00000 2.77269 R23 2.79033 -0.00000 -0.00000 0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D94 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 0.00000 -0.00700 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00441 -0.00000 -0.00000 0.00000 -0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D108 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.830462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726239 5.241568 7.313079 2 9 0 -1.081856 8.017186 3.886820 3 9 0 3.941656 9.708348 4.064322 4 8 0 3.113909 5.632918 4.849583 5 1 0 3.282485 5.418425 3.910389 6 7 0 5.207459 7.486104 0.927570 7 7 0 4.350372 6.048703 2.434535 8 7 0 4.957710 7.084144 3.062223 9 7 0 2.066868 7.504842 8.473768 10 7 0 -0.539457 9.410680 15.374397 11 6 0 4.524246 6.338767 1.157629 12 6 0 5.457662 7.928345 2.149267 13 6 0 4.960708 7.154524 4.513455 14 6 0 3.562369 6.916847 5.053812 15 6 0 2.450001 8.030573 4.955212 16 6 0 1.092095 7.559615 4.616736 17 6 0 0.152594 8.435574 4.211245 18 6 0 0.395056 9.854196 4.354227 19 6 0 1.684731 10.264443 4.333332 20 6 0 2.693056 9.394717 4.472181 21 6 0 3.118945 7.538278 6.306808 22 6 0 2.337671 6.872036 7.368982 23 6 0 1.066143 5.465780 8.879131 24 6 0 1.345592 6.720382 9.345925 25 6 0 0.942361 7.281873 10.649961 26 6 0 0.409107 6.470525 11.659448 27 6 0 0.024250 7.012885 12.874896 28 6 0 0.175045 8.386304 13.099523 29 6 0 0.713314 9.206745 12.102120 30 6 0 1.092563 8.653105 10.889387 31 6 0 -0.220016 8.952805 14.357640 32 1 0 4.145263 5.699397 0.373731 33 1 0 5.983083 8.833401 2.414293 34 1 0 0.855988 6.507978 4.712357 35 1 0 -0.443581 10.491721 4.629337 36 1 0 3.764655 8.310641 6.711803 37 1 0 0.507925 4.673847 9.356460 38 1 0 0.300667 5.402577 11.506639 39 1 0 -0.386335 6.377462 13.651132 40 1 0 0.830757 10.269913 12.278292 41 1 0 1.509776 9.282266 10.112440 42 1 0 5.360174 8.120806 4.807215 43 1 0 5.603750 6.364751 4.909697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227686 0.000000 3 F 5.951018 5.303509 0.000000 4 O 2.854400 4.920985 4.232130 0.000000 5 H 3.745862 5.079526 4.342999 0.978013 0.000000 6 N 7.611279 6.970990 4.047202 4.816579 4.108289 7 N 5.598012 5.957614 4.026942 2.744845 1.927636 8 N 5.648653 6.166595 2.987142 2.949630 2.510057 9 N 2.566249 5.587222 5.273848 4.211307 5.162875 10 N 9.354128 11.584492 12.169091 11.763940 12.726697 11 C 6.849982 6.457085 4.488023 4.014697 3.157006 12 C 6.914278 6.766999 3.022270 4.248984 3.759341 13 C 4.686053 6.135914 2.786074 2.416388 2.488808 14 C 3.358902 4.913395 2.985871 1.375245 1.905523 15 C 3.723160 3.689940 2.415295 2.490116 2.933939 16 C 3.611890 2.338421 3.611400 2.802519 3.143474 17 C 4.722225 1.343193 3.999816 4.126953 4.357743 18 C 5.639431 2.402986 3.561416 5.045465 5.311337 19 C 5.840367 3.592150 2.339940 4.874432 5.120116 20 C 5.123874 4.060813 1.350450 3.804035 4.058810 21 C 2.868291 4.871594 3.227197 2.398734 3.203645 22 C 1.742240 5.012982 4.640928 2.912959 3.868788 23 C 1.714210 6.003894 7.032094 4.523112 5.440846 24 C 2.542488 6.113594 6.600213 4.952435 5.915377 25 C 3.988996 7.097761 7.632443 6.409295 7.373632 26 C 4.704900 8.064048 8.980442 7.375080 8.331334 27 C 6.080143 9.111399 10.011883 8.709532 9.670614 28 C 6.765980 9.305372 9.877753 9.180390 10.144193 29 C 6.299488 8.492870 8.676404 8.434120 9.383840 30 C 4.982981 7.359921 7.470769 7.048872 7.997832 31 C 8.196769 10.547807 11.128466 10.608481 11.571707 32 H 7.363141 6.710941 5.452854 4.593622 3.651204 33 H 7.417553 7.262775 2.766867 4.940231 4.603650 34 H 3.020743 2.591228 4.492623 2.425442 2.778158 35 H 6.282889 2.661212 4.490347 6.025961 6.335517 36 H 3.733079 5.617412 2.999012 3.325888 4.055283 37 H 2.445813 6.604717 8.071149 5.293668 6.157294 38 H 4.432169 8.173689 9.337267 7.230753 8.160545 39 H 6.776735 9.925433 11.033278 9.501228 10.452849 40 H 7.123164 8.896609 8.801269 9.049874 9.978461 41 H 4.920418 6.861146 6.532634 6.602170 7.519122 42 H 5.270185 6.508273 2.254855 3.352176 3.524763 43 H 4.698178 6.962338 3.828428 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173663 6.618691 6.149697 0.000000 10 N 15.666584 14.235637 13.682882 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401111 12 C 1.323149 2.200119 1.340192 7.188612 14.596808 13 C 3.609627 2.432542 1.452941 4.917429 12.381523 14 C 4.478420 2.869710 2.437497 3.778671 11.382384 15 C 4.911407 3.727336 3.281424 3.578186 10.927075 16 C 5.527347 4.202526 4.193514 3.978678 11.037014 17 C 6.102105 5.145406 5.122086 4.764431 11.227009 18 C 6.364673 5.814767 5.491837 5.028422 11.068612 19 C 5.632761 5.336997 4.737342 4.990454 11.295178 20 C 4.746503 4.253764 3.529219 4.469501 11.371355 21 C 5.770685 4.327787 3.756943 2.409087 9.955450 22 C 7.078457 5.392367 5.045570 1.301664 8.877457 23 C 9.190187 7.256637 7.183301 2.307281 7.767153 24 C 9.293495 7.566186 7.257040 1.377053 6.865391 25 C 10.618741 8.979336 8.586961 2.459685 5.389610 26 C 11.799525 10.040444 9.745696 3.737184 4.831680 27 C 13.031815 11.342228 10.983290 4.876909 3.509229 28 C 13.201969 11.689299 11.194503 5.074799 2.595171 29 C 12.166697 10.801094 10.209802 4.230073 3.509818 30 C 10.841221 9.427659 8.869357 2.846576 4.832466 31 C 14.559378 13.095141 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147453 33 H 2.151080 3.228111 2.128638 7.336146 14.520368 34 H 5.849499 4.196442 4.458591 4.075313 11.137866 35 H 7.393989 6.894893 6.575817 5.477540 10.799730 36 H 6.018214 4.873854 4.030770 2.576104 9.735297 37 H 10.051896 8.035402 8.076358 3.350222 7.729823 38 H 11.846282 9.955937 9.788968 4.091124 5.632961 39 H 13.943050 12.180170 11.882054 5.839032 3.491919 40 H 12.479743 11.274123 10.588522 4.862920 3.493084 41 H 10.062847 8.801997 8.150187 2.480894 5.648366 42 H 3.934185 3.308009 2.069213 4.966778 12.171063 43 H 4.155938 2.792360 2.085199 5.148974 12.511060 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612706 1.517837 0.000000 15 C 4.646109 4.114583 2.695600 1.577171 0.000000 16 C 5.023499 5.028174 3.891135 2.589680 1.476576 17 C 5.729966 5.714261 4.985016 3.826620 2.448591 18 C 6.294972 5.848138 5.306483 4.375992 2.812398 19 C 5.793001 4.945958 4.520627 3.905255 2.441833 20 C 4.866039 3.897335 3.187855 2.689580 1.467407 21 C 5.470625 4.786114 2.599129 1.467242 1.586395 22 C 6.606542 6.172160 3.887693 2.619524 2.679760 23 C 8.505420 8.404804 6.089222 4.792682 4.887777 24 C 8.791908 8.376167 6.050645 4.834763 4.713245 25 C 10.189392 9.647158 7.336214 6.189876 5.938324 26 C 11.280067 10.865389 8.500008 7.333259 7.179538 27 C 12.569755 12.058156 9.710941 8.584688 8.345139 28 C 12.873103 12.166506 9.906584 8.852498 8.463555 29 C 11.938608 11.099658 8.935312 7.939735 7.448339 30 C 10.575430 9.796380 7.606629 6.570272 6.119201 31 C 14.268199 13.502959 11.268616 10.247574 9.817594 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151287 1.079552 2.875823 4.062031 4.425321 34 H 5.110854 5.455481 4.160085 2.758308 2.217691 35 H 7.347045 6.895383 6.352689 5.385865 3.812645 36 H 5.942568 4.881511 2.756789 2.175434 2.211869 37 H 9.280282 9.329270 7.031055 5.733538 5.866026 38 H 11.216821 10.978821 8.584284 7.387198 7.378834 39 H 13.423968 12.994246 10.615641 9.476134 9.294977 40 H 12.359810 11.379293 9.330318 8.420087 7.827138 41 H 9.896456 8.990607 6.912658 5.949627 5.389597 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904359 3.175869 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639114 3.741091 4.073772 3.658354 2.644542 22 C 3.098240 4.146145 4.664309 4.598905 3.857678 23 C 4.748983 5.607442 6.339030 6.638833 6.124100 24 C 4.809761 5.543470 5.970038 6.148290 5.720237 25 C 6.041471 6.588764 6.822950 7.024716 6.759734 26 C 7.159077 7.707330 8.050818 8.348233 8.088518 27 C 8.344844 8.780624 8.989568 9.289141 9.132430 28 C 8.572169 8.888443 8.870362 9.091351 9.043689 29 C 7.673818 7.948271 7.781409 7.900407 7.884839 30 C 6.367250 6.747477 6.681127 6.777089 6.655231 31 C 9.927127 10.166400 10.062758 10.287624 10.315211 32 H 5.548454 6.176941 6.868097 6.524746 5.706277 33 H 5.513170 6.114075 6.002617 4.920002 3.921002 34 H 1.082050 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394927 4.392599 3.714909 2.709143 37 H 5.579777 6.383580 7.202159 7.607329 7.135657 38 H 7.262916 7.902137 8.425130 8.775518 8.434709 39 H 9.230578 9.676659 9.956440 10.306276 10.140987 40 H 8.131018 8.300719 7.946915 7.990725 8.072762 41 H 5.774491 6.114158 5.892938 5.864586 5.764141 42 H 4.309027 5.251014 5.278469 4.281194 2.974662 43 H 4.676383 5.872925 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492803 5.521955 4.950451 3.765419 2.422056 30 C 5.133137 4.137119 3.768404 2.486305 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229659 32 H 6.295730 7.319564 9.048613 9.454144 10.879510 33 H 5.003229 6.456386 8.792684 8.603411 9.779690 34 H 2.953772 3.063590 4.300273 4.664202 5.988449 35 H 4.922228 5.323828 6.752784 6.298439 6.962174 36 H 1.085130 2.130200 4.480235 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288256 4.840341 2.737471 2.738096 2.162736 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953866 6.157733 5.889770 4.632817 3.404746 41 H 4.484836 3.744486 4.035273 2.679132 2.147664 42 H 2.758845 4.154227 6.486013 6.219159 7.372826 43 H 3.082748 4.119793 6.095443 6.159423 7.451194 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913056 13.228271 13.598820 12.713571 11.341182 33 H 11.051030 12.175639 12.169936 11.034665 9.786568 34 H 6.961550 8.220327 8.621853 7.868437 6.543183 35 H 8.143682 8.961608 8.749831 7.670206 6.702871 36 H 6.254991 7.325197 7.327618 6.258530 4.970872 37 H 2.922596 4.252580 5.282392 5.303583 4.304203 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735864 9.783579 8.717122 7.449072 43 H 8.517901 9.746552 10.031488 9.150095 7.832245 31 32 33 34 35 31 C 0.000000 32 H 15.006334 0.000000 33 H 13.458686 4.166948 0.000000 34 H 10.008320 5.504254 6.080772 0.000000 35 H 9.851809 7.882515 6.997032 4.191179 0.000000 36 H 8.645739 6.865466 4.864493 3.963297 5.177164 37 H 6.622023 9.745328 9.771025 5.005286 7.556369 38 H 4.582951 11.781794 11.257494 6.905981 8.587816 39 H 2.675669 14.045802 13.147915 9.025636 9.915805 40 H 2.676301 13.175513 11.220895 8.449625 7.757554 41 H 4.595917 10.706316 8.914786 6.106145 5.944982 42 H 11.092402 5.195672 2.573301 4.785175 6.271878 43 H 11.396399 4.810912 3.530605 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591396 2.279753 0.000000 39 H 8.313975 4.705976 2.453818 0.000000 40 H 6.590319 6.321177 4.956552 4.303159 0.000000 41 H 4.194385 4.776268 4.296246 4.955347 2.475364 42 H 2.491822 7.491428 8.824379 10.690018 8.997292 43 H 3.227436 6.971391 8.518692 10.596884 9.608743 41 42 43 41 H 0.000000 42 H 6.657324 0.000000 43 H 7.234711 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258411 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8521476320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8180002419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001297 -0.000000267 -0.000000107 2 9 -0.000000236 -0.000001664 0.000000040 3 9 -0.000001139 0.000001148 0.000000087 4 8 0.000001100 0.000000679 -0.000000099 5 1 0.000001226 0.000000786 -0.000000115 6 7 0.000000079 0.000002013 0.000000107 7 7 0.000000782 0.000001331 -0.000000144 8 7 0.000000319 0.000001847 -0.000000034 9 7 0.000000049 -0.000000123 0.000000047 10 7 -0.000001032 -0.000001936 0.000000117 11 6 0.000000695 0.000001662 -0.000000080 12 6 -0.000000164 0.000002144 -0.000000148 13 6 0.000000198 0.000001693 0.000000080 14 6 0.000000327 0.000000814 -0.000000037 15 6 -0.000000135 0.000000296 0.000000073 16 6 -0.000000001 -0.000000527 0.000000001 17 6 -0.000000519 -0.000001015 0.000000007 18 6 -0.000001129 -0.000000727 0.000000117 19 6 -0.000001571 -0.000000287 0.000000162 20 6 -0.000001171 0.000000496 0.000000059 21 6 0.000000006 0.000000598 -0.000000063 22 6 0.000000482 0.000000050 -0.000000063 23 6 0.000001229 -0.000000698 -0.000000084 24 6 0.000000456 -0.000000630 -0.000000030 25 6 0.000000189 -0.000000881 -0.000000023 26 6 0.000000666 -0.000001232 -0.000000077 27 6 0.000000335 -0.000001513 -0.000000015 28 6 -0.000000451 -0.000001403 0.000000053 29 6 -0.000000897 -0.000001075 0.000000075 30 6 -0.000000613 -0.000000817 0.000000069 31 6 -0.000000725 -0.000001760 0.000000029 32 1 0.000001052 0.000001458 -0.000000078 33 1 -0.000000721 0.000002342 0.000000066 34 1 0.000000608 -0.000000637 -0.000000054 35 1 -0.000001650 -0.000001361 0.000000165 36 1 -0.000000424 0.000000906 0.000000047 37 1 0.000001628 -0.000001043 -0.000000155 38 1 0.000001240 -0.000001278 -0.000000107 39 1 0.000000695 -0.000001782 -0.000000055 40 1 -0.000001520 -0.000001027 0.000000132 41 1 -0.000000962 -0.000000525 0.000000085 42 1 -0.000000303 0.000001921 0.000000017 43 1 0.000000704 0.000002025 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000026 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 1.41D-11 DEPred=-7.83D-11 R=-1.80D-01 Trust test=-1.80D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.03621788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86165 0.13835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 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0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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=-2.939018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726254 5.241561 7.313084 2 9 0 -1.081853 8.017204 3.886847 3 9 0 3.941667 9.708346 4.064329 4 8 0 3.113907 5.632916 4.849578 5 1 0 3.282481 5.418424 3.910384 6 7 0 5.207440 7.486106 0.927562 7 7 0 4.350365 6.048699 2.434527 8 7 0 4.957706 7.084140 3.062215 9 7 0 2.066879 7.504837 8.473769 10 7 0 -0.539491 9.410689 15.374378 11 6 0 4.524230 6.338768 1.157622 12 6 0 5.457650 7.928344 2.149259 13 6 0 4.960711 7.154515 4.513448 14 6 0 3.562374 6.916842 5.053811 15 6 0 2.450010 8.030574 4.955220 16 6 0 1.092100 7.559623 4.616750 17 6 0 0.152600 8.435587 4.211266 18 6 0 0.395070 9.854206 4.354250 19 6 0 1.684746 10.264449 4.333350 20 6 0 2.693068 9.394718 4.472191 21 6 0 3.118959 7.538270 6.306810 22 6 0 2.337685 6.872029 7.368986 23 6 0 1.066155 5.465774 8.879134 24 6 0 1.345602 6.720378 9.345926 25 6 0 0.942363 7.281871 10.649959 26 6 0 0.409124 6.470522 11.659452 27 6 0 0.024259 7.012885 12.874896 28 6 0 0.175030 8.386307 13.099513 29 6 0 0.713285 9.206750 12.102103 30 6 0 1.092543 8.653107 10.889375 31 6 0 -0.220041 8.952811 14.357626 32 1 0 4.145243 5.699400 0.373723 33 1 0 5.983071 8.833400 2.414284 34 1 0 0.855989 6.507986 4.712370 35 1 0 -0.443564 10.491734 4.629365 36 1 0 3.764674 8.310629 6.711805 37 1 0 0.507934 4.673842 9.356463 38 1 0 0.300703 5.402570 11.506651 39 1 0 -0.386316 6.377461 13.651137 40 1 0 0.830709 10.269922 12.278267 41 1 0 1.509745 9.282269 10.112422 42 1 0 5.360181 8.120795 4.807208 43 1 0 5.603752 6.364739 4.909684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227692 0.000000 3 F 5.951020 5.303510 0.000000 4 O 2.854400 4.920984 4.232131 0.000000 5 H 3.745863 5.079530 4.343001 0.978013 0.000000 6 N 7.611277 6.970986 4.047201 4.816577 4.108286 7 N 5.598013 5.957620 4.026947 2.744845 1.927635 8 N 5.648652 6.166595 2.987143 2.949629 2.510055 9 N 2.566249 5.587208 5.273845 4.211308 5.162876 10 N 9.354127 11.584444 12.169083 11.763941 12.726697 11 C 6.849982 6.457088 4.488026 4.014696 3.157004 12 C 6.914276 6.766994 3.022268 4.248982 3.759338 13 C 4.686051 6.135914 2.786074 2.416388 2.488806 14 C 3.358901 4.913394 2.985872 1.375245 1.905523 15 C 3.723163 3.689940 2.415294 2.490117 2.933942 16 C 3.611895 2.338421 3.611400 2.802519 3.143477 17 C 4.722230 1.343193 3.999817 4.126953 4.357746 18 C 5.639437 2.402986 3.561416 5.045465 5.311339 19 C 5.840372 3.592150 2.339940 4.874432 5.120118 20 C 5.123877 4.060813 1.350450 3.804035 4.058811 21 C 2.868291 4.871593 3.227196 2.398734 3.203646 22 C 1.742240 5.012979 4.640928 2.912960 3.868789 23 C 1.714210 6.003888 7.032093 4.523112 5.440847 24 C 2.542488 6.113579 6.600210 4.952436 5.915378 25 C 3.988996 7.097736 7.632439 6.409296 7.373632 26 C 4.704901 8.064033 8.980437 7.375080 8.331335 27 C 6.080142 9.111376 10.011878 8.709533 9.670615 28 C 6.765980 9.305332 9.877747 9.180391 10.144193 29 C 6.299487 8.492819 8.676397 8.434121 9.383839 30 C 4.982980 7.359875 7.470762 7.048873 7.997832 31 C 8.196768 10.547762 11.128459 10.608481 11.571707 32 H 7.363142 6.710946 5.452858 4.593621 3.651202 33 H 7.417550 7.262766 2.766859 4.940229 4.603647 34 H 3.020746 2.591228 4.492624 2.425441 2.778162 35 H 6.282896 2.661211 4.490347 6.025961 6.335520 36 H 3.733078 5.617411 2.999012 3.325888 4.055283 37 H 2.445814 6.604710 8.071148 5.293669 6.157295 38 H 4.432169 8.173689 9.337263 7.230754 8.160547 39 H 6.776735 9.925417 11.033274 9.501229 10.452851 40 H 7.123163 8.896547 8.801261 9.049874 9.978460 41 H 4.920416 6.861090 6.532627 6.602170 7.519120 42 H 5.270184 6.508272 2.254854 3.352176 3.524761 43 H 4.698175 6.962338 3.828427 2.595863 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618693 6.149698 0.000000 10 N 15.666581 14.235639 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401108 12 C 1.323149 2.200119 1.340192 7.188610 14.596809 13 C 3.609627 2.432542 1.452941 4.917432 12.381533 14 C 4.478419 2.869712 2.437497 3.778672 11.382385 15 C 4.911405 3.727341 3.281424 3.578181 10.927062 16 C 5.527344 4.202532 4.193515 3.978668 11.036988 17 C 6.102101 5.145412 5.122086 4.764419 11.226971 18 C 6.364668 5.814773 5.491837 5.028412 11.068574 19 C 5.632757 5.337003 4.737343 4.990446 11.295151 20 C 4.746501 4.253769 3.529220 4.469495 11.371340 21 C 5.770684 4.327789 3.756943 2.409087 9.955451 22 C 7.078455 5.392368 5.045570 1.301664 8.877457 23 C 9.190184 7.256638 7.183302 2.307281 7.767152 24 C 9.293492 7.566187 7.257041 1.377053 6.865390 25 C 10.618738 8.979338 8.586963 2.459685 5.389610 26 C 11.799522 10.040446 9.745697 3.737182 4.831680 27 C 13.031812 11.342229 10.983292 4.876908 3.509229 28 C 13.201966 11.689301 11.194506 5.074799 2.595171 29 C 12.166693 10.801095 10.209807 4.230075 3.509818 30 C 10.841217 9.427661 8.869361 2.846578 4.832465 31 C 14.559375 13.095142 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147447 33 H 2.151080 3.228111 2.128638 7.336144 14.520369 34 H 5.849497 4.196448 4.458592 4.075302 11.137840 35 H 7.393984 6.894899 6.575817 5.477529 10.799684 36 H 6.018213 4.873856 4.030771 2.576106 9.735304 37 H 10.051894 8.035403 8.076358 3.350222 7.729820 38 H 11.846279 9.955937 9.788966 4.091122 5.632961 39 H 13.943048 12.180171 11.882055 5.839031 3.491919 40 H 12.479740 11.274125 10.588528 4.862922 3.493084 41 H 10.062843 8.801998 8.150192 2.480897 5.648366 42 H 3.934185 3.308009 2.069213 4.966782 12.171074 43 H 4.155939 2.792358 2.085199 5.148980 12.511078 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612704 1.517837 0.000000 15 C 4.646111 4.114580 2.695600 1.577172 0.000000 16 C 5.023501 5.028170 3.891135 2.589679 1.476576 17 C 5.729968 5.714256 4.985016 3.826620 2.448591 18 C 6.294974 5.848132 5.306483 4.375993 2.812398 19 C 5.793003 4.945952 4.520627 3.905256 2.441833 20 C 4.866041 3.897330 3.187855 2.689581 1.467407 21 C 5.470625 4.786112 2.599128 1.467242 1.586395 22 C 6.606541 6.172158 3.887694 2.619524 2.679759 23 C 8.505419 8.404802 6.089223 4.792682 4.887776 24 C 8.791907 8.376165 6.050648 4.834763 4.713240 25 C 10.189390 9.647157 7.336219 6.189877 5.938316 26 C 11.280066 10.865387 8.500010 7.333258 7.179533 27 C 12.569753 12.058155 9.710945 8.584688 8.345132 28 C 12.873100 12.166506 9.906592 8.852499 8.463544 29 C 11.938605 11.099659 8.935322 7.939736 7.448325 30 C 10.575427 9.796380 7.606638 6.570273 6.119187 31 C 14.268196 13.502960 11.268625 10.247575 9.817582 32 H 1.080240 3.137377 4.463145 4.870844 5.412790 33 H 3.151287 1.079551 2.875823 4.062028 4.425314 34 H 5.110857 5.455478 4.160085 2.758307 2.217691 35 H 7.347047 6.895376 6.352689 5.385865 3.812645 36 H 5.942568 4.881510 2.756788 2.175434 2.211869 37 H 9.280281 9.329269 7.031057 5.733538 5.866024 38 H 11.216821 10.978818 8.584282 7.387196 7.378833 39 H 13.423967 12.994244 10.615643 9.476133 9.294972 40 H 12.359806 11.379295 9.330332 8.420089 7.827121 41 H 9.896452 8.990608 6.912671 5.949629 5.389580 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904359 3.175871 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639113 3.741091 4.073772 3.658355 2.644543 22 C 3.098237 4.146143 4.664308 4.598905 3.857678 23 C 4.748979 5.607438 6.339028 6.638832 6.124099 24 C 4.809751 5.543458 5.970027 6.148282 5.720232 25 C 6.041455 6.588744 6.822931 7.024702 6.759726 26 C 7.159068 7.707318 8.050807 8.348225 8.088513 27 C 8.344831 8.780606 8.989551 9.289128 9.132421 28 C 8.572146 8.888411 8.870331 9.091329 9.043676 29 C 7.673790 7.948230 7.781368 7.900379 7.884822 30 C 6.367223 6.747439 6.681090 6.777063 6.655217 31 C 9.927102 10.166366 10.062723 10.287600 10.315197 32 H 5.548458 6.176945 6.868101 6.524750 5.706280 33 H 5.513162 6.114065 6.002606 4.919992 3.920993 34 H 1.082050 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394927 4.392600 3.714911 2.709144 37 H 5.579773 6.383575 7.202156 7.607327 7.135656 38 H 7.262915 7.902137 8.425130 8.775516 8.434707 39 H 9.230568 9.676646 9.956427 10.306267 10.140981 40 H 8.130983 8.300669 7.946864 7.990689 8.072742 41 H 5.774457 6.114111 5.892891 5.864553 5.764122 42 H 4.309026 5.251013 5.278467 4.281193 2.974661 43 H 4.676383 5.872925 6.294065 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492804 5.521956 4.950449 3.765419 2.422056 30 C 5.133139 4.137119 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705447 4.229659 32 H 6.295731 7.319564 9.048612 9.454143 10.879507 33 H 5.003225 6.456383 8.792682 8.603409 9.779689 34 H 2.953770 3.063585 4.300267 4.664191 5.988432 35 H 4.922229 5.323827 6.752782 6.298428 6.962152 36 H 1.085130 2.130200 4.480236 3.914000 4.953063 37 H 4.931813 3.482826 1.080097 2.211358 2.943413 38 H 6.288253 4.840339 2.737473 2.738095 2.162735 39 H 8.220315 6.865144 5.070785 4.653168 3.404471 40 H 6.953869 6.157734 5.889768 4.632817 3.404746 41 H 4.484839 3.744488 4.035271 2.679132 2.147664 42 H 2.758844 4.154228 6.486014 6.219162 7.372832 43 H 3.082748 4.119794 6.095445 6.159429 7.451203 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228268 13.598815 12.713565 11.341177 33 H 11.051027 12.175637 12.169936 11.034667 9.786569 34 H 6.961540 8.220312 8.621830 7.868408 6.543156 35 H 8.143669 8.961587 8.749793 7.670157 6.702828 36 H 6.254991 7.325199 7.327624 6.258539 4.970881 37 H 2.922598 4.252580 5.282390 5.303580 4.304200 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735869 9.783589 8.717135 7.449084 43 H 8.517905 9.746561 10.031503 9.150114 7.832262 31 32 33 34 35 31 C 0.000000 32 H 15.006329 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008295 5.504258 6.080766 0.000000 35 H 9.851766 7.882519 6.997021 4.191179 0.000000 36 H 8.645745 6.865467 4.864490 3.963295 5.177166 37 H 6.622020 9.745327 9.771023 5.005280 7.556366 38 H 4.582951 11.781795 11.257488 6.905979 8.587816 39 H 2.675669 14.045801 13.147912 9.025626 9.915790 40 H 2.676301 13.175506 11.220899 8.449591 7.757491 41 H 4.595917 10.706309 8.914789 6.106113 5.944926 42 H 11.092412 5.195673 2.573301 4.785174 6.271877 43 H 11.396415 4.810911 3.530608 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591392 2.279759 0.000000 39 H 8.313975 4.705978 2.453819 0.000000 40 H 6.590331 6.321173 4.956552 4.303159 0.000000 41 H 4.194399 4.776264 4.296245 4.955347 2.475364 42 H 2.491821 7.491429 8.824376 10.690020 8.997310 43 H 3.227435 6.971394 8.518690 10.596890 9.608767 41 42 43 41 H 0.000000 42 H 6.657340 0.000000 43 H 7.234733 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258417 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526666476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185192449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3332 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2821 1255. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001342 -0.000000241 -0.000000138 2 9 -0.000000294 -0.000001687 -0.000000005 3 9 -0.000001312 0.000001135 0.000000136 4 8 0.000001094 0.000000570 -0.000000089 5 1 0.000001195 0.000000769 -0.000000126 6 7 0.000000076 0.000001997 -0.000000127 7 7 0.000000799 0.000001653 0.000000010 8 7 0.000000269 0.000001679 -0.000000065 9 7 0.000000078 -0.000000167 -0.000000065 10 7 -0.000000931 -0.000002027 0.000000018 11 6 0.000000773 0.000001559 -0.000000075 12 6 -0.000000263 0.000002057 0.000000191 13 6 0.000000266 0.000001669 -0.000000092 14 6 0.000000495 0.000001094 -0.000000031 15 6 -0.000000432 0.000000132 0.000000035 16 6 0.000000005 -0.000000429 -0.000000023 17 6 -0.000000324 -0.000000987 0.000000086 18 6 -0.000001454 -0.000000992 0.000000100 19 6 -0.000001537 0.000000034 0.000000087 20 6 -0.000000708 0.000000327 0.000000160 21 6 -0.000000016 0.000000523 0.000000063 22 6 0.000000338 0.000000127 -0.000000043 23 6 0.000001129 -0.000000737 -0.000000117 24 6 0.000000542 -0.000000524 -0.000000052 25 6 0.000000151 -0.000000876 -0.000000001 26 6 0.000000577 -0.000001214 -0.000000061 27 6 0.000000292 -0.000001639 -0.000000096 28 6 -0.000000383 -0.000001506 -0.000000055 29 6 -0.000000804 -0.000001032 0.000000012 30 6 -0.000000552 -0.000000818 0.000000037 31 6 -0.000000901 -0.000001536 0.000000378 32 1 0.000001063 0.000001436 -0.000000121 33 1 -0.000000690 0.000002398 0.000000040 34 1 0.000000608 -0.000000574 -0.000000059 35 1 -0.000001613 -0.000001340 0.000000138 36 1 -0.000000404 0.000000918 0.000000010 37 1 0.000001658 -0.000001083 -0.000000132 38 1 0.000001188 -0.000001273 -0.000000125 39 1 0.000000647 -0.000001773 -0.000000051 40 1 -0.000001437 -0.000001015 0.000000179 41 1 -0.000000904 -0.000000544 0.000000116 42 1 -0.000000300 0.000001885 0.000000027 43 1 0.000000672 0.000002052 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000078 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.73D-11 DEPred=-2.94D-12 R= 5.88D+00 Trust test= 5.88D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.69537602D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15750 0.84250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77269 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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=-2.560913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726241 5.241567 7.313080 2 9 0 -1.081858 8.017189 3.886827 3 9 0 3.941655 9.708347 4.064316 4 8 0 3.113908 5.632918 4.849582 5 1 0 3.282482 5.418426 3.910388 6 7 0 5.207464 7.486102 0.927569 7 7 0 4.350368 6.048705 2.434533 8 7 0 4.957710 7.084144 3.062222 9 7 0 2.066869 7.504842 8.473767 10 7 0 -0.539462 9.410681 15.374395 11 6 0 4.524245 6.338768 1.157627 12 6 0 5.457667 7.928342 2.149267 13 6 0 4.960708 7.154523 4.513454 14 6 0 3.562369 6.916847 5.053811 15 6 0 2.450002 8.030573 4.955213 16 6 0 1.092095 7.559616 4.616737 17 6 0 0.152592 8.435576 4.211251 18 6 0 0.395056 9.854197 4.354234 19 6 0 1.684731 10.264443 4.333336 20 6 0 2.693056 9.394717 4.472180 21 6 0 3.118946 7.538278 6.306807 22 6 0 2.337673 6.872035 7.368982 23 6 0 1.066145 5.465779 8.879131 24 6 0 1.345594 6.720382 9.345925 25 6 0 0.942361 7.281873 10.649960 26 6 0 0.409111 6.470524 11.659449 27 6 0 0.024253 7.012885 12.874896 28 6 0 0.175043 8.386304 13.099521 29 6 0 0.713309 9.206746 12.102117 30 6 0 1.092559 8.653105 10.889385 31 6 0 -0.220019 8.952806 14.357638 32 1 0 4.145261 5.699399 0.373728 33 1 0 5.983092 8.833395 2.414293 34 1 0 0.855987 6.507979 4.712358 35 1 0 -0.443580 10.491723 4.629348 36 1 0 3.764657 8.310640 6.711803 37 1 0 0.507926 4.673846 9.356461 38 1 0 0.300674 5.402575 11.506641 39 1 0 -0.386330 6.377462 13.651133 40 1 0 0.830748 10.269915 12.278287 41 1 0 1.509770 9.282267 10.112436 42 1 0 5.360174 8.120805 4.807214 43 1 0 5.603749 6.364750 4.909696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227686 0.000000 3 F 5.951020 5.303508 0.000000 4 O 2.854400 4.920986 4.232130 0.000000 5 H 3.745862 5.079527 4.342998 0.978013 0.000000 6 N 7.611281 6.971000 4.047200 4.816581 4.108290 7 N 5.598012 5.957614 4.026937 2.744845 1.927636 8 N 5.648653 6.166598 2.987140 2.949630 2.510058 9 N 2.566249 5.587218 5.273852 4.211307 5.162875 10 N 9.354128 11.584482 12.169095 11.763940 12.726697 11 C 6.849983 6.457091 4.488019 4.014698 3.157007 12 C 6.914280 6.767008 3.022271 4.248985 3.759343 13 C 4.686052 6.135916 2.786074 2.416388 2.488808 14 C 3.358902 4.913395 2.985872 1.375245 1.905523 15 C 3.723160 3.689941 2.415295 2.490116 2.933939 16 C 3.611891 2.338421 3.611399 2.802519 3.143474 17 C 4.722225 1.343193 3.999816 4.126954 4.357743 18 C 5.639431 2.402987 3.561416 5.045466 5.311337 19 C 5.840366 3.592149 2.339940 4.874431 5.120115 20 C 5.123875 4.060813 1.350450 3.804034 4.058809 21 C 2.868291 4.871593 3.227199 2.398734 3.203645 22 C 1.742240 5.012980 4.640931 2.912959 3.868788 23 C 1.714210 6.003891 7.032096 4.523112 5.440846 24 C 2.542488 6.113590 6.600216 4.952435 5.915377 25 C 3.988996 7.097755 7.632447 6.409295 7.373632 26 C 4.704900 8.064044 8.980445 7.375080 8.331333 27 C 6.080142 9.111394 10.011887 8.709532 9.670614 28 C 6.765980 9.305363 9.877757 9.180390 10.144193 29 C 6.299488 8.492859 8.676408 8.434120 9.383840 30 C 4.982981 7.359911 7.470773 7.048873 7.997832 31 C 8.196769 10.547797 11.128470 10.608481 11.571707 32 H 7.363143 6.710945 5.452848 4.593623 3.651204 33 H 7.417555 7.262787 2.766872 4.940233 4.603652 34 H 3.020744 2.591228 4.492622 2.425442 2.778158 35 H 6.282887 2.661212 4.490347 6.025961 6.335518 36 H 3.733079 5.617411 2.999016 3.325888 4.055283 37 H 2.445813 6.604714 8.071151 5.293668 6.157294 38 H 4.432169 8.173687 9.337270 7.230753 8.160545 39 H 6.776735 9.925429 11.033282 9.501228 10.452849 40 H 7.123164 8.896597 8.801274 9.049874 9.978461 41 H 4.920418 6.861134 6.532639 6.602170 7.519121 42 H 5.270185 6.508273 2.254857 3.352176 3.524763 43 H 4.698176 6.962339 3.828429 2.595862 2.698597 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173665 6.618690 6.149697 0.000000 10 N 15.666587 14.235637 13.682883 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805404 15.401112 12 C 1.323149 2.200119 1.340192 7.188614 14.596811 13 C 3.609627 2.432543 1.452941 4.917429 12.381524 14 C 4.478422 2.869710 2.437498 3.778671 11.382384 15 C 4.911411 3.727334 3.281424 3.578186 10.927074 16 C 5.527353 4.202525 4.193516 3.978676 11.037011 17 C 6.102114 5.145406 5.122089 4.764428 11.227001 18 C 6.364682 5.814767 5.491840 5.028418 11.068603 19 C 5.632768 5.336995 4.737344 4.990451 11.295173 20 C 4.746507 4.253761 3.529220 4.469501 11.371355 21 C 5.770687 4.327787 3.756944 2.409087 9.955450 22 C 7.078459 5.392366 5.045570 1.301664 8.877457 23 C 9.190189 7.256637 7.183302 2.307281 7.767153 24 C 9.293497 7.566185 7.257040 1.377053 6.865391 25 C 10.618743 8.979336 8.586961 2.459685 5.389610 26 C 11.799527 10.040444 9.745696 3.737183 4.831680 27 C 13.031817 11.342227 10.983290 4.876909 3.509229 28 C 13.201972 11.689298 11.194504 5.074799 2.595171 29 C 12.166699 10.801093 10.209804 4.230074 3.509819 30 C 10.841223 9.427659 8.869358 2.846576 4.832466 31 C 14.559380 13.095140 12.565318 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147453 33 H 2.151080 3.228111 2.128638 7.336149 14.520372 34 H 5.849504 4.196441 4.458592 4.075313 11.137863 35 H 7.393999 6.894893 6.575820 5.477533 10.799716 36 H 6.018215 4.873853 4.030771 2.576104 9.735298 37 H 10.051898 8.035402 8.076358 3.350222 7.729822 38 H 11.846284 9.955936 9.788967 4.091124 5.632961 39 H 13.943052 12.180169 11.882055 5.839032 3.491919 40 H 12.479746 11.274123 10.588523 4.862920 3.493085 41 H 10.062850 8.801996 8.150188 2.480894 5.648366 42 H 3.934185 3.308009 2.069213 4.966778 12.171064 43 H 4.155936 2.792362 2.085199 5.148974 12.511061 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612708 1.517837 0.000000 15 C 4.646110 4.114588 2.695600 1.577171 0.000000 16 C 5.023502 5.028180 3.891136 2.589680 1.476576 17 C 5.729971 5.714270 4.985017 3.826620 2.448591 18 C 6.294977 5.848147 5.306484 4.375992 2.812398 19 C 5.793003 4.945965 4.520627 3.905254 2.441832 20 C 4.866039 3.897339 3.187855 2.689580 1.467408 21 C 5.470625 4.786116 2.599128 1.467242 1.586395 22 C 6.606542 6.172162 3.887693 2.619524 2.679760 23 C 8.505421 8.404806 6.089221 4.792682 4.887777 24 C 8.791909 8.376169 6.050645 4.834763 4.713244 25 C 10.189393 9.647160 7.336214 6.189876 5.938323 26 C 11.280068 10.865390 8.500007 7.333259 7.179538 27 C 12.569756 12.058158 9.710941 8.584688 8.345139 28 C 12.873103 12.166508 9.906585 8.852499 8.463554 29 C 11.938609 11.099661 8.935313 7.939735 7.448337 30 C 10.575430 9.796383 7.606630 6.570272 6.119199 31 C 14.268200 13.502962 11.268616 10.247575 9.817593 32 H 1.080240 3.137377 4.463146 4.870843 5.412788 33 H 3.151286 1.079551 2.875823 4.062033 4.425327 34 H 5.110856 5.455485 4.160086 2.758308 2.217691 35 H 7.347051 6.895392 6.352689 5.385864 3.812645 36 H 5.942568 4.881513 2.756788 2.175434 2.211869 37 H 9.280283 9.329272 7.031055 5.733539 5.866026 38 H 11.216822 10.978822 8.584282 7.387198 7.378834 39 H 13.423969 12.994248 10.615641 9.476134 9.294977 40 H 12.359810 11.379297 9.330320 8.420087 7.827136 41 H 9.896456 8.990610 6.912660 5.949627 5.389595 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904360 3.175867 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741090 4.073770 3.658352 2.644543 22 C 3.098239 4.146144 4.664307 4.598903 3.857679 23 C 4.748982 5.607440 6.339028 6.638831 6.124101 24 C 4.809760 5.543467 5.970034 6.148287 5.720237 25 C 6.041469 6.588759 6.822944 7.024712 6.759735 26 C 7.159076 7.707327 8.050814 8.348230 8.088519 27 C 8.344842 8.780620 8.989563 9.289137 9.132430 28 C 8.572165 8.888436 8.870354 9.091346 9.043689 29 C 7.673814 7.948263 7.781399 7.900402 7.884838 30 C 6.367246 6.747469 6.681118 6.777083 6.655231 31 C 9.927123 10.166393 10.062749 10.287619 10.315211 32 H 5.548455 6.176944 6.868100 6.524747 5.706275 33 H 5.513178 6.114085 6.002628 4.920013 3.921010 34 H 1.082050 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477919 4.394926 4.392597 3.714908 2.709144 37 H 5.579776 6.383578 7.202156 7.607327 7.135658 38 H 7.262916 7.902136 8.425128 8.775516 8.434710 39 H 9.230576 9.676655 9.956435 10.306273 10.140988 40 H 8.131012 8.300709 7.946903 7.990718 8.072761 41 H 5.774486 6.114148 5.892927 5.864579 5.764139 42 H 4.309027 5.251015 5.278469 4.281194 2.974662 43 H 4.676383 5.872926 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492803 5.521956 4.950450 3.765419 2.422056 30 C 5.133138 4.137119 3.768403 2.486305 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229659 32 H 6.295730 7.319565 9.048614 9.454145 10.879510 33 H 5.003232 6.456389 8.792687 8.603414 9.779693 34 H 2.953772 3.063590 4.300273 4.664201 5.988447 35 H 4.922225 5.323824 6.752780 6.298432 6.962165 36 H 1.085130 2.130200 4.480235 3.913999 4.953060 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840341 2.737471 2.738095 2.162735 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953867 6.157733 5.889770 4.632817 3.404746 41 H 4.484837 3.744487 4.035272 2.679132 2.147664 42 H 2.758844 4.154227 6.486013 6.219159 7.372826 43 H 3.082747 4.119792 6.095442 6.159423 7.451194 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913057 13.228271 13.598820 12.713570 11.341182 33 H 11.051033 12.175641 12.169939 11.034670 9.786572 34 H 6.961550 8.220326 8.621851 7.868433 6.543180 35 H 8.143674 8.961599 8.749818 7.670191 6.702857 36 H 6.254991 7.325197 7.327619 6.258531 4.970873 37 H 2.922597 4.252580 5.282392 5.303583 4.304202 38 H 1.084262 2.131109 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735864 9.783580 8.717123 7.449073 43 H 8.517899 9.746552 10.031489 9.150096 7.832246 31 32 33 34 35 31 C 0.000000 32 H 15.006334 0.000000 33 H 13.458690 4.166948 0.000000 34 H 10.008317 5.504255 6.080778 0.000000 35 H 9.851796 7.882520 6.997044 4.191179 0.000000 36 H 8.645740 6.865466 4.864496 3.963297 5.177161 37 H 6.622022 9.745329 9.771028 5.005286 7.556365 38 H 4.582951 11.781795 11.257495 6.905982 8.587811 39 H 2.675669 14.045803 13.147917 9.025636 9.915797 40 H 2.676301 13.175512 11.220901 8.449620 7.757537 41 H 4.595917 10.706315 8.914792 6.106141 5.944966 42 H 11.092402 5.195672 2.573301 4.785175 6.271877 43 H 11.396399 4.810913 3.530602 4.754019 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591395 2.279754 0.000000 39 H 8.313975 4.705976 2.453818 0.000000 40 H 6.590321 6.321176 4.956552 4.303159 0.000000 41 H 4.194387 4.776268 4.296246 4.955347 2.475364 42 H 2.491821 7.491427 8.824378 10.690017 8.997295 43 H 3.227435 6.971390 8.518689 10.596883 9.608745 41 42 43 41 H 0.000000 42 H 6.657326 0.000000 43 H 7.234714 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258411 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8521344374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8179870482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000001 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1762 1282. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2821 1255. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001326 -0.000000285 -0.000000122 2 9 -0.000000227 -0.000001663 0.000000049 3 9 -0.000001197 0.000001134 0.000000122 4 8 0.000001080 0.000000634 -0.000000107 5 1 0.000001216 0.000000795 -0.000000104 6 7 -0.000000106 0.000002079 -0.000000024 7 7 0.000001105 0.000001377 -0.000000093 8 7 0.000000257 0.000001778 0.000000026 9 7 0.000000061 -0.000000122 0.000000015 10 7 -0.000001074 -0.000001909 0.000000095 11 6 0.000000612 0.000001651 -0.000000086 12 6 -0.000000192 0.000002058 0.000000033 13 6 0.000000294 0.000001701 -0.000000075 14 6 0.000000409 0.000000831 -0.000000055 15 6 -0.000000268 0.000000324 -0.000000106 16 6 0.000000041 -0.000000508 0.000000017 17 6 -0.000000536 -0.000000913 0.000000069 18 6 -0.000001329 -0.000001028 0.000000134 19 6 -0.000001432 0.000000058 0.000000131 20 6 -0.000001028 0.000000313 0.000000133 21 6 0.000000024 0.000000538 0.000000027 22 6 0.000000404 0.000000048 -0.000000005 23 6 0.000001196 -0.000000736 -0.000000136 24 6 0.000000521 -0.000000559 -0.000000068 25 6 0.000000193 -0.000000873 -0.000000002 26 6 0.000000690 -0.000001255 -0.000000011 27 6 0.000000364 -0.000001446 0.000000014 28 6 -0.000000477 -0.000001419 0.000000074 29 6 -0.000000989 -0.000001098 0.000000107 30 6 -0.000000625 -0.000000779 0.000000046 31 6 -0.000000683 -0.000001811 -0.000000017 32 1 0.000001047 0.000001447 -0.000000106 33 1 -0.000000721 0.000002413 0.000000066 34 1 0.000000605 -0.000000616 -0.000000041 35 1 -0.000001641 -0.000001346 0.000000128 36 1 -0.000000405 0.000000922 0.000000033 37 1 0.000001634 -0.000001051 -0.000000153 38 1 0.000001291 -0.000001295 -0.000000093 39 1 0.000000726 -0.000001782 -0.000000059 40 1 -0.000001552 -0.000001020 0.000000111 41 1 -0.000000975 -0.000000526 0.000000070 42 1 -0.000000313 0.000001901 0.000000025 43 1 0.000000677 0.000002038 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000082 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -2.96D-11 DEPred=-2.56D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.81233720D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50775 0.49225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 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-0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 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 0.000011 0.000004 NO Predicted change in Energy=-1.850700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726244 5.241565 7.313082 2 9 0 -1.081849 8.017191 3.886824 3 9 0 3.941667 9.708349 4.064341 4 8 0 3.113911 5.632917 4.849582 5 1 0 3.282488 5.418423 3.910389 6 7 0 5.207432 7.486113 0.927566 7 7 0 4.350375 6.048696 2.434533 8 7 0 4.957707 7.084143 3.062219 9 7 0 2.066877 7.504837 8.473771 10 7 0 -0.539476 9.410686 15.374387 11 6 0 4.524233 6.338768 1.157627 12 6 0 5.457640 7.928353 2.149262 13 6 0 4.960712 7.154519 4.513452 14 6 0 3.562374 6.916843 5.053814 15 6 0 2.450008 8.030573 4.955219 16 6 0 1.092101 7.559618 4.616742 17 6 0 0.152602 8.435578 4.211250 18 6 0 0.395066 9.854198 4.354229 19 6 0 1.684741 10.264446 4.333339 20 6 0 2.693064 9.394718 4.472191 21 6 0 3.118954 7.538273 6.306811 22 6 0 2.337680 6.872031 7.368986 23 6 0 1.066147 5.465777 8.879132 24 6 0 1.345599 6.720379 9.345927 25 6 0 0.942364 7.281872 10.649961 26 6 0 0.409112 6.470524 11.659449 27 6 0 0.024250 7.012886 12.874895 28 6 0 0.175038 8.386306 13.099518 29 6 0 0.713305 9.206746 12.102114 30 6 0 1.092559 8.653104 10.889384 31 6 0 -0.220029 8.952809 14.357633 32 1 0 4.145251 5.699395 0.373729 33 1 0 5.983053 8.833414 2.414286 34 1 0 0.855992 6.507981 4.712365 35 1 0 -0.443572 10.491725 4.629334 36 1 0 3.764666 8.310634 6.711806 37 1 0 0.507925 4.673846 9.356460 38 1 0 0.300677 5.402575 11.506643 39 1 0 -0.386335 6.377463 13.651132 40 1 0 0.830742 10.269916 12.278283 41 1 0 1.509771 9.282265 10.112435 42 1 0 5.360180 8.120800 4.807212 43 1 0 5.603753 6.364744 4.909689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227689 0.000000 3 F 5.951015 5.303512 0.000000 4 O 2.854401 4.920982 4.232131 0.000000 5 H 3.745863 5.079526 4.343004 0.978013 0.000000 6 N 7.611273 6.970961 4.047203 4.816573 4.108283 7 N 5.598014 5.957615 4.026956 2.744846 1.927636 8 N 5.648652 6.166586 2.987147 2.949628 2.510054 9 N 2.566249 5.587223 5.273838 4.211307 5.162876 10 N 9.354128 11.584477 12.169075 11.763941 12.726697 11 C 6.849980 6.457072 4.488034 4.014694 3.157003 12 C 6.914274 6.766973 3.022265 4.248979 3.759336 13 C 4.686054 6.135911 2.786073 2.416388 2.488805 14 C 3.358902 4.913393 2.985871 1.375245 1.905524 15 C 3.723160 3.689940 2.415294 2.490117 2.933943 16 C 3.611891 2.338421 3.611401 2.802517 3.143476 17 C 4.722228 1.343193 3.999818 4.126951 4.357744 18 C 5.639436 2.402986 3.561416 5.045464 5.311337 19 C 5.840371 3.592151 2.339940 4.874433 5.120119 20 C 5.123874 4.060813 1.350450 3.804035 4.058813 21 C 2.868290 4.871596 3.227191 2.398734 3.203645 22 C 1.742240 5.012985 4.640922 2.912959 3.868789 23 C 1.714210 6.003894 7.032087 4.523113 5.440847 24 C 2.542488 6.113594 6.600203 4.952436 5.915378 25 C 3.988996 7.097757 7.632431 6.409295 7.373633 26 C 4.704901 8.064047 8.980430 7.375081 8.331335 27 C 6.080143 9.111394 10.011870 8.709533 9.670615 28 C 6.765980 9.305361 9.877739 9.180391 10.144194 29 C 6.299487 8.492856 8.676389 8.434120 9.383840 30 C 4.982981 7.359910 7.470754 7.048872 7.997832 31 C 8.196769 10.547794 11.128451 10.608481 11.571708 32 H 7.363139 6.710930 5.452868 4.593620 3.651201 33 H 7.417546 7.262742 2.766848 4.940225 4.603644 34 H 3.020741 2.591227 4.492625 2.425441 2.778162 35 H 6.282897 2.661209 4.490347 6.025961 6.335519 36 H 3.733079 5.617414 2.999002 3.325888 4.055283 37 H 2.445813 6.604715 8.071142 5.293669 6.157295 38 H 4.432170 8.173692 9.337257 7.230754 8.160547 39 H 6.776735 9.925430 11.033266 9.501229 10.452851 40 H 7.123164 8.896592 8.801253 9.049874 9.978461 41 H 4.920417 6.861133 6.532619 6.602169 7.519121 42 H 5.270187 6.508271 2.254850 3.352176 3.524761 43 H 4.698181 6.962335 3.828426 2.595862 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618694 6.149697 0.000000 10 N 15.666575 14.235640 13.682883 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188605 14.596803 13 C 3.609627 2.432542 1.452941 4.917431 12.381530 14 C 4.478415 2.869714 2.437497 3.778671 11.382384 15 C 4.911396 3.727344 3.281422 3.578184 10.927067 16 C 5.527330 4.202532 4.193510 3.978676 11.037002 17 C 6.102080 5.145409 5.122078 4.764432 11.226996 18 C 6.364646 5.814770 5.491829 5.028426 11.068602 19 C 5.632741 5.337004 4.737339 4.990456 11.295167 20 C 4.746492 4.253774 3.529219 4.469497 11.371343 21 C 5.770679 4.327791 3.756943 2.409087 9.955450 22 C 7.078451 5.392370 5.045569 1.301664 8.877457 23 C 9.190180 7.256639 7.183302 2.307281 7.767153 24 C 9.293488 7.566189 7.257040 1.377053 6.865391 25 C 10.618733 8.979339 8.586961 2.459685 5.389610 26 C 11.799518 10.040447 9.745697 3.737183 4.831680 27 C 13.031807 11.342231 10.983291 4.876909 3.509230 28 C 13.201961 11.689302 11.194504 5.074799 2.595171 29 C 12.166688 10.801097 10.209803 4.230074 3.509818 30 C 10.841212 9.427662 8.869358 2.846577 4.832466 31 C 14.559370 13.095144 12.565319 6.476604 1.159951 32 H 2.151121 2.100237 3.131388 8.555112 16.147448 33 H 2.151080 3.228111 2.128638 7.336137 14.520360 34 H 5.849485 4.196448 4.458588 4.075309 11.137852 35 H 7.393959 6.894896 6.575810 5.477550 10.799723 36 H 6.018210 4.873857 4.030771 2.576104 9.735300 37 H 10.051889 8.035404 8.076358 3.350222 7.729822 38 H 11.846276 9.955939 9.788968 4.091123 5.632962 39 H 13.943044 12.180173 11.882056 5.839032 3.491919 40 H 12.479734 11.274126 10.588523 4.862921 3.493084 41 H 10.062837 8.801999 8.150187 2.480895 5.648366 42 H 3.934185 3.308009 2.069213 4.966781 12.171070 43 H 4.155941 2.792354 2.085199 5.148979 12.511073 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612700 1.517837 0.000000 15 C 4.646108 4.114571 2.695601 1.577173 0.000000 16 C 5.023493 5.028156 3.891134 2.589679 1.476575 17 C 5.729955 5.714237 4.985014 3.826620 2.448590 18 C 6.294962 5.848112 5.306481 4.375993 2.812398 19 C 5.792997 4.945936 4.520627 3.905257 2.441835 20 C 4.866040 3.897320 3.187855 2.689581 1.467407 21 C 5.470623 4.786107 2.599130 1.467241 1.586396 22 C 6.606540 6.172154 3.887695 2.619524 2.679759 23 C 8.505417 8.404799 6.089224 4.792683 4.887775 24 C 8.791906 8.376161 6.050648 4.834763 4.713242 25 C 10.189389 9.647152 7.336218 6.189876 5.938319 26 C 11.280065 10.865384 8.500011 7.333259 7.179535 27 C 12.569752 12.058151 9.710945 8.584688 8.345134 28 C 12.873099 12.166500 9.906589 8.852499 8.463548 29 C 11.938604 11.099651 8.935317 7.939735 7.448331 30 C 10.575426 9.796373 7.606634 6.570272 6.119193 31 C 14.268196 13.502954 11.268622 10.247575 9.817587 32 H 1.080240 3.137377 4.463145 4.870843 5.412789 33 H 3.151287 1.079551 2.875824 4.062023 4.425302 34 H 5.110850 5.455467 4.160084 2.758308 2.217690 35 H 7.347033 6.895356 6.352689 5.385867 3.812646 36 H 5.942567 4.881507 2.756790 2.175434 2.211868 37 H 9.280278 9.329266 7.031058 5.733539 5.866024 38 H 11.216819 10.978816 8.584286 7.387198 7.378832 39 H 13.423965 12.994241 10.615645 9.476134 9.294973 40 H 12.359805 11.379286 9.330324 8.420087 7.827129 41 H 9.896452 8.990599 6.912663 5.949627 5.389588 42 H 4.146555 2.666689 1.086079 2.177712 2.915330 43 H 3.904358 3.175874 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741094 4.073776 3.658358 2.644542 22 C 3.098240 4.146148 4.664315 4.598909 3.857677 23 C 4.748980 5.607442 6.339033 6.638834 6.124097 24 C 4.809758 5.543470 5.970040 6.148290 5.720232 25 C 6.041465 6.588761 6.822949 7.024713 6.759728 26 C 7.159073 7.707328 8.050819 8.348232 8.088512 27 C 8.344838 8.780620 8.989567 9.289137 9.132422 28 C 8.572159 8.888434 8.870355 9.091343 9.043679 29 C 7.673807 7.948259 7.781400 7.900398 7.884828 30 C 6.367240 6.747467 6.681120 6.777081 6.655221 31 C 9.927116 10.166390 10.062750 10.287615 10.315201 32 H 5.548451 6.176934 6.868090 6.524746 5.706281 33 H 5.513146 6.114042 6.002581 4.919969 3.920977 34 H 1.082049 2.112227 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477919 4.394929 4.392603 3.714913 2.709141 37 H 5.579773 6.383579 7.202160 7.607329 7.135654 38 H 7.262915 7.902139 8.425134 8.775519 8.434705 39 H 9.230572 9.676656 9.956439 10.306273 10.140980 40 H 8.131004 8.300704 7.946902 7.990712 8.072750 41 H 5.774479 6.114146 5.892929 5.864576 5.764129 42 H 4.309026 5.251013 5.278468 4.281195 2.974662 43 H 4.676382 5.872923 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492803 5.521956 4.950450 3.765419 2.422056 30 C 5.133138 4.137119 3.768403 2.486305 1.400057 31 C 8.829805 7.727400 6.620242 5.705448 4.229659 32 H 6.295730 7.319563 9.048610 9.454142 10.879507 33 H 5.003219 6.456378 8.792677 8.603403 9.779682 34 H 2.953770 3.063588 4.300268 4.664196 5.988441 35 H 4.922236 5.323837 6.752791 6.298447 6.962179 36 H 1.085130 2.130200 4.480236 3.913999 4.953060 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840340 2.737472 2.738095 2.162735 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953867 6.157733 5.889769 4.632817 3.404746 41 H 4.484837 3.744487 4.035272 2.679132 2.147664 42 H 2.758846 4.154229 6.486016 6.219162 7.372830 43 H 3.082750 4.119796 6.095449 6.159429 7.451202 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598816 12.713567 11.341178 33 H 11.051023 12.175631 12.169927 11.034656 9.786558 34 H 6.961544 8.220318 8.621841 7.868424 6.543171 35 H 8.143688 8.961610 8.749828 7.670201 6.702869 36 H 6.254992 7.325198 7.327621 6.258533 4.970875 37 H 2.922597 4.252580 5.282391 5.303582 4.304201 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735869 9.783585 8.717128 7.449078 43 H 8.517908 9.746562 10.031499 9.150106 7.832255 31 32 33 34 35 31 C 0.000000 32 H 15.006330 0.000000 33 H 13.458678 4.166948 0.000000 34 H 10.008307 5.504253 6.080753 0.000000 35 H 9.851804 7.882506 6.996995 4.191178 0.000000 36 H 8.645742 6.865467 4.864485 3.963295 5.177173 37 H 6.622022 9.745325 9.771019 5.005280 7.556374 38 H 4.582951 11.781793 11.257487 6.905977 8.587826 39 H 2.675669 14.045799 13.147908 9.025629 9.915809 40 H 2.676301 13.175509 11.220885 8.449610 7.757545 41 H 4.595917 10.706312 8.914775 6.106132 5.944976 42 H 11.092408 5.195673 2.573302 4.785174 6.271879 43 H 11.396411 4.810909 3.530614 4.754018 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591395 2.279755 0.000000 39 H 8.313976 4.705977 2.453818 0.000000 40 H 6.590323 6.321175 4.956552 4.303159 0.000000 41 H 4.194389 4.776267 4.296246 4.955347 2.475364 42 H 2.491823 7.491431 8.824381 10.690023 8.997300 43 H 3.227438 6.971397 8.518697 10.596893 9.608755 41 42 43 41 H 0.000000 42 H 6.657331 0.000000 43 H 7.234722 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258415 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526089567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184615542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000001 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2246 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2296 39. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001341 -0.000000256 -0.000000093 2 9 -0.000000235 -0.000001657 0.000000041 3 9 -0.000001202 0.000001166 0.000000052 4 8 0.000001113 0.000000602 -0.000000111 5 1 0.000001201 0.000000764 -0.000000123 6 7 0.000000229 0.000001929 -0.000000019 7 7 0.000000415 0.000001615 -0.000000059 8 7 0.000000356 0.000001672 -0.000000060 9 7 0.000000005 -0.000000122 -0.000000030 10 7 -0.000000972 -0.000002011 0.000000070 11 6 0.000000871 0.000001634 -0.000000021 12 6 -0.000000212 0.000002131 -0.000000068 13 6 0.000000231 0.000001676 0.000000040 14 6 0.000000347 0.000000972 -0.000000034 15 6 -0.000000207 0.000000152 0.000000191 16 6 -0.000000030 -0.000000444 -0.000000070 17 6 -0.000000471 -0.000001128 0.000000001 18 6 -0.000001210 -0.000000631 0.000000160 19 6 -0.000001562 -0.000000393 0.000000183 20 6 -0.000001038 0.000000604 -0.000000048 21 6 0.000000035 0.000000612 -0.000000015 22 6 0.000000388 0.000000090 -0.000000090 23 6 0.000001189 -0.000000693 -0.000000076 24 6 0.000000472 -0.000000627 -0.000000013 25 6 0.000000172 -0.000000887 -0.000000011 26 6 0.000000633 -0.000001207 -0.000000097 27 6 0.000000334 -0.000001594 -0.000000051 28 6 -0.000000403 -0.000001494 -0.000000021 29 6 -0.000000862 -0.000001030 0.000000023 30 6 -0.000000598 -0.000000848 0.000000046 31 6 -0.000000835 -0.000001583 0.000000234 32 1 0.000001045 0.000001466 -0.000000082 33 1 -0.000000666 0.000002339 0.000000058 34 1 0.000000603 -0.000000648 -0.000000067 35 1 -0.000001631 -0.000001361 0.000000207 36 1 -0.000000389 0.000000905 0.000000046 37 1 0.000001661 -0.000001063 -0.000000136 38 1 0.000001233 -0.000001279 -0.000000106 39 1 0.000000690 -0.000001780 -0.000000040 40 1 -0.000001495 -0.000001017 0.000000156 41 1 -0.000000952 -0.000000529 0.000000094 42 1 -0.000000284 0.000001913 0.000000022 43 1 0.000000687 0.000002039 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002339 RMS 0.000000886 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 0.000000083 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 2.50D-11 DEPred=-1.85D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.40041625D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67756 0.32244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 -0.00000 -0.00000 -0.00001 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 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-0.00162 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.078486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726277 5.241551 7.313091 2 9 0 -1.081863 8.017235 3.886897 3 9 0 3.941669 9.708337 4.064302 4 8 0 3.113897 5.632914 4.849570 5 1 0 3.282459 5.418427 3.910373 6 7 0 5.207467 7.486091 0.927555 7 7 0 4.350333 6.048712 2.434514 8 7 0 4.957702 7.084132 3.062206 9 7 0 2.066878 7.504837 8.473764 10 7 0 -0.539523 9.410693 15.374361 11 6 0 4.524219 6.338774 1.157610 12 6 0 5.457680 7.928322 2.149254 13 6 0 4.960709 7.154505 4.513439 14 6 0 3.562371 6.916837 5.053804 15 6 0 2.450016 8.030575 4.955223 16 6 0 1.092098 7.559635 4.616765 17 6 0 0.152597 8.435607 4.211302 18 6 0 0.395078 9.854225 4.354294 19 6 0 1.684757 10.264455 4.333374 20 6 0 2.693076 9.394719 4.472192 21 6 0 3.118967 7.538266 6.306808 22 6 0 2.337692 6.872025 7.368984 23 6 0 1.066175 5.465766 8.879139 24 6 0 1.345608 6.720375 9.345924 25 6 0 0.942362 7.281871 10.649954 26 6 0 0.409157 6.470516 11.659460 27 6 0 0.024283 7.012880 12.874901 28 6 0 0.175013 8.386310 13.099501 29 6 0 0.713234 9.206759 12.102078 30 6 0 1.092500 8.653114 10.889353 31 6 0 -0.220066 8.952816 14.357610 32 1 0 4.145219 5.699417 0.373709 33 1 0 5.983128 8.833361 2.414283 34 1 0 0.855982 6.507999 4.712381 35 1 0 -0.443545 10.491756 4.629432 36 1 0 3.764690 8.310617 6.711804 37 1 0 0.507961 4.673831 9.356472 38 1 0 0.300770 5.402559 11.506672 39 1 0 -0.386264 6.377452 13.651153 40 1 0 0.830626 10.269936 12.278228 41 1 0 1.509677 9.282281 10.112390 42 1 0 5.360184 8.120783 4.807200 43 1 0 5.603746 6.364725 4.909674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227704 0.000000 3 F 5.951031 5.303506 0.000000 4 O 2.854398 4.920989 4.232130 0.000000 5 H 3.745861 5.079534 4.342992 0.978013 0.000000 6 N 7.611289 6.971047 4.047197 4.816587 4.108296 7 N 5.598008 5.957622 4.026918 2.744842 1.927634 8 N 5.648649 6.166616 2.987134 2.949631 2.510060 9 N 2.566249 5.587170 5.273861 4.211309 5.162875 10 N 9.354126 11.584373 12.169105 11.763942 12.726695 11 C 6.849987 6.457121 4.488004 4.014700 3.157010 12 C 6.914284 6.767048 3.022276 4.248991 3.759348 13 C 4.686042 6.135922 2.786077 2.416389 2.488810 14 C 3.358899 4.913396 2.985876 1.375245 1.905523 15 C 3.723170 3.689941 2.415296 2.490117 2.933938 16 C 3.611907 2.338421 3.611398 2.802521 3.143476 17 C 4.722241 1.343193 3.999814 4.126957 4.357748 18 C 5.639445 2.402987 3.561416 5.045467 5.311340 19 C 5.840377 3.592148 2.339940 4.874431 5.120114 20 C 5.123887 4.060813 1.350450 3.804035 4.058807 21 C 2.868290 4.871587 3.227210 2.398736 3.203646 22 C 1.742240 5.012963 4.640941 2.912960 3.868789 23 C 1.714210 6.003878 7.032108 4.523111 5.440845 24 C 2.542487 6.113546 6.600226 4.952435 5.915376 25 C 3.988995 7.097689 7.632456 6.409296 7.373630 26 C 4.704900 8.064008 8.980454 7.375079 8.331333 27 C 6.080142 9.111339 10.011896 8.709532 9.670613 28 C 6.765979 9.305268 9.877766 9.180391 10.144191 29 C 6.299486 8.492734 8.676417 8.434122 9.383837 30 C 4.982980 7.359795 7.470782 7.048874 7.997829 31 C 8.196768 10.547694 11.128480 10.608482 11.571705 32 H 7.363148 6.710973 5.452829 4.593624 3.651206 33 H 7.417560 7.262833 2.766893 4.940239 4.603658 34 H 3.020761 2.591228 4.492620 2.425443 2.778160 35 H 6.282899 2.661214 4.490347 6.025961 6.335521 36 H 3.733074 5.617406 2.999035 3.325889 4.055283 37 H 2.445814 6.604706 8.071163 5.293667 6.157293 38 H 4.432169 8.173689 9.337278 7.230751 8.160545 39 H 6.776735 9.925394 11.033291 9.501227 10.452849 40 H 7.123162 8.896444 8.801282 9.049876 9.978458 41 H 4.920415 6.860990 6.532647 6.602171 7.519118 42 H 5.270175 6.508276 2.254864 3.352177 3.524765 43 H 4.698159 6.962344 3.828433 2.595863 2.698602 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173673 6.618686 6.149700 0.000000 10 N 15.666595 14.235634 13.682892 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805405 15.401110 12 C 1.323149 2.200119 1.340192 7.188623 14.596826 13 C 3.609627 2.432543 1.452941 4.917434 12.381541 14 C 4.478429 2.869705 2.437499 3.778673 11.382388 15 C 4.911427 3.727327 3.281427 3.578173 10.927054 16 C 5.527381 4.202524 4.193525 3.978648 11.036960 17 C 6.102154 5.145409 5.122103 4.764387 11.226919 18 C 6.364722 5.814768 5.491852 5.028376 11.068518 19 C 5.632797 5.336990 4.737351 4.990424 11.295120 20 C 4.746523 4.253751 3.529221 4.469491 11.371334 21 C 5.770695 4.327782 3.756944 2.409088 9.955453 22 C 7.078468 5.392362 5.045571 1.301664 8.877458 23 C 9.190197 7.256633 7.183301 2.307281 7.767151 24 C 9.293504 7.566181 7.257042 1.377053 6.865390 25 C 10.618751 8.979332 8.586965 2.459685 5.389610 26 C 11.799532 10.040439 9.745695 3.737181 4.831680 27 C 13.031823 11.342223 10.983291 4.876907 3.509229 28 C 13.201979 11.689294 11.194510 5.074799 2.595171 29 C 12.166708 10.801090 10.209815 4.230077 3.509819 30 C 10.841232 9.427655 8.869369 2.846581 4.832466 31 C 14.559389 13.095137 12.565326 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147444 33 H 2.151080 3.228110 2.128638 7.336163 14.520396 34 H 5.849529 4.196440 4.458600 4.075286 11.137814 35 H 7.394042 6.894895 6.575832 5.477481 10.799603 36 H 6.018221 4.873849 4.030770 2.576112 9.735313 37 H 10.051906 8.035398 8.076356 3.350222 7.729817 38 H 11.846287 9.955930 9.788959 4.091118 5.632961 39 H 13.943058 12.180165 11.882052 5.839029 3.491918 40 H 12.479757 11.274120 10.588540 4.862925 3.493085 41 H 10.062860 8.801993 8.150204 2.480902 5.648367 42 H 3.934184 3.308008 2.069212 4.966784 12.171085 43 H 4.155932 2.792369 2.085200 5.148983 12.511089 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054583 3.612715 1.517837 0.000000 15 C 4.646115 4.114604 2.695599 1.577170 0.000000 16 C 5.023516 5.028205 3.891138 2.589680 1.476577 17 C 5.729993 5.714305 4.985022 3.826621 2.448592 18 C 6.294998 5.848183 5.306486 4.375992 2.812398 19 C 5.793013 4.945993 4.520627 3.905253 2.441831 20 C 4.866040 3.897358 3.187855 2.689581 1.467408 21 C 5.470627 4.786124 2.599126 1.467242 1.586394 22 C 6.606545 6.172169 3.887692 2.619524 2.679757 23 C 8.505424 8.404811 6.089217 4.792681 4.887779 24 C 8.791910 8.376177 6.050647 4.834763 4.713236 25 C 10.189393 9.647170 7.336221 6.189878 5.938310 26 C 11.280069 10.865395 8.500004 7.333256 7.179532 27 C 12.569756 12.058165 9.710942 8.584687 8.345129 28 C 12.873102 12.166521 9.906598 8.852501 8.463536 29 C 11.938606 11.099679 8.935335 7.939741 7.448311 30 C 10.575428 9.796399 7.606651 6.570277 6.119174 31 C 14.268198 13.502976 11.268632 10.247578 9.817574 32 H 1.080240 3.137376 4.463146 4.870844 5.412789 33 H 3.151286 1.079552 2.875822 4.062043 4.425350 34 H 5.110870 5.455507 4.160087 2.758307 2.217691 35 H 7.347074 6.895429 6.352689 5.385861 3.812643 36 H 5.942569 4.881519 2.756785 2.175435 2.211869 37 H 9.280286 9.329277 7.031051 5.733537 5.866029 38 H 11.216823 10.978820 8.584268 7.387191 7.378836 39 H 13.423970 12.994251 10.615637 9.476131 9.294971 40 H 12.359807 11.379319 9.330351 8.420095 7.827104 41 H 9.896453 8.990632 6.912691 5.949636 5.389561 42 H 4.146553 2.666688 1.086080 2.177712 2.915326 43 H 3.904361 3.175861 1.092818 2.119626 3.566952 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783453 2.388954 1.353513 0.000000 20 C 2.439584 2.728002 2.346453 1.338813 0.000000 21 C 2.639110 3.741085 4.073764 3.658348 2.644545 22 C 3.098229 4.146129 4.664292 4.598895 3.857679 23 C 4.748978 5.607431 6.339020 6.638828 6.124105 24 C 4.809737 5.543432 5.969999 6.148267 5.720232 25 C 6.041435 6.588708 6.822892 7.024680 6.759723 26 C 7.159060 7.707299 8.050785 8.348213 8.088515 27 C 8.344818 8.780579 8.989520 9.289112 9.132422 28 C 8.572120 8.888363 8.870278 9.091299 9.043671 29 C 7.673752 7.948165 7.781297 7.900337 7.884812 30 C 6.367186 6.747376 6.681022 6.777023 6.655206 31 C 9.927074 10.166315 10.062668 10.287568 10.315191 32 H 5.548467 6.176964 6.868118 6.524753 5.706272 33 H 5.513209 6.114129 6.002675 4.920054 3.921039 34 H 1.082050 2.112227 3.396747 3.865421 3.430125 35 H 3.309939 2.181277 1.088777 2.160784 3.326651 36 H 3.477918 4.394922 4.392591 3.714906 2.709149 37 H 5.579776 6.383574 7.202153 7.607328 7.135664 38 H 7.262920 7.902137 8.425126 8.775515 8.434713 39 H 9.230562 9.676630 9.956407 10.306256 10.140984 40 H 8.130936 8.300590 7.946776 7.990637 8.072727 41 H 5.774407 6.114030 5.892802 5.864498 5.764105 42 H 4.309027 5.251016 5.278468 4.281192 2.974661 43 H 4.676385 5.872929 6.294067 5.558641 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451625 6.309442 5.209146 4.270242 2.794439 29 C 6.492809 5.521958 4.950447 3.765419 2.422056 30 C 5.133144 4.137121 3.768400 2.486305 1.400057 31 C 8.829808 7.727400 6.620240 5.705447 4.229659 32 H 6.295731 7.319566 9.048616 9.454143 10.879506 33 H 5.003243 6.456400 8.792695 8.603426 9.779709 34 H 2.953769 3.063580 4.300268 4.664179 5.988415 35 H 4.922214 5.323803 6.752766 6.298388 6.962096 36 H 1.085130 2.130201 4.480235 3.914003 4.953067 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288248 4.840335 2.737475 2.738094 2.162735 39 H 8.220312 6.865142 5.070785 4.653168 3.404471 40 H 6.953876 6.157737 5.889766 4.632817 3.404746 41 H 4.484847 3.744491 4.035268 2.679132 2.147664 42 H 2.758841 4.154226 6.486009 6.219162 7.372834 43 H 3.082744 4.119790 6.095435 6.159427 7.451206 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913057 13.228269 13.598813 12.713560 11.341172 33 H 11.051040 12.175652 12.169960 11.034698 9.786599 34 H 6.961535 8.220302 8.621807 7.868374 6.543122 35 H 8.143634 8.961540 8.749719 7.670058 6.702734 36 H 6.254988 7.325199 7.327631 6.258555 4.970897 37 H 2.922600 4.252580 5.282387 5.303576 4.304195 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613333 9.735866 9.783596 8.717151 7.449099 43 H 8.517896 9.746556 10.031511 9.150133 7.832280 31 32 33 34 35 31 C 0.000000 32 H 15.006326 0.000000 33 H 13.458713 4.166948 0.000000 34 H 10.008270 5.504267 6.080804 0.000000 35 H 9.851687 7.882541 6.997091 4.191178 0.000000 36 H 8.645754 6.865465 4.864505 3.963295 5.177150 37 H 6.622018 9.745333 9.771035 5.005285 7.556356 38 H 4.582952 11.781799 11.257492 6.905987 8.587804 39 H 2.675669 14.045803 13.147923 9.025623 9.915757 40 H 2.676301 13.175498 11.220937 8.449548 7.757371 41 H 4.595917 10.706302 8.914827 6.106067 5.944808 42 H 11.092421 5.195671 2.573301 4.785175 6.271873 43 H 11.396425 4.810916 3.530590 4.754021 7.326708 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591382 2.279766 0.000000 39 H 8.313971 4.705980 2.453819 0.000000 40 H 6.590352 6.321168 4.956552 4.303159 0.000000 41 H 4.194425 4.776259 4.296245 4.955347 2.475365 42 H 2.491817 7.491423 8.824360 10.690012 8.997334 43 H 3.227429 6.971381 8.518668 10.596879 9.608795 41 42 43 41 H 0.000000 42 H 6.657365 0.000000 43 H 7.234762 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258422 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8527216096 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185742054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000006 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3271 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2056 1753. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001310 -0.000000253 -0.000000180 2 9 -0.000000270 -0.000001678 -0.000000009 3 9 -0.000001255 0.000001029 0.000000146 4 8 0.000000982 0.000000529 0.000000000 5 1 0.000001220 0.000000889 -0.000000131 6 7 -0.000000133 0.000001944 0.000000129 7 7 0.000001460 0.000001203 -0.000000158 8 7 -0.000000004 0.000001994 0.000000034 9 7 0.000000135 -0.000000164 0.000000103 10 7 -0.000001004 -0.000001915 0.000000065 11 6 0.000000331 0.000001724 -0.000000263 12 6 0.000000062 0.000002061 0.000000137 13 6 0.000000196 0.000001650 -0.000000130 14 6 0.000000735 0.000001190 -0.000000116 15 6 -0.000000492 0.000000058 -0.000000244 16 6 0.000000129 -0.000000564 0.000000082 17 6 -0.000000532 -0.000000753 0.000000143 18 6 -0.000001461 -0.000001220 0.000000051 19 6 -0.000001410 0.000000230 0.000000083 20 6 -0.000000752 0.000000301 0.000000327 21 6 -0.000000194 0.000000496 0.000000099 22 6 0.000000466 0.000000004 -0.000000012 23 6 0.000001154 -0.000000747 -0.000000119 24 6 0.000000532 -0.000000498 -0.000000087 25 6 0.000000161 -0.000000879 -0.000000029 26 6 0.000000607 -0.000001228 0.000000004 27 6 0.000000318 -0.000001556 -0.000000072 28 6 -0.000000437 -0.000001345 0.000000055 29 6 -0.000000886 -0.000001131 0.000000085 30 6 -0.000000566 -0.000000742 0.000000064 31 6 -0.000000761 -0.000001812 0.000000095 32 1 0.000001066 0.000001416 -0.000000109 33 1 -0.000000711 0.000002419 0.000000045 34 1 0.000000603 -0.000000584 -0.000000043 35 1 -0.000001634 -0.000001322 0.000000105 36 1 -0.000000436 0.000000959 -0.000000024 37 1 0.000001644 -0.000001050 -0.000000169 38 1 0.000001206 -0.000001271 -0.000000115 39 1 0.000000664 -0.000001770 -0.000000065 40 1 -0.000001472 -0.000001017 0.000000150 41 1 -0.000000925 -0.000000545 0.000000105 42 1 -0.000000320 0.000001909 0.000000021 43 1 0.000000675 0.000002037 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000085 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 7.37D-11 DEPred=-4.08D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.45082386D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47985 0.52015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77269 0.00000 -0.00000 0.00000 0.00000 2.77269 R23 2.79033 -0.00000 -0.00000 0.00000 -0.00000 2.79033 R24 2.77300 -0.00000 -0.00000 0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 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1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 -0.00000 0.00000 -0.00000 2.09529 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 -0.00000 -0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 -0.00000 0.00000 2.12390 A12 1.92613 -0.00000 -0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 -0.00000 0.00000 1.89021 A17 1.90537 0.00000 -0.00000 0.00000 0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 -0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 2.11817 A59 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A60 2.07710 -0.00000 -0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A63 2.07307 -0.00000 -0.00000 -0.00000 -0.00000 2.07307 A64 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A65 2.09900 0.00000 -0.00000 -0.00000 -0.00000 2.09900 A66 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A67 2.09714 0.00000 -0.00000 -0.00000 -0.00000 2.09714 A68 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A69 2.09363 -0.00000 -0.00000 0.00000 0.00000 2.09363 A70 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A71 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A72 2.09937 -0.00000 -0.00000 -0.00000 -0.00000 2.09937 A73 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08001 0.00000 0.00000 0.00000 0.00000 2.08001 A75 2.09546 0.00000 -0.00000 -0.00000 -0.00000 2.09546 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14142 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0.02181 D91 0.00899 0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 0.00000 0.00000 0.00000 3.13401 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 -0.00000 0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 -0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 -0.00000 0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.456329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726236 5.241571 7.313078 2 9 0 -1.081865 8.017175 3.886828 3 9 0 3.941642 9.708346 4.064302 4 8 0 3.113913 5.632918 4.849584 5 1 0 3.282483 5.418427 3.910390 6 7 0 5.207482 7.486100 0.927572 7 7 0 4.350364 6.048715 2.434533 8 7 0 4.957713 7.084148 3.062224 9 7 0 2.066868 7.504844 8.473767 10 7 0 -0.539453 9.410680 15.374399 11 6 0 4.524250 6.338774 1.157628 12 6 0 5.457683 7.928340 2.149270 13 6 0 4.960707 7.154529 4.513456 14 6 0 3.562368 6.916849 5.053811 15 6 0 2.449997 8.030570 4.955208 16 6 0 1.092091 7.559608 4.616733 17 6 0 0.152585 8.435566 4.211249 18 6 0 0.395045 9.854188 4.354234 19 6 0 1.684719 10.264436 4.333333 20 6 0 2.693047 9.394714 4.472173 21 6 0 3.118941 7.538281 6.306805 22 6 0 2.337669 6.872038 7.368981 23 6 0 1.066142 5.465782 8.879130 24 6 0 1.345592 6.720384 9.345924 25 6 0 0.942362 7.281874 10.649961 26 6 0 0.409096 6.470528 11.659443 27 6 0 0.024240 7.012888 12.874892 28 6 0 0.175048 8.386305 13.099524 29 6 0 0.713329 9.206743 12.102125 30 6 0 1.092577 8.653103 10.889392 31 6 0 -0.220012 8.952806 14.357642 32 1 0 4.145263 5.699408 0.373728 33 1 0 5.983116 8.833389 2.414297 34 1 0 0.855988 6.507970 4.712352 35 1 0 -0.443592 10.491710 4.629352 36 1 0 3.764647 8.310647 6.711800 37 1 0 0.507924 4.673848 9.356459 38 1 0 0.300645 5.402582 11.506631 39 1 0 -0.386355 6.377467 13.651124 40 1 0 0.830782 10.269910 12.278301 41 1 0 1.509799 9.282263 10.112449 42 1 0 5.360170 8.120813 4.807215 43 1 0 5.603750 6.364758 4.909701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227676 0.000000 3 F 5.951021 5.303506 0.000000 4 O 2.854400 4.920989 4.232129 0.000000 5 H 3.745860 5.079525 4.342993 0.978013 0.000000 6 N 7.611286 6.971020 4.047197 4.816586 4.108296 7 N 5.598011 5.957609 4.026922 2.744844 1.927637 8 N 5.648654 6.166604 2.987135 2.949632 2.510061 9 N 2.566249 5.587218 5.273859 4.211307 5.162874 10 N 9.354129 11.584488 12.169105 11.763940 12.726696 11 C 6.849985 6.457095 4.488006 4.014701 3.157011 12 C 6.914285 6.767029 3.022275 4.248990 3.759349 13 C 4.686053 6.135919 2.786075 2.416389 2.488811 14 C 3.358903 4.913396 2.985872 1.375246 1.905523 15 C 3.723157 3.689941 2.415295 2.490115 2.933933 16 C 3.611885 2.338421 3.611398 2.802520 3.143469 17 C 4.722216 1.343193 3.999814 4.126956 4.357740 18 C 5.639420 2.402987 3.561416 5.045466 5.311334 19 C 5.840358 3.592149 2.339940 4.874431 5.120111 20 C 5.123872 4.060813 1.350450 3.804034 4.058804 21 C 2.868291 4.871591 3.227203 2.398734 3.203644 22 C 1.742239 5.012977 4.640935 2.912959 3.868787 23 C 1.714210 6.003884 7.032099 4.523112 5.440845 24 C 2.542488 6.113587 6.600222 4.952435 5.915376 25 C 3.988996 7.097755 7.632454 6.409295 7.373630 26 C 4.704900 8.064033 8.980452 7.375080 8.331332 27 C 6.080142 9.111386 10.011894 8.709532 9.670613 28 C 6.765981 9.305367 9.877766 9.180390 10.144192 29 C 6.299488 8.492874 8.676417 8.434120 9.383839 30 C 4.982982 7.359926 7.470781 7.048872 7.997831 31 C 8.196770 10.547803 11.128479 10.608481 11.571706 32 H 7.363143 6.710945 5.452832 4.593625 3.651207 33 H 7.417562 7.262816 2.766890 4.940239 4.603658 34 H 3.020741 2.591228 4.492620 2.425443 2.778152 35 H 6.282874 2.661213 4.490347 6.025960 6.335514 36 H 3.733080 5.617408 2.999022 3.325889 4.055283 37 H 2.445813 6.604705 8.071154 5.293667 6.157292 38 H 4.432169 8.173666 9.337276 7.230753 8.160545 39 H 6.776735 9.925415 11.033289 9.501228 10.452848 40 H 7.123165 8.896620 8.801283 9.049873 9.978460 41 H 4.920418 6.861160 6.532648 6.602169 7.519121 42 H 5.270186 6.508276 2.254861 3.352176 3.524765 43 H 4.698179 6.962341 3.828430 2.595861 2.698601 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173669 6.618686 6.149697 0.000000 10 N 15.666591 14.235633 13.682881 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805404 15.401112 12 C 1.323149 2.200119 1.340192 7.188619 14.596815 13 C 3.609627 2.432543 1.452941 4.917427 12.381521 14 C 4.478426 2.869706 2.437498 3.778672 11.382384 15 C 4.911417 3.727324 3.281423 3.578189 10.927079 16 C 5.527364 4.202515 4.193518 3.978681 11.037019 17 C 6.102131 5.145398 5.122093 4.764428 11.227006 18 C 6.364700 5.814759 5.491844 5.028415 11.068605 19 C 5.632781 5.336985 4.737346 4.990450 11.295175 20 C 4.746513 4.253750 3.529218 4.469504 11.371361 21 C 5.770691 4.327782 3.756944 2.409087 9.955450 22 C 7.078464 5.392363 5.045570 1.301664 8.877458 23 C 9.190194 7.256635 7.183303 2.307281 7.767154 24 C 9.293502 7.566183 7.257040 1.377053 6.865391 25 C 10.618748 8.979333 8.586961 2.459685 5.389611 26 C 11.799532 10.040442 9.745698 3.737184 4.831680 27 C 13.031822 11.342225 10.983291 4.876910 3.509229 28 C 13.201976 11.689295 11.194503 5.074799 2.595171 29 C 12.166703 10.801088 10.209800 4.230073 3.509819 30 C 10.841227 9.427654 8.869356 2.846575 4.832466 31 C 14.559385 13.095137 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147452 33 H 2.151080 3.228111 2.128638 7.336157 14.520379 34 H 5.849513 4.196431 4.458593 4.075319 11.137873 35 H 7.394018 6.894885 6.575824 5.477527 10.799715 36 H 6.018218 4.873850 4.030771 2.576102 9.735295 37 H 10.051903 8.035400 8.076359 3.350222 7.729824 38 H 11.846290 9.955936 9.788971 4.091126 5.632961 39 H 13.943058 12.180168 11.882057 5.839033 3.491919 40 H 12.479750 11.274117 10.588518 4.862919 3.493085 41 H 10.062854 8.801990 8.150184 2.480892 5.648367 42 H 3.934184 3.308008 2.069213 4.966776 12.171059 43 H 4.155934 2.792368 2.085200 5.148971 12.511055 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612712 1.517837 0.000000 15 C 4.646106 4.114597 2.695599 1.577169 0.000000 16 C 5.023500 5.028193 3.891137 2.589680 1.476577 17 C 5.729973 5.714289 4.985020 3.826621 2.448591 18 C 6.294978 5.848167 5.306485 4.375991 2.812398 19 C 5.793001 4.945982 4.520627 3.905252 2.441832 20 C 4.866033 3.897351 3.187854 2.689579 1.467408 21 C 5.470624 4.786121 2.599129 1.467242 1.586395 22 C 6.606543 6.172167 3.887692 2.619524 2.679760 23 C 8.505423 8.404811 6.089221 4.792683 4.887776 24 C 8.791910 8.376174 6.050644 4.834763 4.713246 25 C 10.189393 9.647165 7.336212 6.189877 5.938327 26 C 11.280069 10.865396 8.500009 7.333260 7.179539 27 C 12.569757 12.058164 9.710941 8.584689 8.345141 28 C 12.873104 12.166512 9.906582 8.852499 8.463559 29 C 11.938609 11.099664 8.935307 7.939734 7.448344 30 C 10.575430 9.796386 7.606623 6.570271 6.119206 31 C 14.268200 13.502966 11.268613 10.247575 9.817598 32 H 1.080240 3.137377 4.463146 4.870842 5.412780 33 H 3.151286 1.079552 2.875822 4.062040 4.425344 34 H 5.110855 5.455496 4.160087 2.758309 2.217691 35 H 7.347053 6.895412 6.352689 5.385862 3.812644 36 H 5.942567 4.881517 2.756788 2.175435 2.211869 37 H 9.280284 9.329277 7.031055 5.733539 5.866025 38 H 11.216824 10.978829 8.584288 7.387200 7.378833 39 H 13.423970 12.994254 10.615643 9.476135 9.294977 40 H 12.359809 11.379298 9.330311 8.420085 7.827145 41 H 9.896456 8.990612 6.912650 5.949625 5.389605 42 H 4.146553 2.666688 1.086080 2.177712 2.915330 43 H 3.904362 3.175862 1.092818 2.119626 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783454 2.388955 1.353513 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741088 4.073766 3.658348 2.644542 22 C 3.098239 4.146140 4.664301 4.598899 3.857679 23 C 4.748980 5.607434 6.339019 6.638825 6.124100 24 C 4.809762 5.543465 5.970028 6.148284 5.720239 25 C 6.041473 6.588760 6.822941 7.024711 6.759738 26 C 7.159074 7.707319 8.050803 8.348224 8.088519 27 C 8.344843 8.780614 8.989554 9.289133 9.132432 28 C 8.572172 8.888439 8.870354 9.091347 9.043694 29 C 7.673827 7.948275 7.781408 7.900408 7.884846 30 C 6.367259 6.747481 6.681126 6.777090 6.655238 31 C 9.927131 10.166398 10.062751 10.287621 10.315217 32 H 5.548450 6.176941 6.868097 6.524740 5.706265 33 H 5.513199 6.114113 6.002659 4.920042 3.921032 34 H 1.082050 2.112227 3.396747 3.865422 3.430126 35 H 3.309940 2.181276 1.088777 2.160784 3.326651 36 H 3.477919 4.394923 4.392591 3.714903 2.709143 37 H 5.579773 6.383570 7.202147 7.607321 7.135656 38 H 7.262909 7.902120 8.425110 8.775505 8.434708 39 H 9.230573 9.676645 9.956422 10.306266 10.140988 40 H 8.131030 8.300728 7.946919 7.990730 8.072771 41 H 5.774505 6.114170 5.892946 5.864592 5.764150 42 H 4.309029 5.251017 5.278470 4.281194 2.974663 43 H 4.676384 5.872927 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093775 4.721088 3.028426 2.508350 1.400610 27 C 7.279627 5.973847 4.409672 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492801 5.521955 4.950451 3.765419 2.422056 30 C 5.133136 4.137118 3.768405 2.486306 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295728 7.319564 9.048615 9.454145 10.879510 33 H 5.003241 6.456397 8.792694 8.603422 9.779701 34 H 2.953774 3.063593 4.300274 4.664207 5.988454 35 H 4.922218 5.323815 6.752767 6.298423 6.962158 36 H 1.085130 2.130200 4.480236 3.913998 4.953058 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288258 4.840342 2.737470 2.738096 2.162736 39 H 8.220317 6.865146 5.070783 4.653168 3.404471 40 H 6.953864 6.157732 5.889771 4.632817 3.404746 41 H 4.484834 3.744485 4.035274 2.679132 2.147664 42 H 2.758844 4.154226 6.486013 6.219157 7.372823 43 H 3.082748 4.119791 6.095442 6.159420 7.451190 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913057 13.228271 13.598819 12.713570 11.341181 33 H 11.051042 12.175650 12.169946 11.034675 9.786578 34 H 6.961551 8.220329 8.621860 7.868448 6.543195 35 H 8.143658 8.961584 8.749815 7.670199 6.702864 36 H 6.254993 7.325198 7.327617 6.258525 4.970867 37 H 2.922595 4.252579 5.282393 5.303585 4.304205 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735864 9.783576 8.717115 7.449065 43 H 8.517901 9.746552 10.031483 9.150086 7.832236 31 32 33 34 35 31 C 0.000000 32 H 15.006334 0.000000 33 H 13.458697 4.166948 0.000000 34 H 10.008327 5.504249 6.080795 0.000000 35 H 9.851794 7.882517 6.997075 4.191179 0.000000 36 H 8.645738 6.865463 4.864503 3.963298 5.177152 37 H 6.622024 9.745330 9.771034 5.005285 7.556351 38 H 4.582951 11.781796 11.257506 6.905976 8.587786 39 H 2.675670 14.045802 13.147927 9.025635 9.915777 40 H 2.676301 13.175512 11.220905 8.449640 7.757554 41 H 4.595917 10.706315 8.914796 6.106162 5.944985 42 H 11.092398 5.195672 2.573301 4.785177 6.271876 43 H 11.396394 4.810917 3.530594 4.754020 7.326709 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591401 2.279749 0.000000 39 H 8.313978 4.705975 2.453818 0.000000 40 H 6.590312 6.321179 4.956552 4.303159 0.000000 41 H 4.194376 4.776271 4.296246 4.955347 2.475364 42 H 2.491821 7.491427 8.824384 10.690020 8.997283 43 H 3.227436 6.971390 8.518697 10.596886 9.608731 41 42 43 41 H 0.000000 42 H 6.657314 0.000000 43 H 7.234698 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258410 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8520694066 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8179220195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000017 -0.000021 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3217 974. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001297 -0.000000283 -0.000000131 2 9 -0.000000209 -0.000001661 0.000000030 3 9 -0.000001207 0.000001137 0.000000136 4 8 0.000001138 0.000000732 -0.000000134 5 1 0.000001230 0.000000778 -0.000000090 6 7 0.000000049 0.000002056 0.000000042 7 7 0.000000988 0.000001402 -0.000000116 8 7 0.000000295 0.000001818 0.000000006 9 7 0.000000034 -0.000000130 -0.000000015 10 7 -0.000001042 -0.000001919 0.000000125 11 6 0.000000620 0.000001592 -0.000000062 12 6 -0.000000252 0.000002112 -0.000000059 13 6 0.000000233 0.000001734 -0.000000043 14 6 0.000000219 0.000000604 -0.000000008 15 6 -0.000000124 0.000000526 -0.000000013 16 6 -0.000000029 -0.000000486 0.000000018 17 6 -0.000000514 -0.000001035 0.000000046 18 6 -0.000001191 -0.000000843 0.000000089 19 6 -0.000001491 -0.000000150 0.000000126 20 6 -0.000001132 0.000000361 0.000000123 21 6 0.000000122 0.000000606 -0.000000080 22 6 0.000000425 0.000000065 0.000000004 23 6 0.000001238 -0.000000729 -0.000000121 24 6 0.000000475 -0.000000588 -0.000000032 25 6 0.000000180 -0.000000863 -0.000000019 26 6 0.000000643 -0.000001238 -0.000000065 27 6 0.000000323 -0.000001477 0.000000027 28 6 -0.000000449 -0.000001444 0.000000031 29 6 -0.000000905 -0.000001070 0.000000068 30 6 -0.000000596 -0.000000804 0.000000080 31 6 -0.000000711 -0.000001787 0.000000024 32 1 0.000001050 0.000001447 -0.000000098 33 1 -0.000000713 0.000002371 0.000000076 34 1 0.000000607 -0.000000634 -0.000000053 35 1 -0.000001650 -0.000001351 0.000000155 36 1 -0.000000427 0.000000875 0.000000057 37 1 0.000001626 -0.000001040 -0.000000147 38 1 0.000001267 -0.000001286 -0.000000099 39 1 0.000000717 -0.000001773 -0.000000060 40 1 -0.000001535 -0.000001028 0.000000130 41 1 -0.000000974 -0.000000533 0.000000080 42 1 -0.000000315 0.000001905 0.000000022 43 1 0.000000693 0.000002034 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000038 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -4.91D-11 DEPred=-4.46D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.08539461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64142 0.35858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.751590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726251 5.241561 7.313083 2 9 0 -1.081851 8.017202 3.886840 3 9 0 3.941669 9.708346 4.064335 4 8 0 3.113907 5.632916 4.849579 5 1 0 3.282482 5.418424 3.910385 6 7 0 5.207437 7.486108 0.927563 7 7 0 4.350368 6.048698 2.434529 8 7 0 4.957706 7.084140 3.062216 9 7 0 2.066878 7.504837 8.473770 10 7 0 -0.539487 9.410688 15.374381 11 6 0 4.524229 6.338768 1.157623 12 6 0 5.457647 7.928346 2.149260 13 6 0 4.960711 7.154516 4.513449 14 6 0 3.562374 6.916842 5.053812 15 6 0 2.450010 8.030574 4.955220 16 6 0 1.092100 7.559622 4.616748 17 6 0 0.152601 8.435585 4.211261 18 6 0 0.395070 9.854205 4.354243 19 6 0 1.684746 10.264449 4.333346 20 6 0 2.693067 9.394718 4.472192 21 6 0 3.118957 7.538271 6.306810 22 6 0 2.337683 6.872029 7.368986 23 6 0 1.066153 5.465775 8.879134 24 6 0 1.345601 6.720378 9.345926 25 6 0 0.942363 7.281871 10.649959 26 6 0 0.409124 6.470522 11.659452 27 6 0 0.024259 7.012884 12.874897 28 6 0 0.175032 8.386307 13.099514 29 6 0 0.713288 9.206749 12.102105 30 6 0 1.092544 8.653107 10.889376 31 6 0 -0.220038 8.952810 14.357628 32 1 0 4.145244 5.699399 0.373725 33 1 0 5.983067 8.833403 2.414285 34 1 0 0.855989 6.507986 4.712370 35 1 0 -0.443565 10.491733 4.629353 36 1 0 3.764672 8.310630 6.711806 37 1 0 0.507932 4.673843 9.356462 38 1 0 0.300701 5.402570 11.506651 39 1 0 -0.386316 6.377460 13.651138 40 1 0 0.830713 10.269921 12.278269 41 1 0 1.509747 9.282269 10.112424 42 1 0 5.360181 8.120796 4.807209 43 1 0 5.603752 6.364739 4.909686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227692 0.000000 3 F 5.951017 5.303511 0.000000 4 O 2.854401 4.920984 4.232130 0.000000 5 H 3.745863 5.079528 4.343001 0.978013 0.000000 6 N 7.611276 6.970978 4.047202 4.816575 4.108284 7 N 5.598013 5.957619 4.026950 2.744846 1.927635 8 N 5.648652 6.166592 2.987144 2.949629 2.510055 9 N 2.566249 5.587212 5.273842 4.211308 5.162876 10 N 9.354128 11.584453 12.169080 11.763941 12.726697 11 C 6.849981 6.457082 4.488029 4.014695 3.157003 12 C 6.914275 6.766988 3.022267 4.248981 3.759337 13 C 4.686052 6.135913 2.786072 2.416388 2.488806 14 C 3.358902 4.913394 2.985871 1.375245 1.905523 15 C 3.723162 3.689940 2.415294 2.490117 2.933942 16 C 3.611894 2.338421 3.611401 2.802518 3.143477 17 C 4.722231 1.343193 3.999818 4.126953 4.357745 18 C 5.639438 2.402986 3.561416 5.045465 5.311338 19 C 5.840373 3.592151 2.339940 4.874433 5.120118 20 C 5.123876 4.060813 1.350450 3.804035 4.058811 21 C 2.868290 4.871594 3.227193 2.398734 3.203645 22 C 1.742240 5.012981 4.640925 2.912960 3.868789 23 C 1.714210 6.003890 7.032090 4.523112 5.440847 24 C 2.542488 6.113583 6.600207 4.952436 5.915378 25 C 3.988996 7.097742 7.632435 6.409296 7.373632 26 C 4.704901 8.064039 8.980434 7.375080 8.331335 27 C 6.080143 9.111383 10.011874 8.709533 9.670615 28 C 6.765980 9.305340 9.877743 9.180391 10.144194 29 C 6.299487 8.492828 8.676393 8.434121 9.383839 30 C 4.982981 7.359883 7.470758 7.048873 7.997832 31 C 8.196769 10.547771 11.128455 10.608482 11.571707 32 H 7.363140 6.710940 5.452862 4.593620 3.651201 33 H 7.417549 7.262759 2.766856 4.940228 4.603646 34 H 3.020745 2.591228 4.492624 2.425442 2.778163 35 H 6.282899 2.661210 4.490347 6.025961 6.335519 36 H 3.733078 5.617412 2.999007 3.325888 4.055283 37 H 2.445814 6.604713 8.071145 5.293669 6.157295 38 H 4.432170 8.173694 9.337260 7.230754 8.160547 39 H 6.776735 9.925424 11.033270 9.501229 10.452851 40 H 7.123163 8.896557 8.801258 9.049874 9.978460 41 H 4.920417 6.861098 6.532623 6.602170 7.519120 42 H 5.270184 6.508271 2.254851 3.352176 3.524761 43 H 4.698176 6.962337 3.828426 2.595863 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618693 6.149697 0.000000 10 N 15.666579 14.235640 13.682885 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401108 12 C 1.323149 2.200119 1.340192 7.188609 14.596807 13 C 3.609627 2.432542 1.452941 4.917432 12.381532 14 C 4.478418 2.869713 2.437497 3.778671 11.382385 15 C 4.911402 3.727342 3.281423 3.578181 10.927064 16 C 5.527340 4.202533 4.193514 3.978669 11.036992 17 C 6.102094 5.145411 5.122084 4.764423 11.226978 18 C 6.364660 5.814772 5.491834 5.028417 11.068584 19 C 5.632751 5.337003 4.737341 4.990450 11.295157 20 C 4.746498 4.253771 3.529219 4.469495 11.371340 21 C 5.770682 4.327790 3.756943 2.409087 9.955450 22 C 7.078454 5.392369 5.045570 1.301664 8.877457 23 C 9.190183 7.256638 7.183301 2.307281 7.767152 24 C 9.293490 7.566188 7.257040 1.377053 6.865391 25 C 10.618736 8.979338 8.586962 2.459685 5.389610 26 C 11.799520 10.040446 9.745696 3.737182 4.831681 27 C 13.031810 11.342229 10.983291 4.876908 3.509230 28 C 13.201964 11.689301 11.194506 5.074799 2.595171 29 C 12.166691 10.801096 10.209806 4.230075 3.509818 30 C 10.841215 9.427662 8.869361 2.846578 4.832465 31 C 14.559373 13.095143 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131388 8.555112 16.147447 33 H 2.151080 3.228111 2.128638 7.336142 14.520367 34 H 5.849494 4.196449 4.458591 4.075303 11.137842 35 H 7.393974 6.894897 6.575814 5.477538 10.799699 36 H 6.018212 4.873856 4.030770 2.576106 9.735302 37 H 10.051892 8.035403 8.076358 3.350222 7.729821 38 H 11.846278 9.955937 9.788966 4.091122 5.632962 39 H 13.943046 12.180172 11.882055 5.839031 3.491919 40 H 12.479738 11.274126 10.588527 4.862922 3.493084 41 H 10.062841 8.801999 8.150191 2.480897 5.648366 42 H 3.934185 3.308009 2.069213 4.966781 12.171073 43 H 4.155939 2.792357 2.085199 5.148980 12.511076 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646110 4.114577 2.695600 1.577172 0.000000 16 C 5.023499 5.028166 3.891135 2.589680 1.476576 17 C 5.729964 5.714250 4.985015 3.826620 2.448590 18 C 6.294969 5.848125 5.306482 4.375993 2.812398 19 C 5.793000 4.945947 4.520627 3.905256 2.441834 20 C 4.866041 3.897328 3.187854 2.689581 1.467407 21 C 5.470624 4.786111 2.599129 1.467242 1.586396 22 C 6.606540 6.172157 3.887694 2.619524 2.679759 23 C 8.505418 8.404801 6.089223 4.792682 4.887776 24 C 8.791906 8.376164 6.050648 4.834763 4.713240 25 C 10.189389 9.647156 7.336219 6.189877 5.938317 26 C 11.280065 10.865386 8.500010 7.333258 7.179534 27 C 12.569753 12.058154 9.710944 8.584688 8.345133 28 C 12.873100 12.166504 9.906591 8.852499 8.463545 29 C 11.938604 11.099657 8.935322 7.939736 7.448326 30 C 10.575426 9.796378 7.606638 6.570273 6.119189 31 C 14.268196 13.502958 11.268624 10.247575 9.817584 32 H 1.080240 3.137377 4.463145 4.870843 5.412790 33 H 3.151287 1.079551 2.875824 4.062027 4.425311 34 H 5.110855 5.455475 4.160086 2.758308 2.217690 35 H 7.347040 6.895369 6.352689 5.385866 3.812646 36 H 5.942568 4.881509 2.756789 2.175434 2.211868 37 H 9.280280 9.329268 7.031057 5.733538 5.866024 38 H 11.216820 10.978816 8.584281 7.387196 7.378833 39 H 13.423966 12.994243 10.615643 9.476133 9.294973 40 H 12.359806 11.379294 9.330331 8.420089 7.827123 41 H 9.896452 8.990606 6.912670 5.949629 5.389582 42 H 4.146555 2.666689 1.086079 2.177712 2.915329 43 H 3.904359 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741092 4.073774 3.658356 2.644542 22 C 3.098237 4.146145 4.664311 4.598907 3.857677 23 C 4.748979 5.607440 6.339031 6.638834 6.124098 24 C 4.809753 5.543462 5.970032 6.148286 5.720231 25 C 6.041457 6.588749 6.822938 7.024707 6.759726 26 C 7.159070 7.707323 8.050814 8.348229 8.088512 27 C 8.344833 8.780611 8.989558 9.289133 9.132422 28 C 8.572149 8.888418 8.870339 9.091334 9.043676 29 C 7.673793 7.948237 7.781377 7.900384 7.884823 30 C 6.367226 6.747446 6.681099 6.777068 6.655217 31 C 9.927105 10.166373 10.062733 10.287605 10.315198 32 H 5.548456 6.176941 6.868096 6.524748 5.706280 33 H 5.513158 6.114059 6.002598 4.919985 3.920989 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477918 4.394928 4.392601 3.714912 2.709142 37 H 5.579773 6.383577 7.202159 7.607330 7.135655 38 H 7.262916 7.902140 8.425135 8.775520 8.434707 39 H 9.230570 9.676651 9.956434 10.306271 10.140981 40 H 8.130987 8.300677 7.946874 7.990695 8.072743 41 H 5.774461 6.114118 5.892900 5.864558 5.764122 42 H 4.309026 5.251013 5.278467 4.281193 2.974661 43 H 4.676383 5.872925 6.294065 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492804 5.521956 4.950449 3.765419 2.422056 30 C 5.133139 4.137119 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705447 4.229659 32 H 6.295730 7.319563 9.048611 9.454142 10.879506 33 H 5.003223 6.456382 8.792681 8.603407 9.779687 34 H 2.953769 3.063585 4.300267 4.664191 5.988433 35 H 4.922232 5.323832 6.752788 6.298436 6.962163 36 H 1.085130 2.130200 4.480236 3.914000 4.953062 37 H 4.931813 3.482826 1.080097 2.211358 2.943413 38 H 6.288253 4.840339 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953869 6.157734 5.889768 4.632817 3.404746 41 H 4.484839 3.744488 4.035271 2.679132 2.147664 42 H 2.758845 4.154228 6.486015 6.219162 7.372831 43 H 3.082748 4.119794 6.095446 6.159429 7.451203 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598815 12.713565 11.341176 33 H 11.051026 12.175635 12.169934 11.034664 9.786567 34 H 6.961541 8.220313 8.621832 7.868410 6.543158 35 H 8.143680 8.961599 8.749807 7.670171 6.702841 36 H 6.254990 7.325198 7.327623 6.258538 4.970880 37 H 2.922598 4.252580 5.282390 5.303580 4.304200 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735868 9.783588 8.717134 7.449083 43 H 8.517905 9.746560 10.031502 9.150112 7.832261 31 32 33 34 35 31 C 0.000000 32 H 15.006329 0.000000 33 H 13.458685 4.166949 0.000000 34 H 10.008297 5.504257 6.080763 0.000000 35 H 9.851781 7.882512 6.997012 4.191179 0.000000 36 H 8.645745 6.865466 4.864489 3.963294 5.177169 37 H 6.622021 9.745326 9.771022 5.005279 7.556372 38 H 4.582951 11.781794 11.257487 6.905979 8.587825 39 H 2.675669 14.045800 13.147911 9.025627 9.915802 40 H 2.676301 13.175506 11.220896 8.449594 7.757507 41 H 4.595917 10.706309 8.914786 6.106114 5.944939 42 H 11.092411 5.195673 2.573302 4.785174 6.271877 43 H 11.396414 4.810911 3.530610 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591392 2.279759 0.000000 39 H 8.313975 4.705978 2.453819 0.000000 40 H 6.590330 6.321173 4.956552 4.303159 0.000000 41 H 4.194398 4.776264 4.296245 4.955347 2.475364 42 H 2.491822 7.491429 8.824376 10.690020 8.997308 43 H 3.227436 6.971394 8.518690 10.596889 9.608765 41 42 43 41 H 0.000000 42 H 6.657339 0.000000 43 H 7.234732 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258416 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526563284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185089264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000014 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2109 1840. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001315 -0.000000236 -0.000000082 2 9 -0.000000297 -0.000001692 0.000000026 3 9 -0.000000987 0.000001259 0.000000013 4 8 0.000001100 0.000000617 -0.000000083 5 1 0.000001207 0.000000720 -0.000000161 6 7 0.000000171 0.000001977 -0.000000014 7 7 0.000000245 0.000001568 -0.000000040 8 7 0.000000490 0.000001658 -0.000000083 9 7 0.000000082 -0.000000140 -0.000000056 10 7 -0.000001009 -0.000001956 0.000000234 11 6 0.000001052 0.000001645 -0.000000017 12 6 -0.000000287 0.000002149 -0.000000142 13 6 0.000000194 0.000001628 0.000000150 14 6 0.000000406 0.000001107 -0.000000027 15 6 -0.000000278 -0.000000108 0.000000320 16 6 -0.000000056 -0.000000437 -0.000000102 17 6 -0.000000284 -0.000001018 -0.000000020 18 6 -0.000001146 -0.000000600 0.000000188 19 6 -0.000001825 -0.000000421 0.000000169 20 6 -0.000001164 0.000000627 -0.000000024 21 6 0.000000002 0.000000565 -0.000000049 22 6 0.000000377 0.000000146 -0.000000071 23 6 0.000001139 -0.000000723 -0.000000087 24 6 0.000000510 -0.000000623 -0.000000083 25 6 0.000000177 -0.000000910 -0.000000007 26 6 0.000000554 -0.000001242 -0.000000023 27 6 0.000000310 -0.000001275 -0.000000022 28 6 -0.000000472 -0.000001384 0.000000232 29 6 -0.000000936 -0.000001201 0.000000331 30 6 -0.000000556 -0.000000769 0.000000079 31 6 -0.000000646 -0.000001834 -0.000000418 32 1 0.000001048 0.000001472 -0.000000073 33 1 -0.000000692 0.000002322 0.000000052 34 1 0.000000610 -0.000000616 -0.000000072 35 1 -0.000001580 -0.000001389 0.000000184 36 1 -0.000000379 0.000000926 0.000000040 37 1 0.000001651 -0.000001079 -0.000000132 38 1 0.000001165 -0.000001293 -0.000000155 39 1 0.000000641 -0.000001784 -0.000000115 40 1 -0.000001410 -0.000001069 0.000000134 41 1 -0.000000872 -0.000000532 0.000000085 42 1 -0.000000269 0.000001913 0.000000020 43 1 0.000000700 0.000002032 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002322 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000116 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.46D-11 DEPred=-1.75D-11 R= 8.31D-01 Trust test= 8.31D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.94696717D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24432 0.75568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 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-0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.303517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726235 5.241570 7.313078 2 9 0 -1.081860 8.017180 3.886822 3 9 0 3.941648 9.708347 4.064313 4 8 0 3.113911 5.632918 4.849584 5 1 0 3.282485 5.418426 3.910390 6 7 0 5.207470 7.486103 0.927571 7 7 0 4.350369 6.048708 2.434534 8 7 0 4.957712 7.084146 3.062224 9 7 0 2.066869 7.504842 8.473768 10 7 0 -0.539455 9.410681 15.374398 11 6 0 4.524248 6.338771 1.157629 12 6 0 5.457672 7.928344 2.149269 13 6 0 4.960708 7.154527 4.513456 14 6 0 3.562369 6.916848 5.053812 15 6 0 2.449999 8.030571 4.955210 16 6 0 1.092093 7.559611 4.616733 17 6 0 0.152589 8.435569 4.211246 18 6 0 0.395050 9.854191 4.354230 19 6 0 1.684724 10.264439 4.333333 20 6 0 2.693051 9.394716 4.472177 21 6 0 3.118943 7.538280 6.306806 22 6 0 2.337670 6.872036 7.368982 23 6 0 1.066141 5.465781 8.879130 24 6 0 1.345592 6.720383 9.345925 25 6 0 0.942362 7.281874 10.649961 26 6 0 0.409101 6.470527 11.659446 27 6 0 0.024245 7.012887 12.874894 28 6 0 0.175048 8.386304 13.099524 29 6 0 0.713324 9.206744 12.102123 30 6 0 1.092572 8.653104 10.889390 31 6 0 -0.220013 8.952806 14.357641 32 1 0 4.145264 5.699402 0.373730 33 1 0 5.983098 8.833396 2.414295 34 1 0 0.855988 6.507973 4.712353 35 1 0 -0.443587 10.491714 4.629344 36 1 0 3.764650 8.310644 6.711801 37 1 0 0.507922 4.673848 9.356459 38 1 0 0.300654 5.402579 11.506635 39 1 0 -0.386346 6.377465 13.651128 40 1 0 0.830772 10.269911 12.278297 41 1 0 1.509790 9.282264 10.112445 42 1 0 5.360171 8.120810 4.807215 43 1 0 5.603750 6.364755 4.909700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227680 0.000000 3 F 5.951019 5.303507 0.000000 4 O 2.854401 4.920987 4.232130 0.000000 5 H 3.745862 5.079526 4.342996 0.978013 0.000000 6 N 7.611282 6.971003 4.047200 4.816582 4.108292 7 N 5.598012 5.957611 4.026933 2.744845 1.927636 8 N 5.648654 6.166599 2.987139 2.949630 2.510059 9 N 2.566249 5.587222 5.273853 4.211307 5.162875 10 N 9.354128 11.584492 12.169097 11.763940 12.726697 11 C 6.849984 6.457089 4.488015 4.014699 3.157008 12 C 6.914282 6.767013 3.022273 4.248987 3.759344 13 C 4.686054 6.135916 2.786074 2.416388 2.488809 14 C 3.358903 4.913395 2.985872 1.375245 1.905523 15 C 3.723158 3.689941 2.415295 2.490116 2.933937 16 C 3.611887 2.338421 3.611399 2.802519 3.143471 17 C 4.722219 1.343193 3.999815 4.126955 4.357742 18 C 5.639424 2.402987 3.561416 5.045466 5.311336 19 C 5.840361 3.592149 2.339940 4.874431 5.120114 20 C 5.123872 4.060812 1.350450 3.804034 4.058807 21 C 2.868291 4.871593 3.227200 2.398734 3.203645 22 C 1.742240 5.012981 4.640931 2.912959 3.868788 23 C 1.714210 6.003889 7.032096 4.523112 5.440846 24 C 2.542488 6.113592 6.600217 4.952435 5.915377 25 C 3.988996 7.097760 7.632448 6.409295 7.373631 26 C 4.704900 8.064042 8.980446 7.375080 8.331333 27 C 6.080143 9.111395 10.011888 8.709533 9.670614 28 C 6.765981 9.305372 9.877759 9.180390 10.144193 29 C 6.299488 8.492875 8.676410 8.434120 9.383839 30 C 4.982981 7.359926 7.470774 7.048872 7.997832 31 C 8.196769 10.547807 11.128472 10.608481 11.571707 32 H 7.363142 6.710942 5.452844 4.593623 3.651205 33 H 7.417558 7.262794 2.766878 4.940235 4.603654 34 H 3.020741 2.591228 4.492622 2.425442 2.778155 35 H 6.282879 2.661212 4.490347 6.025960 6.335516 36 H 3.733080 5.617410 2.999016 3.325888 4.055283 37 H 2.445813 6.604710 8.071151 5.293668 6.157294 38 H 4.432169 8.173679 9.337271 7.230754 8.160546 39 H 6.776735 9.925425 11.033283 9.501228 10.452849 40 H 7.123164 8.896618 8.801275 9.049874 9.978461 41 H 4.920418 6.861157 6.532640 6.602169 7.519121 42 H 5.270186 6.508274 2.254858 3.352176 3.524764 43 H 4.698180 6.962339 3.828429 2.595862 2.698598 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173666 6.618689 6.149697 0.000000 10 N 15.666587 14.235635 13.682881 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401111 12 C 1.323149 2.200119 1.340192 7.188615 14.596811 13 C 3.609627 2.432543 1.452941 4.917428 12.381521 14 C 4.478423 2.869708 2.437498 3.778671 11.382384 15 C 4.911412 3.727330 3.281424 3.578188 10.927077 16 C 5.527355 4.202521 4.193516 3.978681 11.037017 17 C 6.102117 5.145402 5.122089 4.764432 11.227009 18 C 6.364686 5.814764 5.491840 5.028420 11.068609 19 C 5.632771 5.336992 4.737344 4.990452 11.295176 20 C 4.746508 4.253758 3.529219 4.469503 11.371357 21 C 5.770688 4.327785 3.756944 2.409087 9.955449 22 C 7.078460 5.392365 5.045570 1.301664 8.877457 23 C 9.190190 7.256637 7.183302 2.307281 7.767153 24 C 9.293498 7.566185 7.257040 1.377053 6.865391 25 C 10.618744 8.979335 8.586961 2.459685 5.389610 26 C 11.799528 10.040444 9.745697 3.737184 4.831680 27 C 13.031818 11.342227 10.983291 4.876909 3.509229 28 C 13.201972 11.689297 11.194503 5.074799 2.595171 29 C 12.166699 10.801091 10.209801 4.230073 3.509818 30 C 10.841223 9.427657 8.869356 2.846576 4.832466 31 C 14.559381 13.095139 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147452 33 H 2.151080 3.228111 2.128638 7.336151 14.520372 34 H 5.849505 4.196436 4.458591 4.075319 11.137871 35 H 7.394003 6.894890 6.575821 5.477535 10.799722 36 H 6.018216 4.873852 4.030771 2.576103 9.735295 37 H 10.051899 8.035402 8.076359 3.350222 7.729823 38 H 11.846286 9.955937 9.788970 4.091125 5.632961 39 H 13.943054 12.180169 11.882056 5.839032 3.491919 40 H 12.479746 11.274120 10.588519 4.862919 3.493084 41 H 10.062850 8.801993 8.150185 2.480893 5.648366 42 H 3.934185 3.308009 2.069213 4.966776 12.171060 43 H 4.155936 2.792364 2.085200 5.148972 12.511056 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612709 1.517837 0.000000 15 C 4.646108 4.114590 2.695600 1.577170 0.000000 16 C 5.023499 5.028183 3.891136 2.589680 1.476576 17 C 5.729969 5.714274 4.985018 3.826620 2.448591 18 C 6.294976 5.848152 5.306484 4.375992 2.812398 19 C 5.793001 4.945969 4.520627 3.905253 2.441832 20 C 4.866037 3.897342 3.187855 2.689580 1.467408 21 C 5.470624 4.786118 2.599129 1.467242 1.586395 22 C 6.606542 6.172163 3.887693 2.619524 2.679760 23 C 8.505421 8.404807 6.089222 4.792683 4.887777 24 C 8.791909 8.376170 6.050644 4.834763 4.713246 25 C 10.189393 9.647161 7.336213 6.189877 5.938326 26 C 11.280068 10.865392 8.500008 7.333260 7.179539 27 C 12.569756 12.058160 9.710941 8.584688 8.345140 28 C 12.873103 12.166508 9.906583 8.852498 8.463557 29 C 11.938608 11.099660 8.935308 7.939734 7.448342 30 C 10.575430 9.796382 7.606625 6.570271 6.119204 31 C 14.268199 13.502962 11.268614 10.247574 9.817596 32 H 1.080240 3.137377 4.463146 4.870842 5.412784 33 H 3.151287 1.079552 2.875823 4.062035 4.425332 34 H 5.110853 5.455487 4.160086 2.758309 2.217691 35 H 7.347049 6.895397 6.352689 5.385863 3.812644 36 H 5.942567 4.881514 2.756788 2.175434 2.211869 37 H 9.280283 9.329274 7.031056 5.733539 5.866025 38 H 11.216823 10.978825 8.584286 7.387199 7.378834 39 H 13.423969 12.994250 10.615642 9.476135 9.294977 40 H 12.359809 11.379295 9.330313 8.420086 7.827142 41 H 9.896456 8.990609 6.912653 5.949626 5.389601 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904361 3.175866 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639114 3.741090 4.073769 3.658351 2.644542 22 C 3.098240 4.146143 4.664305 4.598902 3.857678 23 C 4.748981 5.607438 6.339024 6.638828 6.124099 24 C 4.809763 5.543469 5.970034 6.148286 5.720237 25 C 6.041473 6.588764 6.822946 7.024713 6.759736 26 C 7.159077 7.707325 8.050811 8.348228 8.088519 27 C 8.344844 8.780620 8.989562 9.289136 9.132430 28 C 8.572172 8.888442 8.870358 9.091349 9.043691 29 C 7.673824 7.948275 7.781410 7.900408 7.884842 30 C 6.367256 6.747481 6.681128 6.777089 6.655235 31 C 9.927130 10.166400 10.062755 10.287622 10.315213 32 H 5.548451 6.176941 6.868097 6.524744 5.706272 33 H 5.513183 6.114093 6.002637 4.920021 3.921016 34 H 1.082050 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477919 4.394925 4.392595 3.714906 2.709143 37 H 5.579775 6.383574 7.202151 7.607323 7.135656 38 H 7.262913 7.902129 8.425120 8.775511 8.434708 39 H 9.230576 9.676653 9.956431 10.306270 10.140987 40 H 8.131025 8.300726 7.946919 7.990727 8.072767 41 H 5.774500 6.114167 5.892944 5.864590 5.764146 42 H 4.309027 5.251015 5.278469 4.281194 2.974662 43 H 4.676383 5.872926 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721087 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950451 3.765419 2.422056 30 C 5.133136 4.137118 3.768404 2.486306 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295729 7.319564 9.048614 9.454144 10.879510 33 H 5.003234 6.456392 8.792689 8.603416 9.779695 34 H 2.953773 3.063593 4.300274 4.664206 5.988454 35 H 4.922223 5.323821 6.752774 6.298431 6.962166 36 H 1.085130 2.130200 4.480236 3.913998 4.953058 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288257 4.840342 2.737470 2.738096 2.162736 39 H 8.220316 6.865146 5.070784 4.653168 3.404471 40 H 6.953865 6.157733 5.889771 4.632817 3.404746 41 H 4.484835 3.744486 4.035273 2.679132 2.147664 42 H 2.758844 4.154227 6.486013 6.219158 7.372824 43 H 3.082748 4.119791 6.095443 6.159421 7.451191 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913057 13.228271 13.598820 12.713570 11.341182 33 H 11.051036 12.175644 12.169940 11.034669 9.786572 34 H 6.961552 8.220329 8.621859 7.868445 6.543191 35 H 8.143669 8.961596 8.749823 7.670203 6.702869 36 H 6.254992 7.325197 7.327617 6.258527 4.970868 37 H 2.922596 4.252579 5.282392 5.303584 4.304204 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735864 9.783577 8.717117 7.449067 43 H 8.517901 9.746552 10.031485 9.150089 7.832239 31 32 33 34 35 31 C 0.000000 32 H 15.006334 0.000000 33 H 13.458691 4.166948 0.000000 34 H 10.008325 5.504250 6.080782 0.000000 35 H 9.851801 7.882516 6.997053 4.191179 0.000000 36 H 8.645738 6.865464 4.864498 3.963298 5.177158 37 H 6.622023 9.745329 9.771030 5.005286 7.556358 38 H 4.582951 11.781795 11.257500 6.905980 8.587800 39 H 2.675670 14.045802 13.147921 9.025637 9.915791 40 H 2.676301 13.175513 11.220899 8.449635 7.757556 41 H 4.595917 10.706316 8.914790 6.106156 5.944985 42 H 11.092399 5.195672 2.573302 4.785176 6.271877 43 H 11.396395 4.810914 3.530600 4.754019 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591398 2.279751 0.000000 39 H 8.313976 4.705976 2.453818 0.000000 40 H 6.590314 6.321178 4.956552 4.303159 0.000000 41 H 4.194379 4.776270 4.296246 4.955347 2.475364 42 H 2.491821 7.491428 8.824382 10.690019 8.997286 43 H 3.227436 6.971392 8.518695 10.596885 9.608735 41 42 43 41 H 0.000000 42 H 6.657317 0.000000 43 H 7.234703 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258410 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8520977007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8179503128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000008 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1868 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1799 1307. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001313 -0.000000273 -0.000000119 2 9 -0.000000194 -0.000001650 0.000000045 3 9 -0.000001309 0.000001131 0.000000160 4 8 0.000001102 0.000000655 -0.000000142 5 1 0.000001218 0.000000780 -0.000000081 6 7 -0.000000002 0.000002082 -0.000000121 7 7 0.000000982 0.000001516 -0.000000051 8 7 0.000000254 0.000001690 -0.000000006 9 7 0.000000054 -0.000000113 0.000000024 10 7 -0.000001032 -0.000001936 0.000000117 11 6 0.000000677 0.000001592 -0.000000008 12 6 -0.000000249 0.000002053 0.000000090 13 6 0.000000322 0.000001737 -0.000000120 14 6 0.000000330 0.000000691 -0.000000039 15 6 -0.000000222 0.000000489 -0.000000049 16 6 0.000000039 -0.000000498 0.000000038 17 6 -0.000000616 -0.000001028 0.000000035 18 6 -0.000001348 -0.000000959 0.000000122 19 6 -0.000001307 -0.000000035 0.000000131 20 6 -0.000000964 0.000000350 0.000000053 21 6 0.000000061 0.000000575 0.000000036 22 6 0.000000386 0.000000044 -0.000000045 23 6 0.000001218 -0.000000704 -0.000000126 24 6 0.000000470 -0.000000603 -0.000000029 25 6 0.000000192 -0.000000866 -0.000000022 26 6 0.000000668 -0.000001243 -0.000000055 27 6 0.000000345 -0.000001468 0.000000002 28 6 -0.000000462 -0.000001440 0.000000076 29 6 -0.000000931 -0.000001081 0.000000092 30 6 -0.000000618 -0.000000816 0.000000041 31 6 -0.000000726 -0.000001755 0.000000011 32 1 0.000001057 0.000001447 -0.000000116 33 1 -0.000000716 0.000002414 0.000000062 34 1 0.000000602 -0.000000640 -0.000000042 35 1 -0.000001671 -0.000001318 0.000000131 36 1 -0.000000400 0.000000915 0.000000046 37 1 0.000001636 -0.000001048 -0.000000149 38 1 0.000001251 -0.000001290 -0.000000108 39 1 0.000000703 -0.000001782 -0.000000063 40 1 -0.000001513 -0.000001024 0.000000130 41 1 -0.000000956 -0.000000529 0.000000082 42 1 -0.000000315 0.000001896 0.000000030 43 1 0.000000672 0.000002042 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000040 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -2.14D-11 DEPred=-6.30D-11 R= 3.39D-01 Trust test= 3.39D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.07916858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76653 0.23347 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 -0.00000 -0.00000 2.77269 R23 2.79033 0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 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D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 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 0.000005 0.000004 NO Predicted change in Energy=-5.342873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726238 5.241569 7.313079 2 9 0 -1.081856 8.017181 3.886822 3 9 0 3.941654 9.708348 4.064323 4 8 0 3.113912 5.632918 4.849584 5 1 0 3.282487 5.418425 3.910390 6 7 0 5.207456 7.486107 0.927569 7 7 0 4.350371 6.048705 2.434534 8 7 0 4.957710 7.084146 3.062222 9 7 0 2.066873 7.504841 8.473769 10 7 0 -0.539462 9.410682 15.374394 11 6 0 4.524242 6.338770 1.157629 12 6 0 5.457660 7.928348 2.149266 13 6 0 4.960710 7.154525 4.513455 14 6 0 3.562371 6.916847 5.053813 15 6 0 2.450002 8.030571 4.955213 16 6 0 1.092096 7.559612 4.616736 17 6 0 0.152594 8.435570 4.211247 18 6 0 0.395055 9.854192 4.354228 19 6 0 1.684729 10.264441 4.333333 20 6 0 2.693055 9.394716 4.472181 21 6 0 3.118947 7.538278 6.306808 22 6 0 2.337674 6.872035 7.368983 23 6 0 1.066143 5.465781 8.879131 24 6 0 1.345595 6.720382 9.345926 25 6 0 0.942363 7.281873 10.649962 26 6 0 0.409103 6.470526 11.659446 27 6 0 0.024244 7.012887 12.874894 28 6 0 0.175045 8.386305 13.099522 29 6 0 0.713320 9.206744 12.102122 30 6 0 1.092571 8.653104 10.889390 31 6 0 -0.220019 8.952807 14.357639 32 1 0 4.145259 5.699400 0.373730 33 1 0 5.983081 8.833403 2.414292 34 1 0 0.855990 6.507975 4.712358 35 1 0 -0.443583 10.491716 4.629338 36 1 0 3.764656 8.310641 6.711803 37 1 0 0.507922 4.673848 9.356459 38 1 0 0.300657 5.402579 11.506636 39 1 0 -0.386347 6.377465 13.651127 40 1 0 0.830767 10.269912 12.278295 41 1 0 1.509789 9.282264 10.112444 42 1 0 5.360175 8.120807 4.807214 43 1 0 5.603752 6.364752 4.909696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227681 0.000000 3 F 5.951017 5.303509 0.000000 4 O 2.854400 4.920985 4.232130 0.000000 5 H 3.745862 5.079525 4.342999 0.978013 0.000000 6 N 7.611279 6.970987 4.047200 4.816579 4.108289 7 N 5.598013 5.957611 4.026941 2.744845 1.927636 8 N 5.648653 6.166594 2.987141 2.949630 2.510058 9 N 2.566249 5.587224 5.273848 4.211307 5.162875 10 N 9.354128 11.584487 12.169089 11.763940 12.726697 11 C 6.849982 6.457081 4.488021 4.014697 3.157006 12 C 6.914279 6.766998 3.022270 4.248984 3.759341 13 C 4.686054 6.135914 2.786074 2.416388 2.488808 14 C 3.358902 4.913395 2.985871 1.375245 1.905523 15 C 3.723158 3.689940 2.415294 2.490116 2.933939 16 C 3.611887 2.338421 3.611400 2.802518 3.143473 17 C 4.722220 1.343193 3.999816 4.126953 4.357742 18 C 5.639427 2.402986 3.561416 5.045465 5.311336 19 C 5.840364 3.592150 2.339940 4.874432 5.120115 20 C 5.123872 4.060813 1.350450 3.804035 4.058809 21 C 2.868291 4.871594 3.227196 2.398734 3.203645 22 C 1.742239 5.012982 4.640928 2.912959 3.868788 23 C 1.714210 6.003889 7.032092 4.523112 5.440846 24 C 2.542488 6.113593 6.600212 4.952435 5.915377 25 C 3.988996 7.097760 7.632442 6.409295 7.373632 26 C 4.704900 8.064042 8.980440 7.375080 8.331334 27 C 6.080143 9.111393 10.011882 8.709533 9.670614 28 C 6.765980 9.305369 9.877752 9.180390 10.144193 29 C 6.299488 8.492871 8.676402 8.434120 9.383840 30 C 4.982981 7.359924 7.470767 7.048872 7.997832 31 C 8.196769 10.547803 11.128464 10.608481 11.571707 32 H 7.363140 6.710935 5.452852 4.593622 3.651204 33 H 7.417554 7.262775 2.766867 4.940231 4.603651 34 H 3.020739 2.591228 4.492623 2.425441 2.778157 35 H 6.282884 2.661211 4.490347 6.025961 6.335516 36 H 3.733080 5.617411 2.999011 3.325888 4.055283 37 H 2.445813 6.604710 8.071147 5.293668 6.157294 38 H 4.432169 8.173680 9.337266 7.230754 8.160546 39 H 6.776735 9.925425 11.033277 9.501228 10.452849 40 H 7.123164 8.896614 8.801268 9.049874 9.978461 41 H 4.920418 6.861154 6.532633 6.602169 7.519121 42 H 5.270187 6.508273 2.254855 3.352176 3.524763 43 H 4.698181 6.962338 3.828428 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173662 6.618690 6.149697 0.000000 10 N 15.666583 14.235637 13.682882 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401109 12 C 1.323149 2.200119 1.340192 7.188611 14.596808 13 C 3.609627 2.432542 1.452941 4.917429 12.381524 14 C 4.478420 2.869710 2.437497 3.778671 11.382384 15 C 4.911406 3.727334 3.281423 3.578187 10.927074 16 C 5.527345 4.202524 4.193513 3.978680 11.037012 17 C 6.102102 5.145403 5.122085 4.764433 11.227005 18 C 6.364669 5.814764 5.491836 5.028424 11.068608 19 C 5.632758 5.336995 4.737342 4.990455 11.295174 20 C 4.746501 4.253762 3.529218 4.469501 11.371353 21 C 5.770685 4.327787 3.756943 2.409087 9.955450 22 C 7.078457 5.392366 5.045570 1.301664 8.877457 23 C 9.190186 7.256637 7.183302 2.307281 7.767153 24 C 9.293494 7.566186 7.257040 1.377053 6.865391 25 C 10.618740 8.979336 8.586961 2.459685 5.389610 26 C 11.799524 10.040445 9.745697 3.737184 4.831680 27 C 13.031814 11.342228 10.983291 4.876909 3.509229 28 C 13.201968 11.689299 11.194503 5.074799 2.595171 29 C 12.166695 10.801093 10.209802 4.230073 3.509818 30 C 10.841219 9.427658 8.869357 2.846576 4.832465 31 C 14.559377 13.095140 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147450 33 H 2.151080 3.228111 2.128638 7.336146 14.520368 34 H 5.849497 4.196440 4.458590 4.075315 11.137864 35 H 7.393985 6.894890 6.575816 5.477542 10.799725 36 H 6.018213 4.873854 4.030771 2.576103 9.735297 37 H 10.051895 8.035402 8.076358 3.350222 7.729823 38 H 11.846283 9.955938 9.788970 4.091125 5.632961 39 H 13.943050 12.180170 11.882056 5.839032 3.491919 40 H 12.479741 11.274122 10.588520 4.862920 3.493084 41 H 10.062845 8.801995 8.150185 2.480893 5.648366 42 H 3.934185 3.308009 2.069213 4.966778 12.171064 43 H 4.155938 2.792360 2.085199 5.148974 12.511063 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612706 1.517837 0.000000 15 C 4.646107 4.114583 2.695600 1.577171 0.000000 16 C 5.023496 5.028173 3.891135 2.589680 1.476576 17 C 5.729962 5.714260 4.985016 3.826620 2.448591 18 C 6.294968 5.848137 5.306483 4.375992 2.812398 19 C 5.792998 4.945956 4.520627 3.905255 2.441833 20 C 4.866036 3.897334 3.187855 2.689580 1.467407 21 C 5.470624 4.786114 2.599129 1.467242 1.586395 22 C 6.606541 6.172160 3.887694 2.619524 2.679760 23 C 8.505419 8.404804 6.089223 4.792683 4.887776 24 C 8.791907 8.376166 6.050646 4.834763 4.713244 25 C 10.189391 9.647158 7.336215 6.189876 5.938324 26 C 11.280067 10.865389 8.500010 7.333260 7.179537 27 C 12.569754 12.058157 9.710943 8.584688 8.345138 28 C 12.873102 12.166505 9.906585 8.852499 8.463554 29 C 11.938607 11.099657 8.935311 7.939734 7.448339 30 C 10.575428 9.796378 7.606628 6.570271 6.119201 31 C 14.268198 13.502959 11.268617 10.247574 9.817593 32 H 1.080240 3.137377 4.463145 4.870842 5.412785 33 H 3.151287 1.079552 2.875823 4.062031 4.425321 34 H 5.110851 5.455480 4.160085 2.758308 2.217691 35 H 7.347041 6.895381 6.352689 5.385865 3.812645 36 H 5.942567 4.881511 2.756789 2.175434 2.211868 37 H 9.280281 9.329271 7.031057 5.733539 5.866024 38 H 11.216821 10.978823 8.584287 7.387199 7.378833 39 H 13.423967 12.994247 10.615644 9.476135 9.294975 40 H 12.359808 11.379291 9.330316 8.420086 7.827138 41 H 9.896454 8.990605 6.912656 5.949626 5.389598 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904360 3.175869 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639114 3.741091 4.073772 3.658353 2.644542 22 C 3.098240 4.146145 4.664309 4.598905 3.857678 23 C 4.748980 5.607438 6.339026 6.638830 6.124098 24 C 4.809761 5.543469 5.970037 6.148288 5.720236 25 C 6.041470 6.588763 6.822949 7.024714 6.759733 26 C 7.159074 7.707325 8.050813 8.348230 8.088516 27 C 8.344841 8.780619 8.989563 9.289137 9.132428 28 C 8.572168 8.888440 8.870359 9.091348 9.043687 29 C 7.673820 7.948272 7.781410 7.900407 7.884838 30 C 6.367252 6.747479 6.681129 6.777089 6.655231 31 C 9.927125 10.166398 10.062755 10.287621 10.315210 32 H 5.548450 6.176936 6.868092 6.524742 5.706273 33 H 5.513170 6.114074 6.002616 4.920002 3.921002 34 H 1.082050 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394927 4.392598 3.714909 2.709142 37 H 5.579773 6.383574 7.202153 7.607325 7.135654 38 H 7.262911 7.902130 8.425123 8.775513 8.434707 39 H 9.230573 9.676652 9.956433 10.306271 10.140985 40 H 8.131020 8.300722 7.946918 7.990726 8.072762 41 H 5.774496 6.114164 5.892944 5.864589 5.764142 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676383 5.872925 6.294065 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721087 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950451 3.765419 2.422056 30 C 5.133137 4.137118 3.768404 2.486306 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229659 32 H 6.295729 7.319563 9.048612 9.454143 10.879508 33 H 5.003229 6.456387 8.792685 8.603411 9.779690 34 H 2.953772 3.063590 4.300271 4.664202 5.988449 35 H 4.922228 5.323828 6.752780 6.298438 6.962173 36 H 1.085130 2.130200 4.480236 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288257 4.840341 2.737471 2.738096 2.162736 39 H 8.220316 6.865146 5.070784 4.653168 3.404471 40 H 6.953865 6.157733 5.889770 4.632817 3.404746 41 H 4.484835 3.744486 4.035273 2.679132 2.147664 42 H 2.758845 4.154227 6.486014 6.219160 7.372827 43 H 3.082749 4.119793 6.095446 6.159424 7.451195 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228269 13.598818 12.713569 11.341180 33 H 11.051032 12.175640 12.169936 11.034664 9.786567 34 H 6.961548 8.220324 8.621852 7.868438 6.543185 35 H 8.143676 8.961602 8.749828 7.670207 6.702874 36 H 6.254992 7.325198 7.327618 6.258529 4.970870 37 H 2.922596 4.252579 5.282392 5.303584 4.304203 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735867 9.783580 8.717121 7.449070 43 H 8.517905 9.746556 10.031490 9.150094 7.832244 31 32 33 34 35 31 C 0.000000 32 H 15.006332 0.000000 33 H 13.458686 4.166948 0.000000 34 H 10.008319 5.504250 6.080772 0.000000 35 H 9.851805 7.882510 6.997031 4.191179 0.000000 36 H 8.645739 6.865465 4.864493 3.963297 5.177164 37 H 6.622023 9.745327 9.771026 5.005282 7.556363 38 H 4.582951 11.781793 11.257496 6.905976 8.587808 39 H 2.675669 14.045800 13.147917 9.025632 9.915797 40 H 2.676301 13.175511 11.220893 8.449628 7.757558 41 H 4.595917 10.706314 8.914784 6.106150 5.944989 42 H 11.092402 5.195672 2.573302 4.785175 6.271878 43 H 11.396401 4.810913 3.530605 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591399 2.279752 0.000000 39 H 8.313977 4.705976 2.453818 0.000000 40 H 6.590317 6.321177 4.956552 4.303159 0.000000 41 H 4.194381 4.776269 4.296246 4.955347 2.475364 42 H 2.491822 7.491429 8.824383 10.690022 8.997290 43 H 3.227437 6.971395 8.518698 10.596890 9.608741 41 42 43 41 H 0.000000 42 H 6.657321 0.000000 43 H 7.234708 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258412 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8523439735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181965789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2311 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2503 1724. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001319 -0.000000269 -0.000000101 2 9 -0.000000176 -0.000001626 0.000000047 3 9 -0.000001445 0.000001083 0.000000133 4 8 0.000001129 0.000000601 -0.000000152 5 1 0.000001197 0.000000789 -0.000000065 6 7 0.000000221 0.000001974 -0.000000180 7 7 0.000000748 0.000001770 -0.000000005 8 7 0.000000205 0.000001646 -0.000000091 9 7 0.000000024 -0.000000098 -0.000000020 10 7 -0.000000997 -0.000001949 0.000000155 11 6 0.000000683 0.000001518 0.000000007 12 6 -0.000000217 0.000002029 0.000000236 13 6 0.000000307 0.000001742 -0.000000162 14 6 0.000000305 0.000000790 -0.000000090 15 6 -0.000000200 0.000000426 0.000000051 16 6 -0.000000008 -0.000000446 -0.000000025 17 6 -0.000000593 -0.000001198 0.000000012 18 6 -0.000001365 -0.000000789 0.000000115 19 6 -0.000001352 -0.000000197 0.000000162 20 6 -0.000000759 0.000000478 0.000000002 21 6 0.000000043 0.000000630 0.000000070 22 6 0.000000368 0.000000057 -0.000000073 23 6 0.000001216 -0.000000703 -0.000000114 24 6 0.000000465 -0.000000635 -0.000000010 25 6 0.000000180 -0.000000866 -0.000000043 26 6 0.000000613 -0.000001238 -0.000000046 27 6 0.000000340 -0.000001443 -0.000000006 28 6 -0.000000450 -0.000001429 0.000000108 29 6 -0.000000915 -0.000001112 0.000000126 30 6 -0.000000592 -0.000000802 0.000000059 31 6 -0.000000733 -0.000001762 -0.000000069 32 1 0.000001048 0.000001449 -0.000000130 33 1 -0.000000662 0.000002388 0.000000048 34 1 0.000000606 -0.000000634 -0.000000071 35 1 -0.000001661 -0.000001325 0.000000207 36 1 -0.000000396 0.000000898 0.000000047 37 1 0.000001653 -0.000001055 -0.000000141 38 1 0.000001229 -0.000001287 -0.000000115 39 1 0.000000696 -0.000001783 -0.000000072 40 1 -0.000001484 -0.000001031 0.000000134 41 1 -0.000000945 -0.000000531 0.000000085 42 1 -0.000000314 0.000001889 0.000000033 43 1 0.000000669 0.000002051 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000064 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 3.55D-11 DEPred=-5.34D-12 R=-6.64D+00 Trust test=-6.64D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.21932726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00001 -0.00001 2.98041 R22 2.77269 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 -0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79423 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 -0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 -0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 -0.00000 0.00000 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0.00001 0.00001 -0.23586 D60 -2.57319 -0.00000 0.00000 0.00001 0.00001 -2.57318 D61 2.28093 0.00000 0.00000 0.00000 0.00000 2.28093 D62 -0.05639 -0.00000 0.00000 -0.00000 -0.00000 -0.05640 D63 3.12898 0.00000 0.00000 0.00000 0.00000 3.12899 D64 -0.20703 -0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 -0.00000 0.00000 0.00000 0.00000 -0.02914 D66 2.91803 -0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.84899 -0.00000 0.00000 0.00001 0.00001 -2.84898 D68 0.46128 0.00000 0.00000 0.00001 0.00001 0.46129 D69 0.48345 0.00000 0.00000 0.00001 0.00001 0.48346 D70 -2.48946 0.00000 0.00000 0.00001 0.00001 -2.48945 D71 -0.25036 -0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71138 -0.00000 0.00000 -0.00001 -0.00001 2.71137 D73 2.79354 -0.00000 0.00000 -0.00001 -0.00001 2.79352 D74 -0.24760 -0.00000 0.00000 -0.00001 -0.00001 -0.24761 D75 -0.05204 0.00000 0.00000 0.00000 0.00000 -0.05203 D76 3.07273 -0.00000 0.00000 -0.00001 -0.00001 3.07273 D77 1.28437 -0.00000 0.00000 -0.00000 -0.00000 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3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 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 0.000024 0.000004 NO Predicted change in Energy=-3.029460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726232 5.241575 7.313075 2 9 0 -1.081878 8.017175 3.886835 3 9 0 3.941626 9.708343 4.064269 4 8 0 3.113909 5.632920 4.849584 5 1 0 3.282475 5.418430 3.910388 6 7 0 5.207526 7.486084 0.927576 7 7 0 4.350353 6.048727 2.434533 8 7 0 4.957717 7.084149 3.062227 9 7 0 2.066856 7.504850 8.473762 10 7 0 -0.539434 9.410672 15.374409 11 6 0 4.524266 6.338774 1.157630 12 6 0 5.457719 7.928325 2.149276 13 6 0 4.960702 7.154534 4.513459 14 6 0 3.562361 6.916854 5.053807 15 6 0 2.449990 8.030570 4.955200 16 6 0 1.092083 7.559608 4.616727 17 6 0 0.152573 8.435565 4.211252 18 6 0 0.395033 9.854188 4.354242 19 6 0 1.684706 10.264433 4.333330 20 6 0 2.693037 9.394714 4.472159 21 6 0 3.118931 7.538288 6.306800 22 6 0 2.337658 6.872044 7.368976 23 6 0 1.066139 5.465784 8.879128 24 6 0 1.345586 6.720387 9.345921 25 6 0 0.942359 7.281876 10.649960 26 6 0 0.409098 6.470528 11.659443 27 6 0 0.024247 7.012886 12.874894 28 6 0 0.175055 8.386302 13.099528 29 6 0 0.713331 9.206743 12.102128 30 6 0 1.092573 8.653105 10.889393 31 6 0 -0.219999 8.952801 14.357648 32 1 0 4.145276 5.699412 0.373728 33 1 0 5.983169 8.833363 2.414306 34 1 0 0.855982 6.507969 4.712343 35 1 0 -0.443601 10.491708 4.629373 36 1 0 3.764636 8.310655 6.711795 37 1 0 0.507926 4.673848 9.356460 38 1 0 0.300646 5.402582 11.506629 39 1 0 -0.386344 6.377463 13.651127 40 1 0 0.830784 10.269909 12.278305 41 1 0 1.509792 9.282266 10.112448 42 1 0 5.360161 8.120820 4.807217 43 1 0 5.603744 6.364767 4.909711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227672 0.000000 3 F 5.951028 5.303501 0.000000 4 O 2.854398 4.920994 4.232128 0.000000 5 H 3.745858 5.079527 4.342984 0.978013 0.000000 6 N 7.611296 6.971074 4.047194 4.816596 4.108306 7 N 5.598007 5.957608 4.026895 2.744842 1.927637 8 N 5.648654 6.166622 2.987126 2.949634 2.510066 9 N 2.566249 5.587208 5.273877 4.211307 5.162873 10 N 9.354128 11.584491 12.169132 11.763939 12.726695 11 C 6.849989 6.457123 4.487985 4.014706 3.157017 12 C 6.914293 6.767077 3.022283 4.248999 3.759358 13 C 4.686050 6.135925 2.786077 2.416389 2.488815 14 C 3.358902 4.913398 2.985874 1.375246 1.905523 15 C 3.723157 3.689942 2.415297 2.490114 2.933929 16 C 3.611885 2.338421 3.611395 2.802522 3.143465 17 C 4.722212 1.343193 3.999811 4.126959 4.357740 18 C 5.639414 2.402988 3.561415 5.045468 5.311334 19 C 5.840353 3.592146 2.339940 4.874429 5.120106 20 C 5.123874 4.060813 1.350449 3.804034 4.058799 21 C 2.868291 4.871587 3.227215 2.398735 3.203644 22 C 1.742240 5.012969 4.640947 2.912959 3.868785 23 C 1.714210 6.003879 7.032112 4.523110 5.440843 24 C 2.542488 6.113580 6.600239 4.952434 5.915375 25 C 3.988996 7.097750 7.632475 6.409294 7.373629 26 C 4.704900 8.064028 8.980472 7.375078 8.331330 27 C 6.080142 9.111384 10.011916 8.709531 9.670611 28 C 6.765981 9.305366 9.877791 9.180390 10.144191 29 C 6.299488 8.492873 8.676444 8.434120 9.383838 30 C 4.982982 7.359922 7.470806 7.048873 7.997831 31 C 8.196769 10.547804 11.128505 10.608480 11.571705 32 H 7.363147 6.710967 5.452806 4.593629 3.651211 33 H 7.417573 7.262877 2.766923 4.940249 4.603669 34 H 3.020744 2.591229 4.492616 2.425444 2.778146 35 H 6.282861 2.661217 4.490347 6.025960 6.335513 36 H 3.733079 5.617403 2.999042 3.325889 4.055283 37 H 2.445813 6.604703 8.071166 5.293666 6.157290 38 H 4.432168 8.173661 9.337293 7.230751 8.160541 39 H 6.776734 9.925413 11.033311 9.501225 10.452846 40 H 7.123165 8.896620 8.801312 9.049874 9.978460 41 H 4.920419 6.861156 6.532674 6.602171 7.519121 42 H 5.270182 6.508280 2.254870 3.352177 3.524768 43 H 4.698173 6.962347 3.828435 2.595861 2.698609 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173682 6.618681 6.149697 0.000000 10 N 15.666607 14.235627 13.682880 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805407 15.401118 12 C 1.323149 2.200119 1.340192 7.188630 14.596826 13 C 3.609627 2.432544 1.452941 4.917424 12.381514 14 C 4.478435 2.869699 2.437499 3.778672 11.382384 15 C 4.911438 3.727310 3.281426 3.578191 10.927088 16 C 5.527397 4.202506 4.193527 3.978680 11.037028 17 C 6.102179 5.145394 5.122108 4.764420 11.227011 18 C 6.364750 5.814755 5.491858 5.028402 11.068605 19 C 5.632818 5.336973 4.737353 4.990443 11.295182 20 C 4.746534 4.253733 3.529220 4.469509 11.371375 21 C 5.770703 4.327776 3.756945 2.409087 9.955450 22 C 7.078476 5.392357 5.045571 1.301664 8.877457 23 C 9.190206 7.256631 7.183302 2.307281 7.767154 24 C 9.293515 7.566177 7.257040 1.377053 6.865391 25 C 10.618762 8.979327 8.586961 2.459685 5.389610 26 C 11.799544 10.040437 9.745696 3.737185 4.831680 27 C 13.031835 11.342219 10.983290 4.876910 3.509229 28 C 13.201991 11.689289 11.194502 5.074799 2.595171 29 C 12.166720 10.801083 10.209801 4.230073 3.509819 30 C 10.841244 9.427649 8.869357 2.846575 4.832466 31 C 14.559400 13.095130 12.565316 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147458 33 H 2.151080 3.228110 2.128638 7.336174 14.520396 34 H 5.849539 4.196421 4.458599 4.075323 11.137886 35 H 7.394073 6.894882 6.575838 5.477504 10.799705 36 H 6.018225 4.873844 4.030770 2.576102 9.735293 37 H 10.051915 8.035397 8.076358 3.350222 7.729824 38 H 11.846300 9.955931 9.788969 4.091126 5.632960 39 H 13.943069 12.180162 11.882054 5.839033 3.491918 40 H 12.479768 11.274111 10.588519 4.862919 3.493085 41 H 10.062871 8.801985 8.150186 2.480892 5.648367 42 H 3.934184 3.308007 2.069212 4.966772 12.171051 43 H 4.155928 2.792378 2.085200 5.148964 12.511039 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481025 2.536758 0.000000 14 C 4.054582 3.612722 1.517836 0.000000 15 C 4.646109 4.114620 2.695598 1.577167 0.000000 16 C 5.023512 5.028225 3.891140 2.589681 1.476578 17 C 5.729994 5.714333 4.985025 3.826622 2.448592 18 C 6.295000 5.848214 5.306488 4.375990 2.812398 19 C 5.793010 4.946020 4.520627 3.905248 2.441829 20 C 4.866032 3.897377 3.187854 2.689578 1.467408 21 C 5.470627 4.786133 2.599127 1.467243 1.586394 22 C 6.606546 6.172177 3.887690 2.619524 2.679760 23 C 8.505427 8.404820 6.089217 4.792683 4.887779 24 C 8.791914 8.376184 6.050640 4.834763 4.713250 25 C 10.189398 9.647176 7.336208 6.189877 5.938332 26 C 11.280073 10.865405 8.500003 7.333260 7.179544 27 C 12.569761 12.058173 9.710935 8.584688 8.345146 28 C 12.873109 12.166524 9.906576 8.852499 8.463566 29 C 11.938615 11.099677 8.935302 7.939735 7.448352 30 C 10.575436 9.796399 7.606620 6.570272 6.119213 31 C 14.268205 13.502977 11.268606 10.247575 9.817606 32 H 1.080240 3.137376 4.463147 4.870842 5.412779 33 H 3.151286 1.079552 2.875821 4.062054 4.425378 34 H 5.110863 5.455521 4.160088 2.758310 2.217692 35 H 7.347078 6.895461 6.352689 5.385857 3.812641 36 H 5.942567 4.881525 2.756786 2.175436 2.211869 37 H 9.280290 9.329285 7.031051 5.733538 5.866028 38 H 11.216827 10.978836 8.584282 7.387199 7.378837 39 H 13.423974 12.994261 10.615636 9.476134 9.294983 40 H 12.359816 11.379313 9.330306 8.420087 7.827154 41 H 9.896463 8.990628 6.912648 5.949627 5.389613 42 H 4.146552 2.666688 1.086080 2.177712 2.915328 43 H 3.904365 3.175853 1.092818 2.119625 3.566951 16 17 18 19 20 16 C 0.000000 17 C 1.346992 0.000000 18 C 2.412441 1.446279 0.000000 19 C 2.783451 2.388952 1.353513 0.000000 20 C 2.439584 2.728002 2.346454 1.338812 0.000000 21 C 2.639113 3.741083 4.073757 3.658341 2.644544 22 C 3.098237 4.146132 4.664290 4.598891 3.857681 23 C 4.748982 5.607430 6.339012 6.638821 6.124105 24 C 4.809764 5.543459 5.970019 6.148279 5.720245 25 C 6.041477 6.588757 6.822933 7.024709 6.759747 26 C 7.159079 7.707316 8.050796 8.348223 8.088528 27 C 8.344849 8.780614 8.989549 9.289134 9.132442 28 C 8.572180 8.888441 8.870350 9.091350 9.043706 29 C 7.673834 7.948276 7.781404 7.900412 7.884859 30 C 6.367265 6.747480 6.681120 6.777091 6.655250 31 C 9.927139 10.166401 10.062749 10.287626 10.315230 32 H 5.548456 6.176957 6.868113 6.524743 5.706259 33 H 5.513242 6.114172 6.002724 4.920101 3.921076 34 H 1.082050 2.112227 3.396747 3.865419 3.430125 35 H 3.309939 2.181278 1.088777 2.160784 3.326652 36 H 3.477919 4.394919 4.392582 3.714896 2.709147 37 H 5.579777 6.383569 7.202142 7.607318 7.135662 38 H 7.262912 7.902116 8.425103 8.775503 8.434715 39 H 9.230579 9.676645 9.956417 10.306267 10.140998 40 H 8.131038 8.300730 7.946916 7.990735 8.072786 41 H 5.774511 6.114169 5.892938 5.864593 5.764163 42 H 4.309030 5.251019 5.278470 4.281193 2.974662 43 H 4.676385 5.872931 6.294067 5.558640 4.224245 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093775 4.721088 3.028426 2.508350 1.400610 27 C 7.279627 5.973847 4.409672 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950452 3.765420 2.422056 30 C 5.133137 4.137118 3.768405 2.486306 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229659 32 H 6.295729 7.319566 9.048619 9.454148 10.879514 33 H 5.003258 6.456413 8.792707 8.603437 9.779717 34 H 2.953775 3.063595 4.300280 4.664213 5.988462 35 H 4.922204 5.323795 6.752751 6.298403 6.962139 36 H 1.085130 2.130200 4.480235 3.913997 4.953057 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288258 4.840342 2.737469 2.738096 2.162736 39 H 8.220316 6.865146 5.070783 4.653168 3.404471 40 H 6.953865 6.157732 5.889772 4.632817 3.404746 41 H 4.484835 3.744486 4.035275 2.679132 2.147664 42 H 2.758841 4.154223 6.486008 6.219153 7.372818 43 H 3.082744 4.119785 6.095433 6.159411 7.451179 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454172 3.720412 32 H 11.913061 13.228275 13.598824 12.713575 11.341186 33 H 11.051055 12.175664 12.169963 11.034695 9.786598 34 H 6.961559 8.220338 8.621871 7.868459 6.543204 35 H 8.143640 8.961569 8.749800 7.670183 6.702846 36 H 6.254992 7.325196 7.327615 6.258524 4.970866 37 H 2.922595 4.252579 5.282393 5.303586 4.304205 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407859 3.872069 40 H 3.872480 3.408022 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613332 9.735857 9.783569 8.717109 7.449059 43 H 8.517888 9.746538 10.031469 9.150073 7.832225 31 32 33 34 35 31 C 0.000000 32 H 15.006339 0.000000 33 H 13.458714 4.166948 0.000000 34 H 10.008339 5.504253 6.080829 0.000000 35 H 9.851781 7.882538 6.997142 4.191179 0.000000 36 H 8.645735 6.865462 4.864517 3.963301 5.177136 37 H 6.622024 9.745336 9.771046 5.005293 7.556339 38 H 4.582951 11.781799 11.257516 6.905983 8.587769 39 H 2.675669 14.045806 13.147938 9.025645 9.915763 40 H 2.676301 13.175517 11.220927 8.449651 7.757539 41 H 4.595917 10.706320 8.914819 6.106171 5.944965 42 H 11.092390 5.195670 2.573301 4.785177 6.271873 43 H 11.396378 4.810922 3.530577 4.754020 7.326706 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591399 2.279747 0.000000 39 H 8.313976 4.705974 2.453818 0.000000 40 H 6.590311 6.321180 4.956552 4.303159 0.000000 41 H 4.194376 4.776272 4.296246 4.955347 2.475364 42 H 2.491817 7.491422 8.824377 10.690012 8.997277 43 H 3.227431 6.971380 8.518684 10.596871 9.608718 41 42 43 41 H 0.000000 42 H 6.657310 0.000000 43 H 7.234689 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258405 0.0643661 0.0619600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8514962779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8173489074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000002 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2471 1744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3340 2664. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001244 -0.000000325 -0.000000196 2 9 -0.000000243 -0.000001674 0.000000009 3 9 -0.000000817 0.000001166 0.000000041 4 8 0.000001071 0.000000823 -0.000000028 5 1 0.000001282 0.000000842 -0.000000160 6 7 -0.000000113 0.000002008 0.000000313 7 7 0.000001460 0.000000937 -0.000000280 8 7 0.000000076 0.000002133 0.000000155 9 7 0.000000126 -0.000000176 0.000000067 10 7 -0.000001035 -0.000001908 0.000000018 11 6 0.000000283 0.000001761 -0.000000243 12 6 0.000000053 0.000002131 -0.000000247 13 6 0.000000149 0.000001710 -0.000000008 14 6 0.000000328 0.000000582 -0.000000027 15 6 -0.000000233 0.000000287 -0.000000211 16 6 0.000000094 -0.000000588 0.000000142 17 6 -0.000000502 -0.000000697 0.000000107 18 6 -0.000001192 -0.000001082 0.000000101 19 6 -0.000001766 0.000000212 0.000000039 20 6 -0.000001315 0.000000125 0.000000423 21 6 0.000000005 0.000000541 -0.000000116 22 6 0.000000494 0.000000054 0.000000125 23 6 0.000001257 -0.000000797 -0.000000146 24 6 0.000000498 -0.000000461 -0.000000097 25 6 0.000000154 -0.000000884 -0.000000001 26 6 0.000000668 -0.000001257 -0.000000049 27 6 0.000000315 -0.000001624 -0.000000042 28 6 -0.000000442 -0.000001366 -0.000000015 29 6 -0.000000854 -0.000001046 -0.000000014 30 6 -0.000000589 -0.000000761 0.000000059 31 6 -0.000000766 -0.000001774 0.000000292 32 1 0.000001070 0.000001440 -0.000000064 33 1 -0.000000760 0.000002374 0.000000085 34 1 0.000000616 -0.000000583 -0.000000034 35 1 -0.000001577 -0.000001391 0.000000073 36 1 -0.000000456 0.000000916 0.000000038 37 1 0.000001602 -0.000001017 -0.000000170 38 1 0.000001237 -0.000001251 -0.000000103 39 1 0.000000675 -0.000001769 -0.000000045 40 1 -0.000001520 -0.000001012 0.000000148 41 1 -0.000000959 -0.000000545 0.000000091 42 1 -0.000000330 0.000001932 0.000000015 43 1 0.000000712 0.000002014 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000102 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 0.00D+00 DEPred=-3.03D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.88455098D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40667 0.59333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98041 -0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 -0.00000 -0.00000 2.77269 R23 2.79033 -0.00000 -0.00000 -0.00000 -0.00000 2.79033 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 -0.00000 0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 -0.00000 0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 -0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 0.00000 1.86623 A3 1.79423 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0.00000 0.02181 D91 0.00898 0.00000 0.00000 -0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D94 -0.00639 -0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 -0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 0.00000 -0.00000 -3.13981 D103 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00441 -0.00000 -0.00000 0.00000 -0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.379440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726236 5.241570 7.313077 2 9 0 -1.081866 8.017181 3.886832 3 9 0 3.941643 9.708345 4.064300 4 8 0 3.113910 5.632918 4.849582 5 1 0 3.282482 5.418427 3.910388 6 7 0 5.207485 7.486097 0.927571 7 7 0 4.350364 6.048713 2.434533 8 7 0 4.957713 7.084147 3.062223 9 7 0 2.066867 7.504844 8.473766 10 7 0 -0.539452 9.410679 15.374399 11 6 0 4.524252 6.338772 1.157628 12 6 0 5.457685 7.928338 2.149270 13 6 0 4.960706 7.154529 4.513456 14 6 0 3.562367 6.916849 5.053810 15 6 0 2.449998 8.030571 4.955208 16 6 0 1.092090 7.559611 4.616735 17 6 0 0.152585 8.435570 4.211252 18 6 0 0.395047 9.854192 4.354237 19 6 0 1.684721 10.264439 4.333334 20 6 0 2.693048 9.394715 4.472173 21 6 0 3.118941 7.538281 6.306805 22 6 0 2.337669 6.872038 7.368980 23 6 0 1.066141 5.465781 8.879129 24 6 0 1.345591 6.720384 9.345924 25 6 0 0.942361 7.281874 10.649960 26 6 0 0.409103 6.470527 11.659445 27 6 0 0.024247 7.012887 12.874894 28 6 0 0.175048 8.386304 13.099524 29 6 0 0.713321 9.206744 12.102122 30 6 0 1.092569 8.653105 10.889389 31 6 0 -0.220011 8.952805 14.357641 32 1 0 4.145266 5.699405 0.373728 33 1 0 5.983118 8.833386 2.414297 34 1 0 0.855986 6.507973 4.712354 35 1 0 -0.443589 10.491715 4.629355 36 1 0 3.764649 8.310645 6.711800 37 1 0 0.507923 4.673848 9.356459 38 1 0 0.300657 5.402579 11.506635 39 1 0 -0.386342 6.377464 13.651128 40 1 0 0.830768 10.269912 12.278296 41 1 0 1.509785 9.282265 10.112443 42 1 0 5.360168 8.120813 4.807214 43 1 0 5.603749 6.364758 4.909701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227677 0.000000 3 F 5.951022 5.303506 0.000000 4 O 2.854400 4.920989 4.232129 0.000000 5 H 3.745861 5.079528 4.342992 0.978013 0.000000 6 N 7.611287 6.971026 4.047198 4.816586 4.108295 7 N 5.598011 5.957614 4.026922 2.744844 1.927636 8 N 5.648654 6.166607 2.987135 2.949631 2.510061 9 N 2.566249 5.587215 5.273860 4.211308 5.162875 10 N 9.354128 11.584482 12.169106 11.763940 12.726696 11 C 6.849985 6.457102 4.488006 4.014700 3.157010 12 C 6.914285 6.767033 3.022276 4.248990 3.759348 13 C 4.686053 6.135919 2.786074 2.416389 2.488810 14 C 3.358902 4.913396 2.985872 1.375245 1.905523 15 C 3.723158 3.689941 2.415295 2.490115 2.933935 16 C 3.611886 2.338421 3.611398 2.802520 3.143471 17 C 4.722216 1.343193 3.999814 4.126956 4.357742 18 C 5.639421 2.402987 3.561416 5.045467 5.311335 19 C 5.840360 3.592149 2.339940 4.874431 5.120112 20 C 5.123873 4.060813 1.350449 3.804034 4.058805 21 C 2.868291 4.871590 3.227204 2.398735 3.203645 22 C 1.742240 5.012975 4.640936 2.912960 3.868787 23 C 1.714210 6.003882 7.032101 4.523112 5.440846 24 C 2.542488 6.113584 6.600223 4.952435 5.915377 25 C 3.988996 7.097751 7.632455 6.409295 7.373631 26 C 4.704900 8.064034 8.980453 7.375080 8.331333 27 C 6.080143 9.111386 10.011896 8.709533 9.670614 28 C 6.765981 9.305362 9.877768 9.180391 10.144193 29 C 6.299488 8.492864 8.676419 8.434121 9.383839 30 C 4.982981 7.359916 7.470783 7.048873 7.997832 31 C 8.196769 10.547797 11.128481 10.608481 11.571706 32 H 7.363144 6.710953 5.452833 4.593624 3.651206 33 H 7.417562 7.262819 2.766890 4.940239 4.603658 34 H 3.020740 2.591228 4.492620 2.425443 2.778154 35 H 6.282875 2.661213 4.490347 6.025961 6.335516 36 H 3.733080 5.617407 2.999024 3.325889 4.055283 37 H 2.445813 6.604704 8.071155 5.293668 6.157293 38 H 4.432169 8.173671 9.337277 7.230753 8.160545 39 H 6.776735 9.925417 11.033291 9.501228 10.452849 40 H 7.123164 8.896607 8.801285 9.049874 9.978461 41 H 4.920418 6.861146 6.532649 6.602170 7.519121 42 H 5.270185 6.508275 2.254860 3.352177 3.524765 43 H 4.698178 6.962342 3.828430 2.595862 2.698602 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173671 6.618687 6.149697 0.000000 10 N 15.666592 14.235633 13.682881 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805405 15.401113 12 C 1.323149 2.200119 1.340192 7.188619 14.596815 13 C 3.609627 2.432543 1.452941 4.917427 12.381520 14 C 4.478426 2.869706 2.437498 3.778672 11.382384 15 C 4.911420 3.727326 3.281425 3.578188 10.927078 16 C 5.527369 4.202519 4.193520 3.978678 11.037016 17 C 6.102137 5.145403 5.122096 4.764425 11.227003 18 C 6.364705 5.814763 5.491846 5.028413 11.068602 19 C 5.632785 5.336988 4.737347 4.990449 11.295174 20 C 4.746516 4.253752 3.529220 4.469504 11.371360 21 C 5.770693 4.327783 3.756944 2.409087 9.955449 22 C 7.078465 5.392363 5.045570 1.301664 8.877457 23 C 9.190195 7.256635 7.183302 2.307281 7.767153 24 C 9.293503 7.566183 7.257040 1.377053 6.865391 25 C 10.618749 8.979333 8.586961 2.459685 5.389610 26 C 11.799533 10.040442 9.745697 3.737184 4.831680 27 C 13.031823 11.342225 10.983291 4.876909 3.509229 28 C 13.201978 11.689295 11.194503 5.074799 2.595171 29 C 12.166705 10.801089 10.209802 4.230073 3.509818 30 C 10.841229 9.427655 8.869357 2.846576 4.832465 31 C 14.559386 13.095137 12.565317 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147453 33 H 2.151080 3.228110 2.128638 7.336158 14.520379 34 H 5.849517 4.196435 4.458595 4.075316 11.137870 35 H 7.394024 6.894889 6.575826 5.477525 10.799712 36 H 6.018219 4.873850 4.030770 2.576103 9.735295 37 H 10.051904 8.035401 8.076359 3.350222 7.729823 38 H 11.846290 9.955935 9.788969 4.091125 5.632961 39 H 13.943058 12.180167 11.882055 5.839032 3.491919 40 H 12.479752 11.274118 10.588520 4.862919 3.493084 41 H 10.062856 8.801991 8.150186 2.480893 5.648366 42 H 3.934184 3.308008 2.069212 4.966775 12.171058 43 H 4.155934 2.792367 2.085200 5.148970 12.511053 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612713 1.517837 0.000000 15 C 4.646109 4.114599 2.695599 1.577170 0.000000 16 C 5.023505 5.028196 3.891137 2.589680 1.476577 17 C 5.729979 5.714293 4.985020 3.826621 2.448591 18 C 6.294984 5.848170 5.306485 4.375991 2.812398 19 C 5.793005 4.945984 4.520627 3.905252 2.441831 20 C 4.866036 3.897353 3.187854 2.689579 1.467408 21 C 5.470625 4.786122 2.599128 1.467242 1.586395 22 C 6.606543 6.172167 3.887692 2.619524 2.679760 23 C 8.505423 8.404811 6.089221 4.792683 4.887777 24 C 8.791911 8.376174 6.050643 4.834763 4.713246 25 C 10.189394 9.647166 7.336212 6.189877 5.938326 26 C 11.280070 10.865396 8.500007 7.333260 7.179539 27 C 12.569757 12.058164 9.710939 8.584688 8.345141 28 C 12.873105 12.166513 9.906582 8.852499 8.463558 29 C 11.938610 11.099666 8.935308 7.939735 7.448343 30 C 10.575432 9.796388 7.606625 6.570272 6.119205 31 C 14.268201 13.502967 11.268613 10.247575 9.817597 32 H 1.080240 3.137377 4.463146 4.870842 5.412784 33 H 3.151287 1.079552 2.875822 4.062041 4.425345 34 H 5.110859 5.455499 4.160087 2.758309 2.217691 35 H 7.347059 6.895416 6.352689 5.385862 3.812644 36 H 5.942567 4.881517 2.756787 2.175435 2.211869 37 H 9.280285 9.329277 7.031055 5.733539 5.866025 38 H 11.216824 10.978828 8.584284 7.387199 7.378834 39 H 13.423970 12.994253 10.615640 9.476134 9.294978 40 H 12.359811 11.379301 9.330313 8.420086 7.827143 41 H 9.896458 8.990615 6.912654 5.949626 5.389602 42 H 4.146553 2.666688 1.086080 2.177712 2.915328 43 H 3.904362 3.175862 1.092818 2.119626 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783454 2.388955 1.353514 0.000000 20 C 2.439584 2.728002 2.346452 1.338813 0.000000 21 C 2.639113 3.741088 4.073766 3.658349 2.644543 22 C 3.098238 4.146139 4.664301 4.598899 3.857679 23 C 4.748979 5.607433 6.339019 6.638826 6.124101 24 C 4.809760 5.543462 5.970027 6.148284 5.720239 25 C 6.041470 6.588757 6.822939 7.024710 6.759738 26 C 7.159074 7.707319 8.050804 8.348226 8.088520 27 C 8.344842 8.780614 8.989555 9.289134 9.132433 28 C 8.572170 8.888436 8.870351 9.091347 9.043694 29 C 7.673821 7.948268 7.781402 7.900405 7.884845 30 C 6.367253 6.747473 6.681120 6.777086 6.655237 31 C 9.927128 10.166394 10.062748 10.287620 10.315216 32 H 5.548455 6.176948 6.868104 6.524745 5.706269 33 H 5.513201 6.114116 6.002662 4.920044 3.921033 34 H 1.082050 2.112227 3.396747 3.865422 3.430126 35 H 3.309940 2.181276 1.088777 2.160784 3.326651 36 H 3.477919 4.394923 4.392591 3.714904 2.709144 37 H 5.579773 6.383570 7.202147 7.607321 7.135657 38 H 7.262911 7.902124 8.425115 8.775509 8.434710 39 H 9.230574 9.676647 9.956425 10.306268 10.140990 40 H 8.131023 8.300718 7.946910 7.990725 8.072769 41 H 5.774497 6.114158 5.892935 5.864586 5.764148 42 H 4.309028 5.251016 5.278468 4.281193 2.974661 43 H 4.676384 5.872928 6.294066 5.558641 4.224245 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721087 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950451 3.765419 2.422056 30 C 5.133137 4.137119 3.768404 2.486306 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229659 32 H 6.295729 7.319565 9.048615 9.454145 10.879511 33 H 5.003241 6.456398 8.792694 8.603422 9.779702 34 H 2.953773 3.063591 4.300273 4.664204 5.988451 35 H 4.922218 5.323814 6.752768 6.298422 6.962156 36 H 1.085130 2.130200 4.480236 3.913998 4.953058 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288257 4.840342 2.737470 2.738096 2.162736 39 H 8.220316 6.865145 5.070784 4.653168 3.404471 40 H 6.953865 6.157733 5.889771 4.632817 3.404746 41 H 4.484835 3.744486 4.035273 2.679132 2.147664 42 H 2.758843 4.154225 6.486012 6.219157 7.372823 43 H 3.082746 4.119790 6.095441 6.159419 7.451189 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913058 13.228272 13.598821 12.713571 11.341183 33 H 11.051041 12.175650 12.169947 11.034677 9.786580 34 H 6.961550 8.220328 8.621857 7.868443 6.543189 35 H 8.143660 8.961586 8.749812 7.670191 6.702857 36 H 6.254992 7.325197 7.327617 6.258528 4.970869 37 H 2.922596 4.252579 5.282392 5.303584 4.304204 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613336 9.735862 9.783575 8.717116 7.449066 43 H 8.517897 9.746548 10.031482 9.150086 7.832237 31 32 33 34 35 31 C 0.000000 32 H 15.006335 0.000000 33 H 13.458698 4.166948 0.000000 34 H 10.008324 5.504255 6.080797 0.000000 35 H 9.851791 7.882524 6.997078 4.191179 0.000000 36 H 8.645738 6.865464 4.864503 3.963298 5.177152 37 H 6.622023 9.745331 9.771035 5.005284 7.556352 38 H 4.582951 11.781796 11.257504 6.905978 8.587792 39 H 2.675669 14.045803 13.147926 9.025636 9.915781 40 H 2.676301 13.175513 11.220908 8.449632 7.757543 41 H 4.595917 10.706316 8.914799 6.106153 5.944972 42 H 11.092397 5.195672 2.573301 4.785176 6.271875 43 H 11.396392 4.810917 3.530593 4.754020 7.326709 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591398 2.279751 0.000000 39 H 8.313976 4.705976 2.453818 0.000000 40 H 6.590315 6.321178 4.956552 4.303159 0.000000 41 H 4.194381 4.776269 4.296246 4.955347 2.475364 42 H 2.491819 7.491427 8.824380 10.690017 8.997285 43 H 3.227433 6.971389 8.518691 10.596882 9.608733 41 42 43 41 H 0.000000 42 H 6.657317 0.000000 43 H 7.234702 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258409 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8520110374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8178636540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000003 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3332 362. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001308 -0.000000284 -0.000000113 2 9 -0.000000251 -0.000001670 0.000000035 3 9 -0.000001072 0.000001163 0.000000053 4 8 0.000001111 0.000000709 -0.000000101 5 1 0.000001216 0.000000770 -0.000000109 6 7 0.000000113 0.000002025 0.000000146 7 7 0.000000644 0.000001345 -0.000000132 8 7 0.000000387 0.000001898 -0.000000079 9 7 0.000000028 -0.000000123 0.000000050 10 7 -0.000000974 -0.000002015 -0.000000011 11 6 0.000000754 0.000001629 -0.000000094 12 6 -0.000000171 0.000002133 -0.000000154 13 6 0.000000134 0.000001688 0.000000152 14 6 0.000000308 0.000000834 -0.000000056 15 6 -0.000000102 0.000000205 0.000000189 16 6 -0.000000006 -0.000000517 -0.000000007 17 6 -0.000000497 -0.000000990 -0.000000026 18 6 -0.000001072 -0.000000619 0.000000101 19 6 -0.000001707 -0.000000423 0.000000148 20 6 -0.000001197 0.000000594 0.000000093 21 6 0.000000030 0.000000577 -0.000000122 22 6 0.000000436 0.000000078 -0.000000079 23 6 0.000001208 -0.000000665 -0.000000081 24 6 0.000000455 -0.000000631 -0.000000012 25 6 0.000000176 -0.000000888 -0.000000015 26 6 0.000000675 -0.000001205 -0.000000137 27 6 0.000000312 -0.000001687 -0.000000076 28 6 -0.000000387 -0.000001487 -0.000000114 29 6 -0.000000825 -0.000000984 -0.000000037 30 6 -0.000000594 -0.000000882 0.000000033 31 6 -0.000000886 -0.000001522 0.000000481 32 1 0.000001047 0.000001455 -0.000000083 33 1 -0.000000719 0.000002306 0.000000058 34 1 0.000000598 -0.000000639 -0.000000067 35 1 -0.000001611 -0.000001381 0.000000194 36 1 -0.000000408 0.000000905 0.000000049 37 1 0.000001650 -0.000001044 -0.000000157 38 1 0.000001221 -0.000001263 -0.000000101 39 1 0.000000665 -0.000001779 -0.000000020 40 1 -0.000001496 -0.000001007 0.000000169 41 1 -0.000000942 -0.000000528 0.000000101 42 1 -0.000000289 0.000001910 0.000000010 43 1 0.000000727 0.000002011 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002306 RMS 0.000000888 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 0.000000049 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 6.37D-12 DEPred=-4.38D-11 R=-1.45D-01 Trust test=-1.45D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.41967047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98041 R22 2.77269 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79033 0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 -0.00000 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-0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.313022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726229 5.241575 7.313075 2 9 0 -1.081875 8.017169 3.886830 3 9 0 3.941627 9.708344 4.064275 4 8 0 3.113911 5.632920 4.849584 5 1 0 3.282479 5.418430 3.910389 6 7 0 5.207517 7.486089 0.927576 7 7 0 4.350358 6.048724 2.434534 8 7 0 4.957717 7.084150 3.062227 9 7 0 2.066861 7.504847 8.473764 10 7 0 -0.539437 9.410675 15.374407 11 6 0 4.524265 6.338775 1.157630 12 6 0 5.457711 7.928331 2.149275 13 6 0 4.960703 7.154535 4.513459 14 6 0 3.562362 6.916853 5.053808 15 6 0 2.449990 8.030569 4.955201 16 6 0 1.092084 7.559606 4.616727 17 6 0 0.152575 8.435561 4.211249 18 6 0 0.395032 9.854184 4.354237 19 6 0 1.684705 10.264432 4.333329 20 6 0 2.693037 9.394713 4.472161 21 6 0 3.118932 7.538287 6.306801 22 6 0 2.337661 6.872043 7.368977 23 6 0 1.066137 5.465785 8.879128 24 6 0 1.345588 6.720386 9.345923 25 6 0 0.942361 7.281876 10.649961 26 6 0 0.409092 6.470530 11.659441 27 6 0 0.024240 7.012888 12.874892 28 6 0 0.175056 8.386303 13.099528 29 6 0 0.713340 9.206742 12.102131 30 6 0 1.092583 8.653103 10.889396 31 6 0 -0.220000 8.952803 14.357648 32 1 0 4.145276 5.699411 0.373728 33 1 0 5.983155 8.833372 2.414305 34 1 0 0.855984 6.507966 4.712343 35 1 0 -0.443603 10.491704 4.629366 36 1 0 3.764636 8.310654 6.711796 37 1 0 0.507922 4.673850 9.356458 38 1 0 0.300634 5.402584 11.506626 39 1 0 -0.386358 6.377467 13.651123 40 1 0 0.830798 10.269907 12.278310 41 1 0 1.509808 9.282263 10.112454 42 1 0 5.360161 8.120822 4.807217 43 1 0 5.603746 6.364768 4.909710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227670 0.000000 3 F 5.951026 5.303502 0.000000 4 O 2.854400 4.920992 4.232128 0.000000 5 H 3.745860 5.079527 4.342985 0.978013 0.000000 6 N 7.611295 6.971060 4.047194 4.816593 4.108304 7 N 5.598009 5.957609 4.026902 2.744843 1.927637 8 N 5.648655 6.166617 2.987128 2.949633 2.510065 9 N 2.566249 5.587216 5.273873 4.211307 5.162874 10 N 9.354129 11.584496 12.169126 11.763940 12.726696 11 C 6.849989 6.457116 4.487990 4.014705 3.157015 12 C 6.914292 6.767065 3.022281 4.248997 3.759356 13 C 4.686052 6.135923 2.786076 2.416389 2.488814 14 C 3.358903 4.913398 2.985873 1.375246 1.905522 15 C 3.723155 3.689942 2.415297 2.490114 2.933930 16 C 3.611883 2.338421 3.611395 2.802521 3.143466 17 C 4.722209 1.343193 3.999812 4.126958 4.357740 18 C 5.639412 2.402988 3.561416 5.045468 5.311334 19 C 5.840351 3.592146 2.339940 4.874428 5.120107 20 C 5.123872 4.060813 1.350449 3.804034 4.058800 21 C 2.868291 4.871588 3.227212 2.398735 3.203644 22 C 1.742240 5.012973 4.640945 2.912959 3.868786 23 C 1.714210 6.003879 7.032109 4.523111 5.440844 24 C 2.542488 6.113585 6.600236 4.952435 5.915376 25 C 3.988996 7.097756 7.632470 6.409295 7.373630 26 C 4.704900 8.064029 8.980468 7.375079 8.331332 27 C 6.080142 9.111385 10.011912 8.709532 9.670612 28 C 6.765981 9.305372 9.877785 9.180390 10.144192 29 C 6.299488 8.492883 8.676438 8.434120 9.383839 30 C 4.982982 7.359933 7.470800 7.048873 7.997831 31 C 8.196770 10.547809 11.128500 10.608481 11.571706 32 H 7.363147 6.710961 5.452811 4.593628 3.651210 33 H 7.417572 7.262862 2.766915 4.940247 4.603667 34 H 3.020741 2.591229 4.492617 2.425444 2.778147 35 H 6.282859 2.661216 4.490348 6.025959 6.335513 36 H 3.733080 5.617405 2.999038 3.325889 4.055283 37 H 2.445813 6.604701 8.071163 5.293667 6.157292 38 H 4.432168 8.173658 9.337290 7.230753 8.160544 39 H 6.776734 9.925411 11.033306 9.501227 10.452847 40 H 7.123165 8.896633 8.801305 9.049874 9.978460 41 H 4.920419 6.861172 6.532668 6.602170 7.519121 42 H 5.270184 6.508278 2.254868 3.352177 3.524767 43 H 4.698177 6.962345 3.828433 2.595862 2.698607 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173679 6.618683 6.149697 0.000000 10 N 15.666603 14.235629 13.682880 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805407 15.401117 12 C 1.323149 2.200119 1.340192 7.188627 14.596823 13 C 3.609627 2.432544 1.452942 4.917424 12.381514 14 C 4.478432 2.869701 2.437499 3.778672 11.382384 15 C 4.911433 3.727315 3.281426 3.578192 10.927087 16 C 5.527389 4.202509 4.193525 3.978684 11.037029 17 C 6.102167 5.145396 5.122105 4.764426 11.227014 18 C 6.364738 5.814757 5.491855 5.028409 11.068608 19 C 5.632809 5.336977 4.737351 4.990446 11.295181 20 C 4.746530 4.253738 3.529220 4.469509 11.371372 21 C 5.770700 4.327778 3.756945 2.409087 9.955450 22 C 7.078473 5.392359 5.045571 1.301664 8.877458 23 C 9.190203 7.256633 7.183303 2.307281 7.767154 24 C 9.293512 7.566180 7.257041 1.377053 6.865391 25 C 10.618759 8.979329 8.586961 2.459685 5.389611 26 C 11.799542 10.040439 9.745698 3.737185 4.831680 27 C 13.031832 11.342222 10.983291 4.876910 3.509229 28 C 13.201987 11.689291 11.194502 5.074799 2.595171 29 C 12.166715 10.801084 10.209799 4.230072 3.509819 30 C 10.841239 9.427650 8.869355 2.846574 4.832466 31 C 14.559397 13.095133 12.565316 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555115 16.147458 33 H 2.151080 3.228110 2.128638 7.336170 14.520391 34 H 5.849533 4.196424 4.458597 4.075326 11.137887 35 H 7.394060 6.894884 6.575835 5.477512 10.799709 36 H 6.018223 4.873845 4.030770 2.576101 9.735293 37 H 10.051912 8.035399 8.076359 3.350222 7.729825 38 H 11.846299 9.955934 9.788972 4.091127 5.632961 39 H 13.943067 12.180165 11.882056 5.839033 3.491919 40 H 12.479762 11.274112 10.588517 4.862918 3.493085 41 H 10.062866 8.801986 8.150183 2.480890 5.648367 42 H 3.934184 3.308008 2.069212 4.966772 12.171051 43 H 4.155930 2.792376 2.085200 5.148963 12.511041 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481025 2.536758 0.000000 14 C 4.054582 3.612720 1.517836 0.000000 15 C 4.646109 4.114615 2.695598 1.577168 0.000000 16 C 5.023509 5.028218 3.891139 2.589681 1.476578 17 C 5.729989 5.714323 4.985023 3.826621 2.448592 18 C 6.294995 5.848203 5.306487 4.375990 2.812398 19 C 5.793008 4.946012 4.520627 3.905249 2.441829 20 C 4.866033 3.897371 3.187854 2.689578 1.467409 21 C 5.470627 4.786130 2.599127 1.467243 1.586394 22 C 6.606546 6.172175 3.887690 2.619525 2.679760 23 C 8.505427 8.404818 6.089219 4.792683 4.887778 24 C 8.791914 8.376182 6.050640 4.834763 4.713249 25 C 10.189398 9.647173 7.336208 6.189877 5.938331 26 C 11.280073 10.865404 8.500005 7.333261 7.179542 27 C 12.569761 12.058171 9.710937 8.584689 8.345145 28 C 12.873108 12.166521 9.906576 8.852499 8.463565 29 C 11.938613 11.099673 8.935300 7.939734 7.448352 30 C 10.575435 9.796395 7.606617 6.570271 6.119213 31 C 14.268205 13.502974 11.268607 10.247575 9.817605 32 H 1.080240 3.137377 4.463147 4.870842 5.412780 33 H 3.151286 1.079552 2.875822 4.062051 4.425370 34 H 5.110861 5.455515 4.160088 2.758309 2.217692 35 H 7.347073 6.895450 6.352689 5.385858 3.812642 36 H 5.942567 4.881523 2.756786 2.175435 2.211869 37 H 9.280289 9.329284 7.031053 5.733539 5.866026 38 H 11.216828 10.978836 8.584286 7.387201 7.378835 39 H 13.423974 12.994261 10.615639 9.476136 9.294981 40 H 12.359814 11.379307 9.330303 8.420085 7.827153 41 H 9.896461 8.990622 6.912644 5.949625 5.389613 42 H 4.146553 2.666688 1.086080 2.177711 2.915328 43 H 3.904364 3.175855 1.092818 2.119625 3.566951 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446279 0.000000 19 C 2.783451 2.388952 1.353512 0.000000 20 C 2.439584 2.728002 2.346454 1.338812 0.000000 21 C 2.639113 3.741085 4.073760 3.658342 2.644543 22 C 3.098239 4.146136 4.664293 4.598893 3.857681 23 C 4.748981 5.607430 6.339012 6.638820 6.124103 24 C 4.809766 5.543463 5.970023 6.148281 5.720244 25 C 6.041478 6.588761 6.822937 7.024711 6.759745 26 C 7.159077 7.707316 8.050796 8.348222 8.088526 27 C 8.344847 8.780614 8.989550 9.289133 9.132439 28 C 8.572181 8.888444 8.870354 9.091351 9.043704 29 C 7.673837 7.948283 7.781411 7.900414 7.884857 30 C 6.367269 6.747488 6.681128 6.777094 6.655249 31 C 9.927140 10.166404 10.062752 10.287626 10.315227 32 H 5.548454 6.176953 6.868109 6.524742 5.706261 33 H 5.513232 6.114158 6.002709 4.920087 3.921066 34 H 1.082050 2.112227 3.396747 3.865419 3.430125 35 H 3.309939 2.181278 1.088777 2.160783 3.326652 36 H 3.477919 4.394920 4.392584 3.714898 2.709146 37 H 5.579774 6.383567 7.202140 7.607316 7.135659 38 H 7.262908 7.902114 8.425100 8.775500 8.434713 39 H 9.230577 9.676643 9.956416 10.306264 10.140995 40 H 8.131042 8.300740 7.946926 7.990739 8.072784 41 H 5.774517 6.114180 5.892951 5.864600 5.764163 42 H 4.309029 5.251018 5.278470 4.281193 2.974662 43 H 4.676385 5.872930 6.294067 5.558640 4.224245 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093775 4.721088 3.028426 2.508350 1.400610 27 C 7.279628 5.973847 4.409672 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492801 5.521955 4.950452 3.765420 2.422057 30 C 5.133136 4.137118 3.768405 2.486306 1.400057 31 C 8.829805 7.727400 6.620244 5.705448 4.229660 32 H 6.295729 7.319566 9.048619 9.454148 10.879514 33 H 5.003254 6.456409 8.792704 8.603434 9.779713 34 H 2.953776 3.063596 4.300279 4.664214 5.988464 35 H 4.922206 5.323800 6.752752 6.298409 6.962145 36 H 1.085130 2.130199 4.480235 3.913997 4.953056 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288259 4.840343 2.737469 2.738096 2.162736 39 H 8.220317 6.865146 5.070783 4.653168 3.404471 40 H 6.953863 6.157732 5.889772 4.632817 3.404746 41 H 4.484833 3.744485 4.035275 2.679132 2.147664 42 H 2.758842 4.154223 6.486010 6.219153 7.372818 43 H 3.082745 4.119786 6.095437 6.159413 7.451180 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435220 2.454173 3.720412 32 H 11.913061 13.228275 13.598824 12.713575 11.341186 33 H 11.051052 12.175661 12.169959 11.034688 9.786591 34 H 6.961558 8.220337 8.621872 7.868462 6.543208 35 H 8.143641 8.961570 8.749806 7.670193 6.702857 36 H 6.254993 7.325197 7.327614 6.258522 4.970863 37 H 2.922594 4.252579 5.282393 5.303586 4.304206 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613334 9.735859 9.783569 8.717106 7.449057 43 H 8.517893 9.746542 10.031471 9.150072 7.832223 31 32 33 34 35 31 C 0.000000 32 H 15.006339 0.000000 33 H 13.458709 4.166948 0.000000 34 H 10.008340 5.504252 6.080821 0.000000 35 H 9.851786 7.882533 6.997127 4.191179 0.000000 36 H 8.645735 6.865463 4.864514 3.963301 5.177139 37 H 6.622025 9.745335 9.771044 5.005290 7.556337 38 H 4.582951 11.781799 11.257516 6.905980 8.587767 39 H 2.675670 14.045806 13.147937 9.025642 9.915761 40 H 2.676302 13.175517 11.220918 8.449655 7.757553 41 H 4.595917 10.706320 8.914810 6.106177 5.944982 42 H 11.092390 5.195671 2.573301 4.785177 6.271873 43 H 11.396380 4.810921 3.530581 4.754020 7.326706 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591402 2.279746 0.000000 39 H 8.313978 4.705974 2.453818 0.000000 40 H 6.590307 6.321181 4.956552 4.303159 0.000000 41 H 4.194371 4.776272 4.296246 4.955347 2.475364 42 H 2.491818 7.491424 8.824382 10.690016 8.997273 43 H 3.227432 6.971385 8.518691 10.596877 9.608715 41 42 43 41 H 0.000000 42 H 6.657304 0.000000 43 H 7.234684 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258405 0.0643661 0.0619600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8515287593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8173813889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000007 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2812 1434. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1768 1275. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001292 -0.000000298 -0.000000177 2 9 -0.000000238 -0.000001664 0.000000010 3 9 -0.000001135 0.000001153 0.000000129 4 8 0.000001089 0.000000695 -0.000000085 5 1 0.000001244 0.000000804 -0.000000131 6 7 -0.000000091 0.000002013 -0.000000067 7 7 0.000001331 0.000001380 -0.000000135 8 7 0.000000118 0.000001813 0.000000168 9 7 0.000000082 -0.000000175 -0.000000045 10 7 -0.000001046 -0.000001894 0.000000123 11 6 0.000000473 0.000001657 -0.000000095 12 6 -0.000000179 0.000002009 0.000000043 13 6 0.000000307 0.000001737 -0.000000178 14 6 0.000000356 0.000000643 -0.000000056 15 6 -0.000000328 0.000000456 -0.000000200 16 6 -0.000000005 -0.000000455 0.000000051 17 6 -0.000000422 -0.000000943 0.000000149 18 6 -0.000001418 -0.000001169 0.000000122 19 6 -0.000001396 0.000000268 0.000000059 20 6 -0.000001025 0.000000115 0.000000256 21 6 0.000000041 0.000000531 0.000000060 22 6 0.000000392 0.000000086 0.000000115 23 6 0.000001217 -0.000000787 -0.000000171 24 6 0.000000546 -0.000000463 -0.000000101 25 6 0.000000164 -0.000000849 0.000000008 26 6 0.000000631 -0.000001231 -0.000000006 27 6 0.000000330 -0.000001401 0.000000037 28 6 -0.000000458 -0.000001427 0.000000051 29 6 -0.000000952 -0.000001123 0.000000142 30 6 -0.000000597 -0.000000782 0.000000067 31 6 -0.000000679 -0.000001870 -0.000000070 32 1 0.000001064 0.000001436 -0.000000114 33 1 -0.000000705 0.000002463 0.000000091 34 1 0.000000614 -0.000000576 -0.000000036 35 1 -0.000001642 -0.000001322 0.000000092 36 1 -0.000000416 0.000000912 0.000000032 37 1 0.000001610 -0.000001056 -0.000000147 38 1 0.000001255 -0.000001295 -0.000000107 39 1 0.000000710 -0.000001760 -0.000000076 40 1 -0.000001517 -0.000001036 0.000000132 41 1 -0.000000956 -0.000000539 0.000000078 42 1 -0.000000335 0.000001901 0.000000032 43 1 0.000000672 0.000002044 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002463 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000076 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -5.00D-12 DEPred=-7.31D-12 R= 6.84D-01 Trust test= 6.84D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.05676413D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59883 R7 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98041 -0.00000 0.00000 0.00001 0.00001 2.98043 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79033 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A17 1.90537 0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 -0.00000 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-0.00700 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.726586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726250 5.241561 7.313083 2 9 0 -1.081849 8.017204 3.886840 3 9 0 3.941672 9.708347 4.064341 4 8 0 3.113907 5.632916 4.849578 5 1 0 3.282484 5.418424 3.910385 6 7 0 5.207430 7.486109 0.927562 7 7 0 4.350372 6.048694 2.434529 8 7 0 4.957705 7.084140 3.062216 9 7 0 2.066880 7.504836 8.473771 10 7 0 -0.539488 9.410689 15.374380 11 6 0 4.524229 6.338765 1.157623 12 6 0 5.457641 7.928348 2.149258 13 6 0 4.960712 7.154516 4.513448 14 6 0 3.562374 6.916841 5.053812 15 6 0 2.450011 8.030575 4.955222 16 6 0 1.092101 7.559623 4.616751 17 6 0 0.152603 8.435587 4.211262 18 6 0 0.395072 9.854206 4.354240 19 6 0 1.684749 10.264451 4.333345 20 6 0 2.693069 9.394719 4.472195 21 6 0 3.118959 7.538269 6.306811 22 6 0 2.337685 6.872028 7.368987 23 6 0 1.066152 5.465775 8.879133 24 6 0 1.345601 6.720378 9.345926 25 6 0 0.942363 7.281871 10.649959 26 6 0 0.409125 6.470521 11.659453 27 6 0 0.024259 7.012884 12.874897 28 6 0 0.175032 8.386306 13.099514 29 6 0 0.713286 9.206749 12.102104 30 6 0 1.092543 8.653106 10.889376 31 6 0 -0.220039 8.952810 14.357627 32 1 0 4.145245 5.699394 0.373726 33 1 0 5.983056 8.833408 2.414282 34 1 0 0.855990 6.507987 4.712374 35 1 0 -0.443563 10.491735 4.629346 36 1 0 3.764674 8.310627 6.711807 37 1 0 0.507928 4.673844 9.356461 38 1 0 0.300703 5.402569 11.506652 39 1 0 -0.386315 6.377459 13.651138 40 1 0 0.830711 10.269921 12.278268 41 1 0 1.509745 9.282269 10.112423 42 1 0 5.360181 8.120796 4.807208 43 1 0 5.603753 6.364740 4.909685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227691 0.000000 3 F 5.951016 5.303512 0.000000 4 O 2.854401 4.920982 4.232130 0.000000 5 H 3.745864 5.079530 4.343002 0.978013 0.000000 6 N 7.611273 6.970970 4.047205 4.816572 4.108280 7 N 5.598014 5.957623 4.026957 2.744845 1.927634 8 N 5.648652 6.166590 2.987146 2.949628 2.510053 9 N 2.566249 5.587213 5.273839 4.211308 5.162877 10 N 9.354128 11.584452 12.169075 11.763941 12.726698 11 C 6.849980 6.457081 4.488035 4.014693 3.157000 12 C 6.914274 6.766980 3.022267 4.248979 3.759334 13 C 4.686053 6.135912 2.786071 2.416388 2.488804 14 C 3.358902 4.913393 2.985870 1.375244 1.905523 15 C 3.723162 3.689940 2.415293 2.490117 2.933944 16 C 3.611892 2.338421 3.611401 2.802518 3.143480 17 C 4.722230 1.343193 3.999818 4.126952 4.357747 18 C 5.639439 2.402986 3.561416 5.045464 5.311339 19 C 5.840374 3.592151 2.339940 4.874433 5.120120 20 C 5.123876 4.060813 1.350450 3.804035 4.058813 21 C 2.868290 4.871595 3.227191 2.398734 3.203646 22 C 1.742240 5.012982 4.640923 2.912960 3.868790 23 C 1.714210 6.003889 7.032087 4.523113 5.440849 24 C 2.542488 6.113583 6.600204 4.952436 5.915379 25 C 3.988996 7.097742 7.632431 6.409296 7.373633 26 C 4.704901 8.064040 8.980430 7.375081 8.331336 27 C 6.080143 9.111383 10.011870 8.709534 9.670616 28 C 6.765980 9.305340 9.877739 9.180392 10.144195 29 C 6.299487 8.492826 8.676389 8.434121 9.383840 30 C 4.982981 7.359882 7.470754 7.048873 7.997833 31 C 8.196769 10.547771 11.128451 10.608482 11.571708 32 H 7.363139 6.710941 5.452869 4.593618 3.651199 33 H 7.417547 7.262747 2.766850 4.940225 4.603642 34 H 3.020741 2.591228 4.492625 2.425441 2.778167 35 H 6.282902 2.661209 4.490347 6.025962 6.335521 36 H 3.733078 5.617413 2.999004 3.325888 4.055282 37 H 2.445814 6.604710 8.071143 5.293670 6.157297 38 H 4.432170 8.173695 9.337257 7.230754 8.160548 39 H 6.776735 9.925424 11.033266 9.501230 10.452852 40 H 7.123163 8.896555 8.801253 9.049875 9.978461 41 H 4.920416 6.861096 6.532619 6.602170 7.519121 42 H 5.270185 6.508269 2.254848 3.352176 3.524760 43 H 4.698178 6.962336 3.828424 2.595864 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618695 6.149697 0.000000 10 N 15.666577 14.235641 13.682885 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188607 14.596805 13 C 3.609627 2.432542 1.452941 4.917432 12.381533 14 C 4.478416 2.869714 2.437497 3.778671 11.382384 15 C 4.911400 3.727347 3.281424 3.578181 10.927061 16 C 5.527336 4.202538 4.193513 3.978668 11.036989 17 C 6.102088 5.145416 5.122082 4.764424 11.226977 18 C 6.364652 5.814775 5.491831 5.028421 11.068586 19 C 5.632746 5.337008 4.737340 4.990453 11.295157 20 C 4.746496 4.253777 3.529220 4.469494 11.371338 21 C 5.770681 4.327792 3.756943 2.409087 9.955450 22 C 7.078452 5.392370 5.045569 1.301664 8.877457 23 C 9.190180 7.256639 7.183301 2.307281 7.767152 24 C 9.293488 7.566189 7.257040 1.377053 6.865391 25 C 10.618734 8.979340 8.586962 2.459685 5.389610 26 C 11.799518 10.040447 9.745696 3.737182 4.831681 27 C 13.031808 11.342231 10.983291 4.876908 3.509230 28 C 13.201962 11.689303 11.194506 5.074799 2.595171 29 C 12.166689 10.801098 10.209806 4.230075 3.509818 30 C 10.841213 9.427663 8.869361 2.846578 4.832465 31 C 14.559371 13.095145 12.565320 6.476604 1.159951 32 H 2.151121 2.100237 3.131388 8.555112 16.147447 33 H 2.151080 3.228111 2.128638 7.336139 14.520364 34 H 5.849492 4.196455 4.458592 4.075300 11.137837 35 H 7.393966 6.894901 6.575812 5.477545 10.799704 36 H 6.018211 4.873858 4.030770 2.576106 9.735303 37 H 10.051890 8.035404 8.076358 3.350222 7.729821 38 H 11.846276 9.955938 9.788965 4.091121 5.632962 39 H 13.943044 12.180173 11.882055 5.839031 3.491920 40 H 12.479736 11.274128 10.588527 4.862922 3.493083 41 H 10.062840 8.802001 8.150191 2.480897 5.648366 42 H 3.934186 3.308009 2.069213 4.966781 12.171074 43 H 4.155940 2.792354 2.085199 5.148980 12.511077 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481024 2.536760 0.000000 14 C 4.054580 3.612702 1.517837 0.000000 15 C 4.646111 4.114574 2.695601 1.577173 0.000000 16 C 5.023500 5.028161 3.891134 2.589679 1.476575 17 C 5.729963 5.714243 4.985014 3.826620 2.448590 18 C 6.294967 5.848117 5.306481 4.375993 2.812398 19 C 5.793001 4.945940 4.520627 3.905258 2.441835 20 C 4.866043 3.897324 3.187854 2.689581 1.467406 21 C 5.470624 4.786109 2.599128 1.467241 1.586396 22 C 6.606540 6.172155 3.887694 2.619524 2.679759 23 C 8.505417 8.404799 6.089224 4.792682 4.887775 24 C 8.791906 8.376162 6.050648 4.834762 4.713239 25 C 10.189389 9.647154 7.336219 6.189877 5.938316 26 C 11.280065 10.865384 8.500010 7.333258 7.179533 27 C 12.569752 12.058152 9.710945 8.584687 8.345132 28 C 12.873099 12.166502 9.906592 8.852499 8.463543 29 C 11.938604 11.099655 8.935322 7.939736 7.448324 30 C 10.575426 9.796377 7.606639 6.570273 6.119187 31 C 14.268196 13.502957 11.268624 10.247575 9.817582 32 H 1.080240 3.137377 4.463145 4.870844 5.412793 33 H 3.151287 1.079552 2.875824 4.062025 4.425305 34 H 5.110857 5.455472 4.160086 2.758307 2.217690 35 H 7.347038 6.895360 6.352688 5.385868 3.812647 36 H 5.942568 4.881508 2.756788 2.175434 2.211869 37 H 9.280278 9.329267 7.031058 5.733538 5.866023 38 H 11.216819 10.978815 8.584282 7.387196 7.378833 39 H 13.423965 12.994242 10.615644 9.476133 9.294972 40 H 12.359806 11.379292 9.330332 8.420089 7.827120 41 H 9.896452 8.990605 6.912671 5.949629 5.389579 42 H 4.146555 2.666689 1.086079 2.177712 2.915328 43 H 3.904358 3.175874 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639112 3.741093 4.073777 3.658359 2.644542 22 C 3.098236 4.146146 4.664314 4.598910 3.857677 23 C 4.748977 5.607439 6.339032 6.638835 6.124097 24 C 4.809751 5.543462 5.970035 6.148288 5.720230 25 C 6.041455 6.588749 6.822940 7.024709 6.759724 26 C 7.159068 7.707323 8.050817 8.348231 8.088511 27 C 8.344831 8.780611 8.989561 9.289135 9.132420 28 C 8.572147 8.888417 8.870341 9.091336 9.043674 29 C 7.673790 7.948236 7.781379 7.900385 7.884820 30 C 6.367223 6.747445 6.681100 6.777069 6.655215 31 C 9.927102 10.166372 10.062735 10.287606 10.315196 32 H 5.548459 6.176943 6.868097 6.524751 5.706285 33 H 5.513150 6.114047 6.002585 4.919972 3.920980 34 H 1.082049 2.112227 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477918 4.394929 4.392604 3.714915 2.709143 37 H 5.579770 6.383575 7.202159 7.607330 7.135654 38 H 7.262915 7.902142 8.425139 8.775523 8.434706 39 H 9.230568 9.676652 9.956437 10.306273 10.140980 40 H 8.130983 8.300675 7.946875 7.990695 8.072741 41 H 5.774457 6.114116 5.892901 5.864559 5.764120 42 H 4.309024 5.251011 5.278465 4.281192 2.974660 43 H 4.676383 5.872924 6.294064 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492804 5.521956 4.950449 3.765419 2.422056 30 C 5.133139 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705447 4.229659 32 H 6.295731 7.319564 9.048610 9.454141 10.879506 33 H 5.003220 6.456379 8.792678 8.603405 9.779684 34 H 2.953768 3.063582 4.300262 4.664187 5.988429 35 H 4.922237 5.323838 6.752792 6.298442 6.962169 36 H 1.085130 2.130200 4.480236 3.914000 4.953062 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288253 4.840339 2.737474 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953869 6.157735 5.889768 4.632817 3.404746 41 H 4.484840 3.744488 4.035270 2.679132 2.147664 42 H 2.758844 4.154228 6.486015 6.219163 7.372832 43 H 3.082748 4.119794 6.095448 6.159430 7.451204 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228267 13.598815 12.713565 11.341177 33 H 11.051023 12.175633 12.169931 11.034661 9.786564 34 H 6.961537 8.220309 8.621827 7.868405 6.543152 35 H 8.143687 8.961606 8.749813 7.670176 6.702846 36 H 6.254990 7.325198 7.327623 6.258539 4.970881 37 H 2.922598 4.252580 5.282390 5.303580 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735868 9.783588 8.717134 7.449084 43 H 8.517906 9.746561 10.031503 9.150114 7.832263 31 32 33 34 35 31 C 0.000000 32 H 15.006329 0.000000 33 H 13.458682 4.166949 0.000000 34 H 10.008292 5.504261 6.080757 0.000000 35 H 9.851787 7.882513 6.996999 4.191179 0.000000 36 H 8.645745 6.865468 4.864487 3.963293 5.177175 37 H 6.622020 9.745324 9.771020 5.005274 7.556375 38 H 4.582951 11.781793 11.257485 6.905976 8.587833 39 H 2.675669 14.045799 13.147908 9.025623 9.915809 40 H 2.676301 13.175507 11.220893 8.449588 7.757511 41 H 4.595917 10.706310 8.914783 6.106109 5.944943 42 H 11.092412 5.195673 2.573302 4.785173 6.271876 43 H 11.396415 4.810909 3.530613 4.754020 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591391 2.279760 0.000000 39 H 8.313974 4.705978 2.453819 0.000000 40 H 6.590331 6.321172 4.956552 4.303159 0.000000 41 H 4.194399 4.776264 4.296245 4.955347 2.475364 42 H 2.491821 7.491430 8.824376 10.690020 8.997309 43 H 3.227435 6.971397 8.518690 10.596890 9.608767 41 42 43 41 H 0.000000 42 H 6.657340 0.000000 43 H 7.234733 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258417 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8527181926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185707920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000018 0.000026 -0.000016 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2744 1276. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001384 -0.000000205 -0.000000034 2 9 -0.000000374 -0.000001712 0.000000027 3 9 -0.000001282 0.000001227 0.000000139 4 8 0.000001075 0.000000555 -0.000000110 5 1 0.000001176 0.000000672 -0.000000146 6 7 0.000000071 0.000002176 -0.000000216 7 7 0.000000238 0.000001732 0.000000113 8 7 0.000000584 0.000001466 -0.000000400 9 7 0.000000022 -0.000000159 -0.000000051 10 7 -0.000000984 -0.000002038 0.000000085 11 6 0.000001206 0.000001468 0.000000127 12 6 -0.000000413 0.000002170 0.000000213 13 6 0.000000224 0.000001595 0.000000116 14 6 0.000000496 0.000001366 0.000000021 15 6 -0.000000337 -0.000000120 0.000000387 16 6 0.000000006 -0.000000440 -0.000000118 17 6 -0.000000244 -0.000001035 -0.000000048 18 6 -0.000001238 -0.000000572 0.000000130 19 6 -0.000001617 -0.000000557 0.000000249 20 6 -0.000000929 0.000000748 -0.000000227 21 6 -0.000000007 0.000000543 -0.000000021 22 6 0.000000381 0.000000162 -0.000000199 23 6 0.000001084 -0.000000638 -0.000000029 24 6 0.000000502 -0.000000680 -0.000000014 25 6 0.000000200 -0.000000907 0.000000005 26 6 0.000000638 -0.000001210 -0.000000085 27 6 0.000000347 -0.000001524 -0.000000086 28 6 -0.000000425 -0.000001502 0.000000055 29 6 -0.000000908 -0.000001061 0.000000122 30 6 -0.000000593 -0.000000866 0.000000025 31 6 -0.000000808 -0.000001533 0.000000106 32 1 0.000001032 0.000001470 -0.000000117 33 1 -0.000000722 0.000002322 -0.000000005 34 1 0.000000588 -0.000000635 -0.000000068 35 1 -0.000001601 -0.000001352 0.000000202 36 1 -0.000000366 0.000000908 0.000000022 37 1 0.000001668 -0.000001096 -0.000000132 38 1 0.000001216 -0.000001299 -0.000000121 39 1 0.000000672 -0.000001799 -0.000000052 40 1 -0.000001472 -0.000001025 0.000000141 41 1 -0.000000921 -0.000000517 0.000000090 42 1 -0.000000254 0.000001871 0.000000018 43 1 0.000000687 0.000002033 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002322 RMS 0.000000896 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 0.000000075 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -3.46D-11 DEPred=-4.73D-11 R= 7.31D-01 Trust test= 7.31D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-9.29163426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59201 0.40799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59883 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 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0.02181 D91 0.00899 0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D94 -0.00639 -0.00000 0.00000 -0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 -0.00000 0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000022 0.000004 NO Predicted change in Energy=-2.141320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726234 5.241570 7.313077 2 9 0 -1.081858 8.017180 3.886819 3 9 0 3.941651 9.708349 4.064319 4 8 0 3.113911 5.632919 4.849583 5 1 0 3.282487 5.418425 3.910390 6 7 0 5.207462 7.486104 0.927570 7 7 0 4.350374 6.048704 2.434535 8 7 0 4.957711 7.084146 3.062223 9 7 0 2.066871 7.504841 8.473769 10 7 0 -0.539457 9.410681 15.374397 11 6 0 4.524248 6.338768 1.157630 12 6 0 5.457663 7.928347 2.149268 13 6 0 4.960708 7.154527 4.513456 14 6 0 3.562369 6.916848 5.053812 15 6 0 2.450000 8.030572 4.955212 16 6 0 1.092095 7.559613 4.616734 17 6 0 0.152592 8.435570 4.211244 18 6 0 0.395052 9.854192 4.354227 19 6 0 1.684726 10.264440 4.333332 20 6 0 2.693053 9.394717 4.472179 21 6 0 3.118944 7.538279 6.306807 22 6 0 2.337671 6.872036 7.368982 23 6 0 1.066140 5.465782 8.879130 24 6 0 1.345593 6.720383 9.345925 25 6 0 0.942363 7.281873 10.649962 26 6 0 0.409102 6.470526 11.659446 27 6 0 0.024245 7.012887 12.874894 28 6 0 0.175047 8.386304 13.099524 29 6 0 0.713323 9.206744 12.102123 30 6 0 1.092572 8.653103 10.889391 31 6 0 -0.220014 8.952806 14.357641 32 1 0 4.145267 5.699397 0.373731 33 1 0 5.983084 8.833402 2.414293 34 1 0 0.855989 6.507975 4.712354 35 1 0 -0.443586 10.491715 4.629339 36 1 0 3.764652 8.310643 6.711803 37 1 0 0.507919 4.673849 9.356458 38 1 0 0.300655 5.402579 11.506635 39 1 0 -0.386346 6.377465 13.651128 40 1 0 0.830771 10.269911 12.278297 41 1 0 1.509790 9.282264 10.112446 42 1 0 5.360172 8.120810 4.807215 43 1 0 5.603751 6.364755 4.909699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227680 0.000000 3 F 5.951018 5.303508 0.000000 4 O 2.854401 4.920985 4.232130 0.000000 5 H 3.745862 5.079527 4.342999 0.978013 0.000000 6 N 7.611280 6.970992 4.047201 4.816579 4.108289 7 N 5.598013 5.957614 4.026940 2.744845 1.927636 8 N 5.648654 6.166596 2.987142 2.949630 2.510058 9 N 2.566249 5.587226 5.273851 4.211307 5.162876 10 N 9.354128 11.584494 12.169093 11.763941 12.726697 11 C 6.849983 6.457086 4.488021 4.014697 3.157006 12 C 6.914280 6.767001 3.022271 4.248984 3.759342 13 C 4.686055 6.135915 2.786074 2.416389 2.488808 14 C 3.358903 4.913395 2.985872 1.375245 1.905523 15 C 3.723157 3.689941 2.415295 2.490116 2.933939 16 C 3.611886 2.338421 3.611399 2.802518 3.143474 17 C 4.722219 1.343193 3.999816 4.126953 4.357743 18 C 5.639425 2.402986 3.561416 5.045465 5.311337 19 C 5.840362 3.592149 2.339940 4.874431 5.120116 20 C 5.123872 4.060813 1.350450 3.804035 4.058810 21 C 2.868291 4.871594 3.227198 2.398734 3.203645 22 C 1.742240 5.012983 4.640930 2.912959 3.868788 23 C 1.714210 6.003890 7.032094 4.523113 5.440847 24 C 2.542488 6.113595 6.600215 4.952436 5.915378 25 C 3.988996 7.097764 7.632445 6.409295 7.373632 26 C 4.704901 8.064046 8.980443 7.375080 8.331334 27 C 6.080143 9.111398 10.011885 8.709533 9.670615 28 C 6.765980 9.305375 9.877755 9.180391 10.144194 29 C 6.299488 8.492878 8.676406 8.434120 9.383840 30 C 4.982981 7.359929 7.470770 7.048873 7.997833 31 C 8.196769 10.547810 11.128468 10.608481 11.571708 32 H 7.363141 6.710941 5.452852 4.593622 3.651204 33 H 7.417555 7.262779 2.766869 4.940232 4.603651 34 H 3.020740 2.591228 4.492622 2.425441 2.778157 35 H 6.282881 2.661212 4.490347 6.025960 6.335518 36 H 3.733080 5.617411 2.999014 3.325888 4.055283 37 H 2.445813 6.604711 8.071149 5.293669 6.157295 38 H 4.432169 8.173683 9.337269 7.230754 8.160546 39 H 6.776735 9.925429 11.033280 9.501228 10.452850 40 H 7.123164 8.896621 8.801271 9.049874 9.978462 41 H 4.920418 6.861159 6.532636 6.602169 7.519122 42 H 5.270187 6.508272 2.254856 3.352176 3.524763 43 H 4.698182 6.962338 3.828428 2.595862 2.698597 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173664 6.618691 6.149697 0.000000 10 N 15.666585 14.235637 13.682882 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401112 12 C 1.323149 2.200119 1.340192 7.188612 14.596808 13 C 3.609627 2.432542 1.452941 4.917428 12.381523 14 C 4.478421 2.869710 2.437497 3.778671 11.382384 15 C 4.911409 3.727336 3.281424 3.578188 10.927076 16 C 5.527348 4.202525 4.193514 3.978682 11.037017 17 C 6.102107 5.145406 5.122087 4.764435 11.227010 18 C 6.364677 5.814768 5.491838 5.028424 11.068611 19 C 5.632764 5.336997 4.737344 4.990455 11.295177 20 C 4.746505 4.253764 3.529220 4.469502 11.371356 21 C 5.770686 4.327787 3.756944 2.409087 9.955450 22 C 7.078458 5.392367 5.045570 1.301664 8.877457 23 C 9.190188 7.256638 7.183302 2.307281 7.767153 24 C 9.293496 7.566186 7.257040 1.377053 6.865391 25 C 10.618742 8.979336 8.586961 2.459685 5.389610 26 C 11.799526 10.040445 9.745697 3.737184 4.831680 27 C 13.031816 11.342228 10.983291 4.876909 3.509229 28 C 13.201970 11.689299 11.194503 5.074799 2.595171 29 C 12.166697 10.801093 10.209801 4.230073 3.509818 30 C 10.841221 9.427659 8.869356 2.846576 4.832466 31 C 14.559379 13.095141 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147453 33 H 2.151080 3.228111 2.128638 7.336147 14.520368 34 H 5.849499 4.196440 4.458590 4.075319 11.137870 35 H 7.393993 6.894894 6.575819 5.477541 10.799727 36 H 6.018214 4.873854 4.030771 2.576102 9.735296 37 H 10.051897 8.035403 8.076359 3.350222 7.729823 38 H 11.846284 9.955938 9.788970 4.091125 5.632961 39 H 13.943052 12.180171 11.882056 5.839032 3.491919 40 H 12.479744 11.274123 10.588520 4.862920 3.493084 41 H 10.062847 8.801996 8.150185 2.480893 5.648366 42 H 3.934185 3.308009 2.069213 4.966777 12.171061 43 H 4.155937 2.792361 2.085199 5.148972 12.511058 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612706 1.517837 0.000000 15 C 4.646110 4.114585 2.695600 1.577171 0.000000 16 C 5.023499 5.028175 3.891135 2.589680 1.476576 17 C 5.729967 5.714264 4.985017 3.826620 2.448591 18 C 6.294975 5.848142 5.306483 4.375992 2.812398 19 C 5.793002 4.945961 4.520627 3.905254 2.441833 20 C 4.866039 3.897337 3.187855 2.689580 1.467407 21 C 5.470625 4.786115 2.599129 1.467242 1.586395 22 C 6.606542 6.172160 3.887693 2.619524 2.679760 23 C 8.505421 8.404805 6.089223 4.792683 4.887776 24 C 8.791909 8.376167 6.050645 4.834763 4.713245 25 C 10.189393 9.647159 7.336213 6.189877 5.938325 26 C 11.280068 10.865390 8.500009 7.333260 7.179538 27 C 12.569755 12.058158 9.710942 8.584688 8.345139 28 C 12.873103 12.166506 9.906583 8.852499 8.463556 29 C 11.938609 11.099657 8.935309 7.939734 7.448340 30 C 10.575430 9.796379 7.606626 6.570271 6.119203 31 C 14.268200 13.502960 11.268615 10.247575 9.817595 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151287 1.079552 2.875823 4.062032 4.425323 34 H 5.110853 5.455481 4.160085 2.758308 2.217691 35 H 7.347048 6.895387 6.352689 5.385864 3.812645 36 H 5.942568 4.881512 2.756788 2.175434 2.211868 37 H 9.280282 9.329272 7.031057 5.733539 5.866024 38 H 11.216822 10.978823 8.584286 7.387199 7.378833 39 H 13.423969 12.994248 10.615643 9.476135 9.294977 40 H 12.359810 11.379292 9.330314 8.420086 7.827140 41 H 9.896456 8.990606 6.912654 5.949626 5.389600 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904359 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639114 3.741091 4.073771 3.658352 2.644542 22 C 3.098241 4.146145 4.664308 4.598904 3.857678 23 C 4.748981 5.607439 6.339025 6.638829 6.124099 24 C 4.809763 5.543471 5.970037 6.148288 5.720237 25 C 6.041473 6.588766 6.822950 7.024715 6.759735 26 C 7.159077 7.707328 8.050814 8.348230 8.088518 27 C 8.344844 8.780623 8.989565 9.289138 9.132429 28 C 8.572172 8.888445 8.870361 9.091350 9.043690 29 C 7.673824 7.948277 7.781413 7.900409 7.884840 30 C 6.367256 6.747483 6.681131 6.777091 6.655234 31 C 9.927129 10.166403 10.062758 10.287623 10.315212 32 H 5.548453 6.176941 6.868099 6.524747 5.706276 33 H 5.513172 6.114078 6.002621 4.920007 3.921005 34 H 1.082049 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477920 4.394927 4.392597 3.714908 2.709143 37 H 5.579774 6.383575 7.202152 7.607324 7.135655 38 H 7.262914 7.902132 8.425124 8.775513 8.434708 39 H 9.230576 9.676655 9.956434 10.306272 10.140986 40 H 8.131025 8.300728 7.946921 7.990728 8.072765 41 H 5.774500 6.114168 5.892947 5.864591 5.764144 42 H 4.309026 5.251014 5.278468 4.281194 2.974662 43 H 4.676383 5.872925 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721087 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950451 3.765419 2.422056 30 C 5.133137 4.137118 3.768404 2.486305 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295730 7.319564 9.048613 9.454145 10.879510 33 H 5.003230 6.456388 8.792686 8.603412 9.779691 34 H 2.953773 3.063592 4.300274 4.664206 5.988453 35 H 4.922226 5.323825 6.752777 6.298436 6.962172 36 H 1.085130 2.130200 4.480236 3.913998 4.953058 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288257 4.840342 2.737471 2.738096 2.162736 39 H 8.220316 6.865146 5.070784 4.653168 3.404471 40 H 6.953865 6.157733 5.889770 4.632817 3.404746 41 H 4.484835 3.744486 4.035273 2.679132 2.147664 42 H 2.758844 4.154227 6.486014 6.219159 7.372825 43 H 3.082748 4.119792 6.095445 6.159422 7.451192 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913057 13.228271 13.598820 12.713571 11.341183 33 H 11.051032 12.175640 12.169936 11.034664 9.786567 34 H 6.961552 8.220329 8.621858 7.868444 6.543190 35 H 8.143675 8.961601 8.749828 7.670208 6.702874 36 H 6.254992 7.325197 7.327617 6.258527 4.970869 37 H 2.922596 4.252579 5.282392 5.303584 4.304203 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735865 9.783578 8.717118 7.449068 43 H 8.517902 9.746553 10.031486 9.150090 7.832240 31 32 33 34 35 31 C 0.000000 32 H 15.006335 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008324 5.504252 6.080773 0.000000 35 H 9.851806 7.882518 6.997037 4.191178 0.000000 36 H 8.645738 6.865466 4.864494 3.963298 5.177161 37 H 6.622023 9.745328 9.771027 5.005284 7.556360 38 H 4.582951 11.781795 11.257497 6.905980 8.587806 39 H 2.675670 14.045802 13.147917 9.025637 9.915796 40 H 2.676301 13.175514 11.220894 8.449633 7.757560 41 H 4.595917 10.706317 8.914785 6.106155 5.944990 42 H 11.092400 5.195672 2.573301 4.785174 6.271877 43 H 11.396397 4.810913 3.530604 4.754019 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591398 2.279752 0.000000 39 H 8.313977 4.705976 2.453818 0.000000 40 H 6.590315 6.321177 4.956552 4.303159 0.000000 41 H 4.194380 4.776269 4.296246 4.955347 2.475364 42 H 2.491821 7.491429 8.824382 10.690020 8.997287 43 H 3.227436 6.971394 8.518695 10.596887 9.608737 41 42 43 41 H 0.000000 42 H 6.657318 0.000000 43 H 7.234704 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258410 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8521102162 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8179628283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000009 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3245 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1990 744. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001347 -0.000000254 -0.000000103 2 9 -0.000000146 -0.000001638 0.000000052 3 9 -0.000001238 0.000001137 0.000000157 4 8 0.000001098 0.000000584 -0.000000123 5 1 0.000001211 0.000000802 -0.000000094 6 7 -0.000000112 0.000001977 0.000000080 7 7 0.000000934 0.000001281 -0.000000129 8 7 0.000000281 0.000001707 0.000000156 9 7 0.000000018 -0.000000089 -0.000000027 10 7 -0.000001075 -0.000001891 0.000000183 11 6 0.000000765 0.000001799 -0.000000128 12 6 -0.000000212 0.000002157 -0.000000258 13 6 0.000000353 0.000001710 -0.000000020 14 6 0.000000341 0.000000751 0.000000013 15 6 -0.000000248 0.000000487 -0.000000144 16 6 0.000000036 -0.000000510 0.000000028 17 6 -0.000000694 -0.000000972 0.000000073 18 6 -0.000001272 -0.000001033 0.000000153 19 6 -0.000001251 -0.000000029 0.000000149 20 6 -0.000001140 0.000000379 0.000000033 21 6 0.000000105 0.000000566 0.000000062 22 6 0.000000372 0.000000010 -0.000000047 23 6 0.000001209 -0.000000723 -0.000000132 24 6 0.000000486 -0.000000621 -0.000000036 25 6 0.000000195 -0.000000878 -0.000000019 26 6 0.000000655 -0.000001253 0.000000005 27 6 0.000000385 -0.000001366 0.000000029 28 6 -0.000000497 -0.000001398 0.000000174 29 6 -0.000001015 -0.000001149 0.000000147 30 6 -0.000000627 -0.000000741 0.000000076 31 6 -0.000000627 -0.000001891 -0.000000258 32 1 0.000001054 0.000001457 -0.000000061 33 1 -0.000000722 0.000002417 0.000000091 34 1 0.000000598 -0.000000660 -0.000000021 35 1 -0.000001692 -0.000001311 0.000000093 36 1 -0.000000394 0.000000919 0.000000037 37 1 0.000001640 -0.000001048 -0.000000144 38 1 0.000001303 -0.000001306 -0.000000095 39 1 0.000000754 -0.000001788 -0.000000070 40 1 -0.000001556 -0.000001028 0.000000095 41 1 -0.000000991 -0.000000524 0.000000060 42 1 -0.000000295 0.000001931 0.000000030 43 1 0.000000661 0.000002027 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000894 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 0.000000088 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 7.28D-12 DEPred=-2.14D-11 R=-3.40D-01 Trust test=-3.40D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.88412287D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25508 0.74492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 0.00000 -0.00000 2.77269 R23 2.79032 0.00000 -0.00000 0.00000 0.00000 2.79033 R24 2.77300 -0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 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D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.062150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726252 5.241562 7.313084 2 9 0 -1.081855 8.017206 3.886844 3 9 0 3.941665 9.708346 4.064322 4 8 0 3.113904 5.632917 4.849578 5 1 0 3.282477 5.418424 3.910384 6 7 0 5.207451 7.486102 0.927563 7 7 0 4.350361 6.048702 2.434527 8 7 0 4.957706 7.084139 3.062216 9 7 0 2.066875 7.504838 8.473768 10 7 0 -0.539487 9.410686 15.374382 11 6 0 4.524234 6.338768 1.157622 12 6 0 5.457658 7.928340 2.149261 13 6 0 4.960709 7.154515 4.513449 14 6 0 3.562371 6.916843 5.053810 15 6 0 2.450009 8.030575 4.955219 16 6 0 1.092098 7.559624 4.616747 17 6 0 0.152598 8.435588 4.211264 18 6 0 0.395068 9.854208 4.354249 19 6 0 1.684744 10.264449 4.333348 20 6 0 2.693066 9.394719 4.472188 21 6 0 3.118955 7.538272 6.306809 22 6 0 2.337681 6.872031 7.368984 23 6 0 1.066154 5.465775 8.879134 24 6 0 1.345600 6.720379 9.345926 25 6 0 0.942363 7.281872 10.649959 26 6 0 0.409129 6.470521 11.659454 27 6 0 0.024264 7.012883 12.874899 28 6 0 0.175032 8.386306 13.099514 29 6 0 0.713282 9.206750 12.102103 30 6 0 1.092539 8.653108 10.889374 31 6 0 -0.220038 8.952810 14.357628 32 1 0 4.145246 5.699401 0.373723 33 1 0 5.983084 8.833393 2.414287 34 1 0 0.855988 6.507987 4.712366 35 1 0 -0.443565 10.491736 4.629368 36 1 0 3.764671 8.310630 6.711805 37 1 0 0.507935 4.673842 9.356464 38 1 0 0.300710 5.402569 11.506654 39 1 0 -0.386307 6.377458 13.651141 40 1 0 0.830704 10.269922 12.278266 41 1 0 1.509738 9.282271 10.112421 42 1 0 5.360179 8.120795 4.807209 43 1 0 5.603749 6.364739 4.909687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227693 0.000000 3 F 5.951022 5.303509 0.000000 4 O 2.854400 4.920984 4.232131 0.000000 5 H 3.745862 5.079529 4.343000 0.978013 0.000000 6 N 7.611280 6.970996 4.047201 4.816579 4.108288 7 N 5.598012 5.957618 4.026942 2.744845 1.927635 8 N 5.648652 6.166598 2.987142 2.949629 2.510057 9 N 2.566249 5.587208 5.273850 4.211308 5.162876 10 N 9.354127 11.584449 12.169091 11.763941 12.726697 11 C 6.849983 6.457092 4.488023 4.014697 3.157006 12 C 6.914278 6.767003 3.022270 4.248984 3.759341 13 C 4.686050 6.135915 2.786075 2.416389 2.488807 14 C 3.358901 4.913394 2.985873 1.375245 1.905524 15 C 3.723163 3.689941 2.415295 2.490117 2.933942 16 C 3.611896 2.338421 3.611400 2.802518 3.143477 17 C 4.722232 1.343193 3.999816 4.126953 4.357746 18 C 5.639437 2.402987 3.561416 5.045465 5.311339 19 C 5.840371 3.592149 2.339940 4.874431 5.120117 20 C 5.123878 4.060813 1.350450 3.804035 4.058811 21 C 2.868291 4.871593 3.227199 2.398734 3.203646 22 C 1.742240 5.012978 4.640931 2.912960 3.868789 23 C 1.714210 6.003891 7.032097 4.523112 5.440847 24 C 2.542488 6.113581 6.600215 4.952436 5.915378 25 C 3.988995 7.097739 7.632444 6.409295 7.373632 26 C 4.704900 8.064039 8.980442 7.375080 8.331334 27 C 6.080142 9.111382 10.011883 8.709533 9.670614 28 C 6.765980 9.305336 9.877753 9.180391 10.144193 29 C 6.299487 8.492821 8.676403 8.434121 9.383840 30 C 4.982980 7.359877 7.470768 7.048873 7.997832 31 C 8.196768 10.547767 11.128466 10.608481 11.571707 32 H 7.363143 6.710949 5.452853 4.593622 3.651203 33 H 7.417552 7.262778 2.766866 4.940231 4.603650 34 H 3.020749 2.591228 4.492623 2.425441 2.778160 35 H 6.282894 2.661213 4.490347 6.025960 6.335520 36 H 3.733077 5.617412 2.999016 3.325888 4.055283 37 H 2.445814 6.604714 8.071152 5.293668 6.157295 38 H 4.432169 8.173697 9.337268 7.230753 8.160546 39 H 6.776735 9.925424 11.033279 9.501228 10.452850 40 H 7.123163 8.896548 8.801268 9.049875 9.978461 41 H 4.920416 6.861089 6.532634 6.602170 7.519121 42 H 5.270183 6.508272 2.254857 3.352176 3.524762 43 H 4.698173 6.962338 3.828429 2.595863 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173663 6.618691 6.149698 0.000000 10 N 15.666585 14.235638 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401110 12 C 1.323149 2.200119 1.340192 7.188613 14.596812 13 C 3.609627 2.432542 1.452941 4.917431 12.381532 14 C 4.478421 2.869710 2.437498 3.778672 11.382386 15 C 4.911410 3.727338 3.281425 3.578181 10.927065 16 C 5.527351 4.202528 4.193516 3.978669 11.036993 17 C 6.102110 5.145409 5.122088 4.764419 11.226976 18 C 6.364679 5.814771 5.491840 5.028410 11.068578 19 C 5.632765 5.336999 4.737344 4.990446 11.295155 20 C 4.746506 4.253765 3.529220 4.469497 11.371345 21 C 5.770686 4.327788 3.756944 2.409087 9.955451 22 C 7.078458 5.392367 5.045570 1.301664 8.877458 23 C 9.190187 7.256637 7.183301 2.307281 7.767152 24 C 9.293495 7.566186 7.257041 1.377053 6.865390 25 C 10.618741 8.979336 8.586963 2.459685 5.389610 26 C 11.799524 10.040444 9.745696 3.737182 4.831680 27 C 13.031815 11.342227 10.983291 4.876908 3.509229 28 C 13.201970 11.689299 11.194506 5.074799 2.595171 29 C 12.166698 10.801094 10.209808 4.230075 3.509819 30 C 10.841221 9.427660 8.869362 2.846578 4.832466 31 C 14.559379 13.095141 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147450 33 H 2.151080 3.228110 2.128638 7.336147 14.520374 34 H 5.849502 4.196444 4.458592 4.075305 11.137845 35 H 7.393996 6.894897 6.575820 5.477525 10.799685 36 H 6.018215 4.873854 4.030770 2.576106 9.735304 37 H 10.051897 8.035402 8.076358 3.350222 7.729820 38 H 11.846281 9.955935 9.788964 4.091121 5.632961 39 H 13.943050 12.180170 11.882054 5.839031 3.491918 40 H 12.479745 11.274125 10.588529 4.862922 3.493085 41 H 10.062848 8.801998 8.150194 2.480897 5.648367 42 H 3.934185 3.308009 2.069213 4.966781 12.171073 43 H 4.155937 2.792360 2.085199 5.148978 12.511075 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612706 1.517837 0.000000 15 C 4.646112 4.114585 2.695600 1.577171 0.000000 16 C 5.023503 5.028176 3.891135 2.589679 1.476576 17 C 5.729972 5.714264 4.985017 3.826620 2.448591 18 C 6.294979 5.848142 5.306484 4.375992 2.812398 19 C 5.793005 4.945960 4.520627 3.905255 2.441832 20 C 4.866042 3.897336 3.187855 2.689581 1.467408 21 C 5.470625 4.786114 2.599128 1.467242 1.586395 22 C 6.606542 6.172160 3.887693 2.619524 2.679759 23 C 8.505421 8.404804 6.089221 4.792682 4.887777 24 C 8.791909 8.376167 6.050647 4.834763 4.713241 25 C 10.189392 9.647159 7.336218 6.189877 5.938318 26 C 11.280067 10.865388 8.500007 7.333258 7.179535 27 C 12.569755 12.058157 9.710942 8.584688 8.345134 28 C 12.873102 12.166508 9.906591 8.852500 8.463546 29 C 11.938607 11.099662 8.935322 7.939737 7.448326 30 C 10.575429 9.796384 7.606638 6.570274 6.119189 31 C 14.268198 13.502963 11.268623 10.247576 9.817584 32 H 1.080240 3.137377 4.463145 4.870844 5.412791 33 H 3.151286 1.079551 2.875823 4.062031 4.425322 34 H 5.110858 5.455482 4.160085 2.758307 2.217691 35 H 7.347052 6.895387 6.352689 5.385864 3.812644 36 H 5.942568 4.881512 2.756787 2.175434 2.211868 37 H 9.280282 9.329271 7.031055 5.733538 5.866026 38 H 11.216821 10.978818 8.584278 7.387195 7.378835 39 H 13.423968 12.994245 10.615640 9.476133 9.294974 40 H 12.359808 11.379300 9.330332 8.420090 7.827123 41 H 9.896455 8.990613 6.912672 5.949630 5.389581 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904359 3.175869 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741091 4.073771 3.658353 2.644543 22 C 3.098237 4.146142 4.664306 4.598903 3.857678 23 C 4.748981 5.607440 6.339029 6.638832 6.124101 24 C 4.809754 5.543460 5.970028 6.148283 5.720234 25 C 6.041459 6.588747 6.822933 7.024704 6.759729 26 C 7.159072 7.707323 8.050811 8.348228 8.088516 27 C 8.344835 8.780611 8.989555 9.289131 9.132425 28 C 8.572150 8.888415 8.870333 9.091332 9.043680 29 C 7.673792 7.948233 7.781369 7.900381 7.884826 30 C 6.367226 6.747441 6.681090 6.777064 6.655220 31 C 9.927106 10.166370 10.062726 10.287603 10.315201 32 H 5.548459 6.176948 6.868104 6.524750 5.706279 33 H 5.513171 6.114077 6.002619 4.920004 3.921002 34 H 1.082050 2.112227 3.396747 3.865423 3.430126 35 H 3.309939 2.181276 1.088777 2.160783 3.326651 36 H 3.477919 4.394927 4.392599 3.714911 2.709145 37 H 5.579776 6.383579 7.202158 7.607329 7.135659 38 H 7.262920 7.902143 8.425134 8.775519 8.434710 39 H 9.230573 9.676652 9.956432 10.306270 10.140985 40 H 8.130985 8.300671 7.946864 7.990691 8.072746 41 H 5.774458 6.114111 5.892889 5.864553 5.764125 42 H 4.309026 5.251014 5.278468 4.281194 2.974662 43 H 4.676383 5.872926 6.294066 5.558642 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295731 7.319565 9.048614 9.454144 10.879509 33 H 5.003228 6.456387 8.792684 8.603412 9.779692 34 H 2.953770 3.063587 4.300272 4.664194 5.988437 35 H 4.922226 5.323823 6.752781 6.298426 6.962151 36 H 1.085130 2.130200 4.480235 3.914000 4.953062 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288253 4.840339 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953870 6.157735 5.889768 4.632817 3.404746 41 H 4.484841 3.744488 4.035270 2.679132 2.147664 42 H 2.758844 4.154227 6.486013 6.219161 7.372830 43 H 3.082747 4.119793 6.095442 6.159426 7.451200 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913057 13.228270 13.598817 12.713567 11.341178 33 H 11.051029 12.175639 12.169940 11.034672 9.786574 34 H 6.961546 8.220318 8.621835 7.868412 6.543159 35 H 8.143670 8.961588 8.749793 7.670154 6.702824 36 H 6.254990 7.325198 7.327624 6.258540 4.970882 37 H 2.922598 4.252580 5.282390 5.303580 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735866 9.783587 8.717135 7.449084 43 H 8.517900 9.746556 10.031499 9.150112 7.832261 31 32 33 34 35 31 C 0.000000 32 H 15.006331 0.000000 33 H 13.458691 4.166948 0.000000 34 H 10.008300 5.504258 6.080772 0.000000 35 H 9.851767 7.882523 6.997035 4.191178 0.000000 36 H 8.645746 6.865467 4.864493 3.963296 5.177163 37 H 6.622020 9.745329 9.771025 5.005285 7.556366 38 H 4.582951 11.781796 11.257489 6.905986 8.587819 39 H 2.675669 14.045802 13.147914 9.025632 9.915793 40 H 2.676301 13.175508 11.220905 8.449594 7.757487 41 H 4.595917 10.706311 8.914795 6.106114 5.944919 42 H 11.092411 5.195672 2.573301 4.785174 6.271876 43 H 11.396412 4.810912 3.530604 4.754019 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591390 2.279759 0.000000 39 H 8.313974 4.705978 2.453819 0.000000 40 H 6.590333 6.321172 4.956552 4.303159 0.000000 41 H 4.194401 4.776264 4.296245 4.955347 2.475364 42 H 2.491820 7.491427 8.824372 10.690017 8.997311 43 H 3.227434 6.971390 8.518683 10.596884 9.608766 41 42 43 41 H 0.000000 42 H 6.657342 0.000000 43 H 7.234733 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258415 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8524116034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8182642060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000007 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1768 1275. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001315 -0.000000255 -0.000000158 2 9 -0.000000271 -0.000001683 -0.000000016 3 9 -0.000001067 0.000001124 0.000000078 4 8 0.000001095 0.000000595 -0.000000051 5 1 0.000001205 0.000000839 -0.000000134 6 7 0.000000035 0.000001955 0.000000114 7 7 0.000001104 0.000001305 -0.000000145 8 7 0.000000162 0.000001920 0.000000039 9 7 0.000000076 -0.000000141 0.000000014 10 7 -0.000001011 -0.000001926 0.000000103 11 6 0.000000469 0.000001679 -0.000000213 12 6 -0.000000065 0.000002101 -0.000000003 13 6 0.000000204 0.000001672 -0.000000013 14 6 0.000000468 0.000001072 0.000000010 15 6 -0.000000337 0.000000084 -0.000000175 16 6 0.000000086 -0.000000511 0.000000053 17 6 -0.000000486 -0.000000829 0.000000133 18 6 -0.000001295 -0.000001017 0.000000148 19 6 -0.000001568 0.000000060 0.000000109 20 6 -0.000001058 0.000000279 0.000000240 21 6 -0.000000011 0.000000517 0.000000006 22 6 0.000000424 0.000000051 -0.000000017 23 6 0.000001181 -0.000000760 -0.000000115 24 6 0.000000519 -0.000000530 -0.000000068 25 6 0.000000163 -0.000000899 -0.000000017 26 6 0.000000593 -0.000001238 -0.000000017 27 6 0.000000326 -0.000001525 -0.000000060 28 6 -0.000000446 -0.000001353 0.000000097 29 6 -0.000000890 -0.000001126 0.000000087 30 6 -0.000000569 -0.000000730 0.000000082 31 6 -0.000000737 -0.000001807 0.000000010 32 1 0.000001066 0.000001436 -0.000000093 33 1 -0.000000717 0.000002377 0.000000058 34 1 0.000000606 -0.000000594 -0.000000043 35 1 -0.000001626 -0.000001361 0.000000098 36 1 -0.000000434 0.000000928 0.000000007 37 1 0.000001639 -0.000001052 -0.000000151 38 1 0.000001219 -0.000001272 -0.000000114 39 1 0.000000676 -0.000001779 -0.000000065 40 1 -0.000001478 -0.000001027 0.000000141 41 1 -0.000000935 -0.000000542 0.000000096 42 1 -0.000000301 0.000001921 0.000000022 43 1 0.000000674 0.000002041 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000888 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 0.000000044 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 9.09D-13 DEPred=-4.06D-11 R=-2.24D-02 Trust test=-2.24D-02 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.87297409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76161 0.23839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 0.00000 0.00000 2.98042 R22 2.77269 -0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79033 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 -0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.008895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726246 5.241563 7.313082 2 9 0 -1.081849 8.017195 3.886830 3 9 0 3.941669 9.708348 4.064341 4 8 0 3.113910 5.632916 4.849581 5 1 0 3.282486 5.418423 3.910388 6 7 0 5.207432 7.486112 0.927564 7 7 0 4.350373 6.048697 2.434531 8 7 0 4.957706 7.084142 3.062218 9 7 0 2.066879 7.504837 8.473771 10 7 0 -0.539481 9.410688 15.374384 11 6 0 4.524231 6.338769 1.157625 12 6 0 5.457641 7.928352 2.149261 13 6 0 4.960712 7.154518 4.513450 14 6 0 3.562375 6.916842 5.053813 15 6 0 2.450009 8.030573 4.955220 16 6 0 1.092101 7.559619 4.616745 17 6 0 0.152602 8.435580 4.211254 18 6 0 0.395068 9.854200 4.354234 19 6 0 1.684744 10.264447 4.333341 20 6 0 2.693066 9.394717 4.472192 21 6 0 3.118956 7.538271 6.306811 22 6 0 2.337682 6.872029 7.368986 23 6 0 1.066149 5.465777 8.879133 24 6 0 1.345600 6.720379 9.345927 25 6 0 0.942364 7.281872 10.649961 26 6 0 0.409116 6.470523 11.659450 27 6 0 0.024252 7.012886 12.874896 28 6 0 0.175035 8.386306 13.099517 29 6 0 0.713299 9.206747 12.102111 30 6 0 1.092554 8.653105 10.889381 31 6 0 -0.220033 8.952810 14.357630 32 1 0 4.145248 5.699397 0.373727 33 1 0 5.983055 8.833411 2.414285 34 1 0 0.855991 6.507982 4.712368 35 1 0 -0.443569 10.491728 4.629339 36 1 0 3.764669 8.310631 6.711806 37 1 0 0.507926 4.673845 9.356461 38 1 0 0.300685 5.402573 11.506646 39 1 0 -0.386329 6.377463 13.651134 40 1 0 0.830732 10.269917 12.278278 41 1 0 1.509763 9.282266 10.112431 42 1 0 5.360181 8.120798 4.807211 43 1 0 5.603753 6.364741 4.909687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227689 0.000000 3 F 5.951015 5.303512 0.000000 4 O 2.854401 4.920982 4.232131 0.000000 5 H 3.745863 5.079527 4.343004 0.978013 0.000000 6 N 7.611274 6.970965 4.047203 4.816574 4.108283 7 N 5.598015 5.957616 4.026955 2.744846 1.927636 8 N 5.648653 6.166587 2.987146 2.949628 2.510054 9 N 2.566249 5.587220 5.273839 4.211308 5.162876 10 N 9.354128 11.584467 12.169075 11.763941 12.726697 11 C 6.849980 6.457074 4.488033 4.014694 3.157003 12 C 6.914274 6.766976 3.022266 4.248979 3.759336 13 C 4.686054 6.135911 2.786072 2.416388 2.488805 14 C 3.358902 4.913394 2.985871 1.375245 1.905524 15 C 3.723160 3.689940 2.415294 2.490117 2.933943 16 C 3.611891 2.338421 3.611401 2.802518 3.143477 17 C 4.722228 1.343193 3.999818 4.126952 4.357744 18 C 5.639436 2.402986 3.561416 5.045464 5.311337 19 C 5.840371 3.592151 2.339940 4.874433 5.120119 20 C 5.123874 4.060812 1.350450 3.804035 4.058812 21 C 2.868290 4.871595 3.227191 2.398734 3.203645 22 C 1.742240 5.012984 4.640922 2.912960 3.868789 23 C 1.714210 6.003892 7.032087 4.523113 5.440848 24 C 2.542488 6.113590 6.600203 4.952436 5.915379 25 C 3.988996 7.097751 7.632431 6.409296 7.373633 26 C 4.704901 8.064043 8.980430 7.375081 8.331335 27 C 6.080143 9.111390 10.011870 8.709534 9.670616 28 C 6.765980 9.305353 9.877739 9.180391 10.144194 29 C 6.299487 8.492846 8.676388 8.434121 9.383840 30 C 4.982981 7.359900 7.470754 7.048873 7.997832 31 C 8.196769 10.547785 11.128451 10.608481 11.571708 32 H 7.363140 6.710932 5.452867 4.593620 3.651201 33 H 7.417547 7.262745 2.766850 4.940226 4.603644 34 H 3.020741 2.591228 4.492625 2.425441 2.778163 35 H 6.282897 2.661209 4.490347 6.025961 6.335519 36 H 3.733079 5.617413 2.999002 3.325888 4.055283 37 H 2.445813 6.604713 8.071142 5.293669 6.157296 38 H 4.432170 8.173692 9.337257 7.230754 8.160547 39 H 6.776735 9.925427 11.033266 9.501229 10.452851 40 H 7.123163 8.896579 8.801253 9.049874 9.978461 41 H 4.920417 6.861121 6.532619 6.602169 7.519121 42 H 5.270186 6.508271 2.254850 3.352176 3.524761 43 H 4.698181 6.962335 3.828425 2.595862 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618694 6.149697 0.000000 10 N 15.666576 14.235640 13.682884 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188606 14.596803 13 C 3.609627 2.432542 1.452941 4.917431 12.381531 14 C 4.478416 2.869714 2.437497 3.778671 11.382384 15 C 4.911397 3.727343 3.281422 3.578183 10.927065 16 C 5.527332 4.202532 4.193511 3.978673 11.036997 17 C 6.102082 5.145409 5.122079 4.764429 11.226989 18 C 6.364648 5.814770 5.491830 5.028424 11.068595 19 C 5.632743 5.337004 4.737339 4.990454 11.295163 20 C 4.746493 4.253773 3.529218 4.469496 11.371341 21 C 5.770680 4.327791 3.756943 2.409087 9.955450 22 C 7.078451 5.392370 5.045569 1.301664 8.877457 23 C 9.190181 7.256640 7.183302 2.307281 7.767153 24 C 9.293488 7.566189 7.257040 1.377053 6.865390 25 C 10.618734 8.979339 8.586962 2.459685 5.389610 26 C 11.799518 10.040447 9.745697 3.737183 4.831680 27 C 13.031808 11.342231 10.983291 4.876909 3.509229 28 C 13.201961 11.689302 11.194505 5.074799 2.595171 29 C 12.166688 10.801097 10.209804 4.230074 3.509818 30 C 10.841212 9.427662 8.869359 2.846577 4.832465 31 C 14.559370 13.095144 12.565319 6.476604 1.159951 32 H 2.151121 2.100237 3.131388 8.555112 16.147447 33 H 2.151080 3.228111 2.128638 7.336137 14.520361 34 H 5.849488 4.196449 4.458589 4.075306 11.137847 35 H 7.393961 6.894895 6.575810 5.477547 10.799714 36 H 6.018210 4.873857 4.030770 2.576105 9.735301 37 H 10.051890 8.035404 8.076358 3.350222 7.729821 38 H 11.846277 9.955939 9.788968 4.091123 5.632962 39 H 13.943044 12.180173 11.882056 5.839031 3.491919 40 H 12.479734 11.274126 10.588524 4.862921 3.493084 41 H 10.062838 8.801999 8.150188 2.480896 5.648366 42 H 3.934185 3.308009 2.069213 4.966781 12.171071 43 H 4.155941 2.792354 2.085199 5.148980 12.511075 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536760 0.000000 14 C 4.054580 3.612701 1.517837 0.000000 15 C 4.646108 4.114572 2.695601 1.577173 0.000000 16 C 5.023495 5.028158 3.891134 2.589679 1.476575 17 C 5.729957 5.714240 4.985014 3.826620 2.448590 18 C 6.294962 5.848114 5.306481 4.375993 2.812398 19 C 5.792997 4.945938 4.520627 3.905257 2.441835 20 C 4.866040 3.897321 3.187855 2.689581 1.467407 21 C 5.470623 4.786108 2.599129 1.467241 1.586396 22 C 6.606540 6.172154 3.887695 2.619524 2.679759 23 C 8.505417 8.404799 6.089224 4.792683 4.887775 24 C 8.791906 8.376161 6.050648 4.834763 4.713241 25 C 10.189389 9.647153 7.336218 6.189876 5.938318 26 C 11.280065 10.865384 8.500011 7.333259 7.179534 27 C 12.569752 12.058152 9.710945 8.584688 8.345133 28 C 12.873099 12.166501 9.906591 8.852499 8.463547 29 C 11.938604 11.099653 8.935319 7.939735 7.448329 30 C 10.575426 9.796374 7.606635 6.570272 6.119191 31 C 14.268195 13.502955 11.268623 10.247575 9.817585 32 H 1.080240 3.137377 4.463145 4.870843 5.412789 33 H 3.151287 1.079551 2.875824 4.062024 4.425304 34 H 5.110852 5.455469 4.160085 2.758308 2.217690 35 H 7.347034 6.895358 6.352689 5.385867 3.812646 36 H 5.942567 4.881507 2.756789 2.175434 2.211868 37 H 9.280279 9.329267 7.031059 5.733539 5.866023 38 H 11.216819 10.978816 8.584285 7.387197 7.378832 39 H 13.423966 12.994242 10.615645 9.476134 9.294972 40 H 12.359805 11.379288 9.330327 8.420087 7.827126 41 H 9.896451 8.990601 6.912666 5.949627 5.389586 42 H 4.146555 2.666689 1.086079 2.177712 2.915330 43 H 3.904358 3.175874 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741093 4.073776 3.658358 2.644542 22 C 3.098238 4.146147 4.664314 4.598909 3.857677 23 C 4.748979 5.607440 6.339031 6.638834 6.124097 24 C 4.809755 5.543467 5.970037 6.148288 5.720231 25 C 6.041461 6.588756 6.822945 7.024711 6.759726 26 C 7.159071 7.707326 8.050817 8.348231 8.088512 27 C 8.344835 8.780616 8.989563 9.289135 9.132421 28 C 8.572155 8.888427 8.870349 9.091340 9.043677 29 C 7.673801 7.948251 7.781392 7.900393 7.884825 30 C 6.367235 6.747459 6.681112 6.777077 6.655219 31 C 9.927111 10.166382 10.062743 10.287611 10.315199 32 H 5.548453 6.176935 6.868091 6.524745 5.706280 33 H 5.513148 6.114046 6.002584 4.919972 3.920979 34 H 1.082049 2.112227 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477919 4.394929 4.392603 3.714913 2.709142 37 H 5.579772 6.383577 7.202158 7.607329 7.135653 38 H 7.262914 7.902139 8.425135 8.775519 8.434705 39 H 9.230570 9.676653 9.956437 10.306272 10.140980 40 H 8.130997 8.300694 7.946892 7.990706 8.072747 41 H 5.774472 6.114136 5.892919 5.864570 5.764126 42 H 4.309026 5.251013 5.278467 4.281194 2.974662 43 H 4.676382 5.872924 6.294065 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270243 2.794440 29 C 6.492803 5.521956 4.950450 3.765419 2.422056 30 C 5.133138 4.137119 3.768403 2.486305 1.400057 31 C 8.829805 7.727400 6.620242 5.705447 4.229659 32 H 6.295730 7.319563 9.048610 9.454142 10.879507 33 H 5.003220 6.456379 8.792678 8.603404 9.779683 34 H 2.953770 3.063586 4.300266 4.664193 5.988437 35 H 4.922235 5.323837 6.752790 6.298444 6.962174 36 H 1.085130 2.130200 4.480236 3.913999 4.953061 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840340 2.737473 2.738095 2.162735 39 H 8.220315 6.865145 5.070785 4.653168 3.404471 40 H 6.953868 6.157734 5.889769 4.632817 3.404746 41 H 4.484838 3.744487 4.035271 2.679132 2.147664 42 H 2.758845 4.154229 6.486016 6.219162 7.372831 43 H 3.082750 4.119796 6.095449 6.159430 7.451203 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598815 12.713566 11.341177 33 H 11.051023 12.175632 12.169929 11.034657 9.786560 34 H 6.961541 8.220315 8.621837 7.868417 6.543165 35 H 8.143686 8.961607 8.749821 7.670191 6.702860 36 H 6.254991 7.325198 7.327622 6.258535 4.970877 37 H 2.922598 4.252580 5.282391 5.303581 4.304201 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735869 9.783587 8.717130 7.449079 43 H 8.517908 9.746562 10.031501 9.150109 7.832258 31 32 33 34 35 31 C 0.000000 32 H 15.006329 0.000000 33 H 13.458679 4.166948 0.000000 34 H 10.008302 5.504255 6.080755 0.000000 35 H 9.851796 7.882506 6.996998 4.191179 0.000000 36 H 8.645743 6.865467 4.864486 3.963295 5.177173 37 H 6.622021 9.745325 9.771020 5.005278 7.556373 38 H 4.582951 11.781793 11.257487 6.905977 8.587826 39 H 2.675669 14.045799 13.147909 9.025626 9.915807 40 H 2.676301 13.175507 11.220888 8.449603 7.757532 41 H 4.595917 10.706311 8.914778 6.106125 5.944965 42 H 11.092410 5.195673 2.573302 4.785174 6.271879 43 H 11.396413 4.810909 3.530613 4.754019 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591394 2.279757 0.000000 39 H 8.313976 4.705977 2.453818 0.000000 40 H 6.590325 6.321174 4.956552 4.303159 0.000000 41 H 4.194392 4.776266 4.296245 4.955347 2.475364 42 H 2.491823 7.491431 8.824380 10.690022 8.997303 43 H 3.227438 6.971398 8.518696 10.596893 9.608760 41 42 43 41 H 0.000000 42 H 6.657334 0.000000 43 H 7.234726 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258416 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526939655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185465614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2503 1724. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001361 -0.000000268 -0.000000065 2 9 -0.000000216 -0.000001661 0.000000072 3 9 -0.000001290 0.000001133 0.000000064 4 8 0.000001090 0.000000555 -0.000000134 5 1 0.000001191 0.000000764 -0.000000094 6 7 0.000000131 0.000001975 -0.000000064 7 7 0.000000431 0.000001619 -0.000000035 8 7 0.000000410 0.000001623 -0.000000088 9 7 -0.000000018 -0.000000107 0.000000007 10 7 -0.000000987 -0.000002026 0.000000035 11 6 0.000000946 0.000001629 0.000000001 12 6 -0.000000267 0.000002124 -0.000000028 13 6 0.000000255 0.000001677 0.000000031 14 6 0.000000399 0.000000985 -0.000000066 15 6 -0.000000192 0.000000188 0.000000238 16 6 -0.000000065 -0.000000456 -0.000000106 17 6 -0.000000507 -0.000001106 -0.000000052 18 6 -0.000001230 -0.000000631 0.000000108 19 6 -0.000001493 -0.000000463 0.000000214 20 6 -0.000000974 0.000000736 -0.000000062 21 6 0.000000033 0.000000623 0.000000003 22 6 0.000000359 0.000000075 -0.000000120 23 6 0.000001192 -0.000000652 -0.000000061 24 6 0.000000470 -0.000000659 -0.000000020 25 6 0.000000192 -0.000000878 -0.000000012 26 6 0.000000683 -0.000001210 -0.000000111 27 6 0.000000355 -0.000001655 -0.000000052 28 6 -0.000000408 -0.000001528 -0.000000057 29 6 -0.000000874 -0.000000982 -0.000000042 30 6 -0.000000615 -0.000000881 0.000000019 31 6 -0.000000861 -0.000001512 0.000000363 32 1 0.000001036 0.000001463 -0.000000090 33 1 -0.000000669 0.000002356 0.000000059 34 1 0.000000600 -0.000000678 -0.000000072 35 1 -0.000001639 -0.000001359 0.000000241 36 1 -0.000000366 0.000000905 0.000000047 37 1 0.000001670 -0.000001066 -0.000000145 38 1 0.000001267 -0.000001283 -0.000000087 39 1 0.000000716 -0.000001790 -0.000000022 40 1 -0.000001536 -0.000000999 0.000000142 41 1 -0.000000984 -0.000000521 0.000000092 42 1 -0.000000277 0.000001906 0.000000022 43 1 0.000000678 0.000002036 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000891 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 0.000000086 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -2.32D-11 DEPred=-9.01D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.76173823D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31596 0.68404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 0.00000 2.06513 R21 2.98042 0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 0.00000 -0.00000 2.99785 R26 2.54545 0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 0.00000 0.00000 3.13401 D94 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 0.00000 -0.00700 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 0.00000 -0.00000 0.00000 0.00000 3.12474 D100 -0.01064 -0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 -0.00000 0.00000 0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.615458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726247 5.241564 7.313082 2 9 0 -1.081858 8.017196 3.886842 3 9 0 3.941658 9.708345 4.064317 4 8 0 3.113908 5.632917 4.849580 5 1 0 3.282480 5.418425 3.910385 6 7 0 5.207459 7.486103 0.927565 7 7 0 4.350362 6.048706 2.434529 8 7 0 4.957708 7.084142 3.062218 9 7 0 2.066874 7.504839 8.473768 10 7 0 -0.539478 9.410686 15.374385 11 6 0 4.524238 6.338771 1.157624 12 6 0 5.457665 7.928341 2.149263 13 6 0 4.960709 7.154520 4.513451 14 6 0 3.562371 6.916844 5.053810 15 6 0 2.450006 8.030572 4.955215 16 6 0 1.092097 7.559618 4.616743 17 6 0 0.152594 8.435581 4.211262 18 6 0 0.395061 9.854201 4.354247 19 6 0 1.684736 10.264445 4.333345 20 6 0 2.693061 9.394717 4.472185 21 6 0 3.118952 7.538274 6.306808 22 6 0 2.337678 6.872032 7.368983 23 6 0 1.066150 5.465777 8.879133 24 6 0 1.345598 6.720380 9.345925 25 6 0 0.942363 7.281873 10.649959 26 6 0 0.409118 6.470523 11.659450 27 6 0 0.024255 7.012885 12.874896 28 6 0 0.175036 8.386306 13.099516 29 6 0 0.713297 9.206748 12.102109 30 6 0 1.092552 8.653106 10.889379 31 6 0 -0.220031 8.952810 14.357631 32 1 0 4.145250 5.699404 0.373724 33 1 0 5.983092 8.833393 2.414290 34 1 0 0.855988 6.507981 4.712362 35 1 0 -0.443573 10.491727 4.629365 36 1 0 3.764664 8.310635 6.711803 37 1 0 0.507931 4.673844 9.356462 38 1 0 0.300688 5.402573 11.506646 39 1 0 -0.386324 6.377462 13.651135 40 1 0 0.830729 10.269919 12.278276 41 1 0 1.509758 9.282268 10.112429 42 1 0 5.360177 8.120801 4.807210 43 1 0 5.603750 6.364745 4.909690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227687 0.000000 3 F 5.951021 5.303508 0.000000 4 O 2.854400 4.920986 4.232130 0.000000 5 H 3.745862 5.079528 4.342998 0.978013 0.000000 6 N 7.611282 6.971003 4.047200 4.816581 4.108290 7 N 5.598012 5.957616 4.026936 2.744845 1.927636 8 N 5.648653 6.166600 2.987140 2.949630 2.510058 9 N 2.566249 5.587210 5.273852 4.211308 5.162875 10 N 9.354128 11.584457 12.169093 11.763941 12.726697 11 C 6.849984 6.457093 4.488017 4.014698 3.157007 12 C 6.914280 6.767011 3.022271 4.248986 3.759343 13 C 4.686052 6.135916 2.786075 2.416389 2.488808 14 C 3.358902 4.913395 2.985872 1.375245 1.905523 15 C 3.723161 3.689941 2.415295 2.490116 2.933939 16 C 3.611892 2.338421 3.611399 2.802519 3.143474 17 C 4.722225 1.343193 3.999816 4.126955 4.357744 18 C 5.639431 2.402986 3.561416 5.045466 5.311338 19 C 5.840366 3.592149 2.339940 4.874431 5.120116 20 C 5.123876 4.060813 1.350450 3.804035 4.058809 21 C 2.868291 4.871592 3.227200 2.398734 3.203645 22 C 1.742240 5.012977 4.640931 2.912960 3.868788 23 C 1.714210 6.003886 7.032097 4.523112 5.440846 24 C 2.542488 6.113581 6.600216 4.952436 5.915378 25 C 3.988996 7.097741 7.632446 6.409295 7.373632 26 C 4.704900 8.064034 8.980444 7.375080 8.331334 27 C 6.080142 9.111380 10.011885 8.709533 9.670614 28 C 6.765980 9.305343 9.877755 9.180391 10.144193 29 C 6.299487 8.492835 8.676406 8.434121 9.383839 30 C 4.982981 7.359890 7.470771 7.048873 7.997831 31 C 8.196769 10.547775 11.128468 10.608481 11.571707 32 H 7.363143 6.710948 5.452847 4.593623 3.651204 33 H 7.417555 7.262789 2.766873 4.940233 4.603652 34 H 3.020746 2.591228 4.492622 2.425442 2.778158 35 H 6.282886 2.661212 4.490347 6.025961 6.335518 36 H 3.733078 5.617410 2.999017 3.325888 4.055283 37 H 2.445813 6.604709 8.071151 5.293668 6.157294 38 H 4.432169 8.173684 9.337269 7.230753 8.160546 39 H 6.776735 9.925418 11.033281 9.501228 10.452850 40 H 7.123164 8.896568 8.801271 9.049874 9.978460 41 H 4.920417 6.861109 6.532636 6.602170 7.519120 42 H 5.270184 6.508274 2.254858 3.352176 3.524763 43 H 4.698176 6.962340 3.828429 2.595862 2.698598 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173665 6.618690 6.149698 0.000000 10 N 15.666586 14.235636 13.682885 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401110 12 C 1.323149 2.200119 1.340192 7.188614 14.596812 13 C 3.609627 2.432543 1.452941 4.917430 12.381529 14 C 4.478422 2.869709 2.437498 3.778672 11.382385 15 C 4.911411 3.727333 3.281424 3.578183 10.927069 16 C 5.527354 4.202525 4.193516 3.978672 11.036999 17 C 6.102116 5.145406 5.122090 4.764421 11.226982 18 C 6.364685 5.814768 5.491841 5.028410 11.068582 19 C 5.632770 5.336996 4.737345 4.990446 11.295158 20 C 4.746507 4.253761 3.529220 4.469498 11.371347 21 C 5.770687 4.327786 3.756944 2.409087 9.955451 22 C 7.078460 5.392366 5.045570 1.301664 8.877458 23 C 9.190189 7.256637 7.183302 2.307281 7.767153 24 C 9.293497 7.566185 7.257041 1.377053 6.865391 25 C 10.618743 8.979335 8.586962 2.459685 5.389610 26 C 11.799526 10.040444 9.745697 3.737183 4.831680 27 C 13.031816 11.342227 10.983291 4.876909 3.509229 28 C 13.201971 11.689298 11.194505 5.074799 2.595171 29 C 12.166698 10.801092 10.209805 4.230074 3.509819 30 C 10.841222 9.427658 8.869360 2.846577 4.832466 31 C 14.559380 13.095140 12.565320 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147450 33 H 2.151080 3.228111 2.128638 7.336150 14.520374 34 H 5.849505 4.196440 4.458592 4.075309 11.137853 35 H 7.394002 6.894894 6.575821 5.477524 10.799690 36 H 6.018215 4.873853 4.030770 2.576105 9.735301 37 H 10.051898 8.035402 8.076358 3.350222 7.729821 38 H 11.846284 9.955936 9.788967 4.091123 5.632961 39 H 13.943052 12.180170 11.882055 5.839031 3.491919 40 H 12.479745 11.274122 10.588525 4.862921 3.493085 41 H 10.062849 8.801995 8.150190 2.480895 5.648367 42 H 3.934185 3.308009 2.069213 4.966779 12.171069 43 H 4.155936 2.792362 2.085199 5.148977 12.511069 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612708 1.517837 0.000000 15 C 4.646110 4.114588 2.695600 1.577171 0.000000 16 C 5.023502 5.028181 3.891136 2.589680 1.476576 17 C 5.729972 5.714272 4.985018 3.826620 2.448591 18 C 6.294978 5.848149 5.306484 4.375992 2.812398 19 C 5.793004 4.945967 4.520627 3.905254 2.441832 20 C 4.866038 3.897340 3.187855 2.689580 1.467407 21 C 5.470625 4.786116 2.599128 1.467242 1.586395 22 C 6.606542 6.172162 3.887693 2.619524 2.679759 23 C 8.505421 8.404806 6.089222 4.792683 4.887776 24 C 8.791909 8.376169 6.050646 4.834763 4.713242 25 C 10.189392 9.647161 7.336216 6.189877 5.938320 26 C 11.280068 10.865391 8.500008 7.333259 7.179536 27 C 12.569755 12.058159 9.710943 8.584688 8.345136 28 C 12.873102 12.166509 9.906588 8.852499 8.463550 29 C 11.938607 11.099662 8.935317 7.939736 7.448331 30 C 10.575429 9.796384 7.606634 6.570273 6.119194 31 C 14.268198 13.502963 11.268620 10.247575 9.817588 32 H 1.080240 3.137377 4.463146 4.870843 5.412787 33 H 3.151286 1.079551 2.875823 4.062034 4.425328 34 H 5.110856 5.455486 4.160086 2.758308 2.217691 35 H 7.347052 6.895394 6.352689 5.385864 3.812644 36 H 5.942568 4.881513 2.756788 2.175435 2.211869 37 H 9.280283 9.329273 7.031056 5.733539 5.866025 38 H 11.216822 10.978822 8.584282 7.387197 7.378834 39 H 13.423968 12.994248 10.615642 9.476134 9.294975 40 H 12.359808 11.379298 9.330325 8.420088 7.827129 41 H 9.896454 8.990611 6.912665 5.949628 5.389588 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904360 3.175867 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741089 4.073769 3.658351 2.644543 22 C 3.098237 4.146141 4.664304 4.598901 3.857678 23 C 4.748980 5.607436 6.339023 6.638828 6.124100 24 C 4.809755 5.543459 5.970026 6.148281 5.720234 25 C 6.041462 6.588748 6.822932 7.024704 6.759730 26 C 7.159071 7.707319 8.050805 8.348224 8.088516 27 C 8.344836 8.780609 8.989551 9.289129 9.132426 28 C 8.572156 8.888420 8.870336 9.091334 9.043682 29 C 7.673802 7.948243 7.781378 7.900387 7.884830 30 C 6.367235 6.747451 6.681098 6.777070 6.655224 31 C 9.927112 10.166375 10.062730 10.287606 10.315204 32 H 5.548455 6.176946 6.868102 6.524747 5.706275 33 H 5.513179 6.114088 6.002631 4.920015 3.921011 34 H 1.082050 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477919 4.394925 4.392595 3.714907 2.709144 37 H 5.579774 6.383574 7.202152 7.607324 7.135657 38 H 7.262915 7.902133 8.425123 8.775513 8.434708 39 H 9.230571 9.676647 9.956425 10.306266 10.140984 40 H 8.130998 8.300686 7.946878 7.990700 8.072752 41 H 5.774472 6.114127 5.892904 5.864563 5.764131 42 H 4.309027 5.251015 5.278468 4.281194 2.974662 43 H 4.676383 5.872926 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270243 2.794440 29 C 6.492804 5.521956 4.950450 3.765419 2.422056 30 C 5.133138 4.137119 3.768403 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705448 4.229659 32 H 6.295730 7.319564 9.048614 9.454144 10.879508 33 H 5.003232 6.456390 8.792687 8.603415 9.779694 34 H 2.953771 3.063589 4.300271 4.664197 5.988441 35 H 4.922223 5.323820 6.752774 6.298423 6.962150 36 H 1.085130 2.130200 4.480236 3.913999 4.953061 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288254 4.840340 2.737472 2.738095 2.162735 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953868 6.157734 5.889769 4.632817 3.404746 41 H 4.484838 3.744487 4.035271 2.679132 2.147664 42 H 2.758844 4.154227 6.486013 6.219160 7.372828 43 H 3.082748 4.119793 6.095444 6.159425 7.451198 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913057 13.228270 13.598817 12.713567 11.341179 33 H 11.051033 12.175642 12.169941 11.034672 9.786574 34 H 6.961546 8.220320 8.621842 7.868422 6.543169 35 H 8.143663 8.961583 8.749796 7.670165 6.702834 36 H 6.254991 7.325198 7.327621 6.258535 4.970877 37 H 2.922597 4.252580 5.282391 5.303581 4.304201 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735866 9.783584 8.717128 7.449077 43 H 8.517902 9.746556 10.031495 9.150104 7.832254 31 32 33 34 35 31 C 0.000000 32 H 15.006331 0.000000 33 H 13.458692 4.166948 0.000000 34 H 10.008307 5.504255 6.080779 0.000000 35 H 9.851771 7.882521 6.997046 4.191178 0.000000 36 H 8.645743 6.865465 4.864496 3.963297 5.177159 37 H 6.622021 9.745329 9.771028 5.005284 7.556359 38 H 4.582951 11.781796 11.257494 6.905981 8.587805 39 H 2.675669 14.045802 13.147918 9.025632 9.915784 40 H 2.676301 13.175508 11.220904 8.449608 7.757505 41 H 4.595917 10.706312 8.914794 6.106129 5.944938 42 H 11.092407 5.195672 2.573301 4.785175 6.271876 43 H 11.396407 4.810913 3.530601 4.754019 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591394 2.279756 0.000000 39 H 8.313975 4.705977 2.453818 0.000000 40 H 6.590326 6.321175 4.956552 4.303159 0.000000 41 H 4.194393 4.776266 4.296245 4.955347 2.475364 42 H 2.491821 7.491428 8.824377 10.690019 8.997301 43 H 3.227435 6.971392 8.518689 10.596887 9.608755 41 42 43 41 H 0.000000 42 H 6.657332 0.000000 43 H 7.234722 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258414 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8524069140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8182595171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000002 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2093 266. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2252 2161. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001309 -0.000000237 -0.000000133 2 9 -0.000000245 -0.000001688 0.000000013 3 9 -0.000001228 0.000001138 0.000000196 4 8 0.000001078 0.000000647 -0.000000102 5 1 0.000001226 0.000000790 -0.000000103 6 7 -0.000000139 0.000002120 0.000000004 7 7 0.000001200 0.000001284 -0.000000096 8 7 0.000000264 0.000001790 -0.000000031 9 7 0.000000098 -0.000000140 0.000000006 10 7 -0.000001037 -0.000001909 0.000000136 11 6 0.000000637 0.000001616 -0.000000072 12 6 -0.000000255 0.000002138 0.000000038 13 6 0.000000263 0.000001702 -0.000000075 14 6 0.000000425 0.000000850 0.000000024 15 6 -0.000000340 0.000000390 -0.000000108 16 6 0.000000070 -0.000000531 0.000000063 17 6 -0.000000511 -0.000000877 0.000000082 18 6 -0.000001328 -0.000001067 0.000000060 19 6 -0.000001358 0.000000040 0.000000110 20 6 -0.000001047 0.000000294 0.000000154 21 6 0.000000056 0.000000543 -0.000000007 22 6 0.000000415 0.000000037 -0.000000035 23 6 0.000001184 -0.000000733 -0.000000122 24 6 0.000000485 -0.000000578 -0.000000046 25 6 0.000000183 -0.000000872 -0.000000018 26 6 0.000000617 -0.000001240 -0.000000027 27 6 0.000000323 -0.000001438 -0.000000004 28 6 -0.000000460 -0.000001406 0.000000093 29 6 -0.000000921 -0.000001122 0.000000134 30 6 -0.000000581 -0.000000774 0.000000078 31 6 -0.000000696 -0.000001830 -0.000000083 32 1 0.000001063 0.000001436 -0.000000102 33 1 -0.000000748 0.000002415 0.000000058 34 1 0.000000601 -0.000000617 -0.000000034 35 1 -0.000001662 -0.000001323 0.000000087 36 1 -0.000000419 0.000000904 0.000000024 37 1 0.000001630 -0.000001051 -0.000000152 38 1 0.000001235 -0.000001288 -0.000000114 39 1 0.000000692 -0.000001776 -0.000000077 40 1 -0.000001497 -0.000001033 0.000000130 41 1 -0.000000943 -0.000000534 0.000000087 42 1 -0.000000307 0.000001894 0.000000021 43 1 0.000000670 0.000002034 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000890 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 0.000000084 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.59D-11 DEPred=-2.62D-11 R=-6.09D-01 Trust test=-6.09D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.57793694D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52343 0.47657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00001 2.98043 R22 2.77269 0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 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-0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 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 0.000024 0.000004 NO Predicted change in Energy=-2.476532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726260 5.241556 7.313087 2 9 0 -1.081846 8.017223 3.886850 3 9 0 3.941683 9.708345 4.064345 4 8 0 3.113901 5.632916 4.849575 5 1 0 3.282477 5.418422 3.910382 6 7 0 5.207420 7.486108 0.927558 7 7 0 4.350366 6.048690 2.434525 8 7 0 4.957702 7.084133 3.062212 9 7 0 2.066881 7.504835 8.473770 10 7 0 -0.539507 9.410690 15.374372 11 6 0 4.524220 6.338764 1.157619 12 6 0 5.457633 7.928345 2.149255 13 6 0 4.960712 7.154506 4.513445 14 6 0 3.562375 6.916838 5.053811 15 6 0 2.450016 8.030577 4.955226 16 6 0 1.092105 7.559633 4.616756 17 6 0 0.152609 8.435600 4.211270 18 6 0 0.395085 9.854219 4.354252 19 6 0 1.684763 10.264457 4.333356 20 6 0 2.693080 9.394721 4.472201 21 6 0 3.118966 7.538266 6.306813 22 6 0 2.337689 6.872025 7.368987 23 6 0 1.066160 5.465771 8.879136 24 6 0 1.345604 6.720376 9.345927 25 6 0 0.942363 7.281870 10.649958 26 6 0 0.409146 6.470516 11.659459 27 6 0 0.024276 7.012880 12.874902 28 6 0 0.175022 8.386307 13.099509 29 6 0 0.713256 9.206754 12.102091 30 6 0 1.092518 8.653110 10.889364 31 6 0 -0.220053 8.952812 14.357620 32 1 0 4.145234 5.699394 0.373722 33 1 0 5.983049 8.833404 2.414279 34 1 0 0.855989 6.507997 4.712377 35 1 0 -0.443547 10.491751 4.629363 36 1 0 3.764686 8.310619 6.711809 37 1 0 0.507939 4.673839 9.356466 38 1 0 0.300745 5.402562 11.506667 39 1 0 -0.386281 6.377453 13.651150 40 1 0 0.830661 10.269929 12.278247 41 1 0 1.509704 9.282275 10.112405 42 1 0 5.360188 8.120784 4.807206 43 1 0 5.603750 6.364726 4.909677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227704 0.000000 3 F 5.951019 5.303512 0.000000 4 O 2.854400 4.920981 4.232132 0.000000 5 H 3.745864 5.079531 4.343005 0.978013 0.000000 6 N 7.611272 6.970965 4.047204 4.816571 4.108280 7 N 5.598014 5.957625 4.026961 2.744846 1.927635 8 N 5.648650 6.166589 2.987148 2.949627 2.510052 9 N 2.566249 5.587204 5.273838 4.211308 5.162877 10 N 9.354127 11.584431 12.169074 11.763941 12.726697 11 C 6.849980 6.457081 4.488038 4.014693 3.157001 12 C 6.914271 6.766973 3.022263 4.248977 3.759333 13 C 4.686049 6.135911 2.786073 2.416388 2.488804 14 C 3.358901 4.913393 2.985872 1.375244 1.905524 15 C 3.723166 3.689940 2.415294 2.490118 2.933947 16 C 3.611902 2.338421 3.611402 2.802518 3.143481 17 C 4.722241 1.343193 3.999819 4.126951 4.357748 18 C 5.639449 2.402986 3.561416 5.045464 5.311341 19 C 5.840381 3.592151 2.339940 4.874433 5.120122 20 C 5.123881 4.060813 1.350450 3.804035 4.058815 21 C 2.868290 4.871595 3.227192 2.398734 3.203647 22 C 1.742240 5.012981 4.640923 2.912960 3.868790 23 C 1.714210 6.003895 7.032090 4.523112 5.440848 24 C 2.542488 6.113579 6.600204 4.952436 5.915379 25 C 3.988995 7.097732 7.632431 6.409296 7.373633 26 C 4.704900 8.064045 8.980430 7.375080 8.331335 27 C 6.080142 9.111383 10.011869 8.709533 9.670615 28 C 6.765979 9.305322 9.877737 9.180391 10.144194 29 C 6.299486 8.492794 8.676387 8.434121 9.383840 30 C 4.982980 7.359851 7.470753 7.048873 7.997832 31 C 8.196768 10.547751 11.128449 10.608482 11.571708 32 H 7.363141 6.710944 5.452873 4.593619 3.651200 33 H 7.417542 7.262737 2.766841 4.940223 4.603641 34 H 3.020751 2.591227 4.492626 2.425440 2.778168 35 H 6.282912 2.661210 4.490347 6.025961 6.335523 36 H 3.733076 5.617414 2.999005 3.325888 4.055283 37 H 2.445814 6.604720 8.071145 5.293669 6.157296 38 H 4.432170 8.173715 9.337256 7.230752 8.160547 39 H 6.776735 9.925433 11.033266 9.501228 10.452851 40 H 7.123162 8.896511 8.801251 9.049875 9.978461 41 H 4.920415 6.861051 6.532617 6.602170 7.519121 42 H 5.270182 6.508270 2.254850 3.352176 3.524760 43 H 4.698172 6.962336 3.828426 2.595863 2.698591 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173655 6.618696 6.149698 0.000000 10 N 15.666576 14.235643 13.682889 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188605 14.596806 13 C 3.609627 2.432542 1.452941 4.917435 12.381539 14 C 4.478415 2.869716 2.437497 3.778672 11.382386 15 C 4.911398 3.727350 3.281424 3.578176 10.927056 16 C 5.527332 4.202540 4.193512 3.978662 11.036978 17 C 6.102082 5.145418 5.122081 4.764416 11.226961 18 C 6.364648 5.814779 5.491832 5.028412 11.068569 19 C 5.632743 5.337011 4.737340 4.990447 11.295146 20 C 4.746493 4.253780 3.529220 4.469491 11.371332 21 C 5.770679 4.327793 3.756943 2.409087 9.955452 22 C 7.078450 5.392371 5.045569 1.301664 8.877458 23 C 9.190179 7.256639 7.183300 2.307281 7.767151 24 C 9.293486 7.566190 7.257041 1.377053 6.865390 25 C 10.618732 8.979340 8.586963 2.459685 5.389610 26 C 11.799515 10.040447 9.745694 3.737181 4.831680 27 C 13.031806 11.342231 10.983290 4.876907 3.509229 28 C 13.201960 11.689304 11.194508 5.074799 2.595171 29 C 12.166688 10.801100 10.209811 4.230076 3.509818 30 C 10.841212 9.427666 8.869365 2.846580 4.832466 31 C 14.559370 13.095146 12.565323 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147446 33 H 2.151080 3.228111 2.128638 7.336136 14.520364 34 H 5.849488 4.196456 4.458590 4.075294 11.137826 35 H 7.393962 6.894904 6.575812 5.477534 10.799681 36 H 6.018210 4.873859 4.030770 2.576109 9.735308 37 H 10.051888 8.035404 8.076357 3.350222 7.729818 38 H 11.846272 9.955936 9.788960 4.091119 5.632962 39 H 13.943041 12.180172 11.882052 5.839029 3.491919 40 H 12.479736 11.274132 10.588534 4.862924 3.493084 41 H 10.062839 8.802004 8.150199 2.480901 5.648367 42 H 3.934186 3.308010 2.069213 4.966785 12.171082 43 H 4.155941 2.792352 2.085199 5.148985 12.511088 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054581 3.612699 1.517837 0.000000 15 C 4.646113 4.114570 2.695601 1.577173 0.000000 16 C 5.023501 5.028155 3.891134 2.589679 1.476576 17 C 5.729964 5.714236 4.985014 3.826620 2.448590 18 C 6.294970 5.848111 5.306481 4.375993 2.812398 19 C 5.793003 4.945934 4.520627 3.905258 2.441834 20 C 4.866046 3.897318 3.187855 2.689582 1.467407 21 C 5.470625 4.786106 2.599129 1.467241 1.586395 22 C 6.606540 6.172153 3.887695 2.619524 2.679758 23 C 8.505417 8.404797 6.089222 4.792682 4.887777 24 C 8.791905 8.376160 6.050649 4.834762 4.713237 25 C 10.189389 9.647152 7.336222 6.189877 5.938312 26 C 11.280064 10.865380 8.500008 7.333256 7.179533 27 C 12.569751 12.058149 9.710944 8.584686 8.345130 28 C 12.873099 12.166502 9.906597 8.852500 8.463538 29 C 11.938604 11.099657 8.935332 7.939738 7.448316 30 C 10.575426 9.796378 7.606648 6.570275 6.119178 31 C 14.268195 13.502956 11.268630 10.247576 9.817576 32 H 1.080240 3.137377 4.463145 4.870845 5.412796 33 H 3.151287 1.079551 2.875824 4.062021 4.425297 34 H 5.110857 5.455467 4.160085 2.758306 2.217690 35 H 7.347041 6.895355 6.352689 5.385868 3.812646 36 H 5.942569 4.881506 2.756788 2.175434 2.211868 37 H 9.280278 9.329264 7.031056 5.733538 5.866026 38 H 11.216817 10.978808 8.584274 7.387192 7.378835 39 H 13.423965 12.994237 10.615640 9.476131 9.294972 40 H 12.359806 11.379296 9.330345 8.420092 7.827109 41 H 9.896452 8.990608 6.912685 5.949633 5.389567 42 H 4.146555 2.666689 1.086079 2.177712 2.915329 43 H 3.904356 3.175876 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639112 3.741093 4.073777 3.658359 2.644543 22 C 3.098236 4.146145 4.664313 4.598909 3.857677 23 C 4.748981 5.607445 6.339037 6.638839 6.124100 24 C 4.809748 5.543459 5.970031 6.148285 5.720229 25 C 6.041449 6.588741 6.822932 7.024703 6.759722 26 C 7.159070 7.707327 8.050819 8.348232 8.088512 27 C 8.344830 8.780611 8.989560 9.289133 9.132419 28 C 8.572137 8.888404 8.870327 9.091326 9.043669 29 C 7.673772 7.948211 7.781353 7.900368 7.884812 30 C 6.367206 6.747420 6.681075 6.777052 6.655206 31 C 9.927092 10.166357 10.062718 10.287595 10.315190 32 H 5.548461 6.176946 6.868101 6.524755 5.706288 33 H 5.513141 6.114037 6.002574 4.919962 3.920970 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477919 4.394930 4.392606 3.714916 2.709144 37 H 5.579776 6.383584 7.202167 7.607335 7.135658 38 H 7.262925 7.902157 8.425152 8.775530 8.434709 39 H 9.230572 9.676658 9.956442 10.306276 10.140981 40 H 8.130960 8.300640 7.946838 7.990671 8.072729 41 H 5.774431 6.114079 5.892862 5.864532 5.764107 42 H 4.309025 5.251012 5.278467 4.281194 2.974661 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028429 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492807 5.521957 4.950448 3.765419 2.422056 30 C 5.133142 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295732 7.319564 9.048610 9.454142 10.879506 33 H 5.003216 6.456375 8.792674 8.603401 9.779681 34 H 2.953768 3.063581 4.300266 4.664184 5.988423 35 H 4.922236 5.323836 6.752796 6.298437 6.962158 36 H 1.085130 2.130201 4.480236 3.914001 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288249 4.840336 2.737475 2.738094 2.162735 39 H 8.220312 6.865143 5.070786 4.653168 3.404471 40 H 6.953873 6.157736 5.889766 4.632817 3.404746 41 H 4.484844 3.744490 4.035268 2.679132 2.147664 42 H 2.758845 4.154229 6.486014 6.219165 7.372836 43 H 3.082748 4.119795 6.095445 6.159432 7.451208 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598814 12.713563 11.341175 33 H 11.051017 12.175628 12.169930 11.034663 9.786565 34 H 6.961539 8.220309 8.621818 7.868388 6.543136 35 H 8.143688 8.961602 8.749793 7.670141 6.702813 36 H 6.254988 7.325197 7.327627 6.258548 4.970890 37 H 2.922600 4.252580 5.282388 5.303577 4.304196 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735868 9.783595 8.717147 7.449096 43 H 8.517903 9.746561 10.031511 9.150129 7.832278 31 32 33 34 35 31 C 0.000000 32 H 15.006328 0.000000 33 H 13.458682 4.166948 0.000000 34 H 10.008282 5.504263 6.080749 0.000000 35 H 9.851764 7.882518 6.996988 4.191178 0.000000 36 H 8.645750 6.865469 4.864483 3.963293 5.177175 37 H 6.622018 9.745325 9.771016 5.005280 7.556382 38 H 4.582952 11.781794 11.257476 6.905987 8.587847 39 H 2.675669 14.045800 13.147902 9.025627 9.915814 40 H 2.676301 13.175504 11.220898 8.449566 7.757463 41 H 4.595917 10.706307 8.914787 6.106084 5.944894 42 H 11.092419 5.195673 2.573301 4.785173 6.271878 43 H 11.396425 4.810907 3.530616 4.754019 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591384 2.279765 0.000000 39 H 8.313971 4.705980 2.453819 0.000000 40 H 6.590344 6.321169 4.956552 4.303159 0.000000 41 H 4.194415 4.776260 4.296245 4.955347 2.475365 42 H 2.491822 7.491429 8.824368 10.690017 8.997327 43 H 3.227435 6.971393 8.518679 10.596886 9.608788 41 42 43 41 H 0.000000 42 H 6.657359 0.000000 43 H 7.234755 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258420 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8528309625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8186835531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000016 0.000019 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3450 1164. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2653 2493. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001321 -0.000000220 -0.000000126 2 9 -0.000000313 -0.000001696 -0.000000005 3 9 -0.000001112 0.000001173 0.000000062 4 8 0.000001075 0.000000535 -0.000000033 5 1 0.000001201 0.000000786 -0.000000165 6 7 0.000000149 0.000001866 0.000000078 7 7 0.000000498 0.000001475 -0.000000076 8 7 0.000000317 0.000001773 -0.000000037 9 7 0.000000086 -0.000000187 -0.000000009 10 7 -0.000000934 -0.000002036 -0.000000024 11 6 0.000000843 0.000001750 -0.000000146 12 6 -0.000000120 0.000002116 -0.000000115 13 6 0.000000166 0.000001609 0.000000111 14 6 0.000000535 0.000001297 -0.000000043 15 6 -0.000000347 -0.000000130 0.000000100 16 6 -0.000000010 -0.000000442 -0.000000074 17 6 -0.000000305 -0.000000947 0.000000083 18 6 -0.000001256 -0.000000800 0.000000183 19 6 -0.000001682 -0.000000247 0.000000169 20 6 -0.000000999 0.000000522 0.000000026 21 6 -0.000000115 0.000000534 0.000000036 22 6 0.000000444 0.000000109 -0.000000064 23 6 0.000001136 -0.000000714 -0.000000071 24 6 0.000000523 -0.000000554 -0.000000052 25 6 0.000000167 -0.000000887 0.000000002 26 6 0.000000569 -0.000001188 -0.000000096 27 6 0.000000263 -0.000001698 -0.000000144 28 6 -0.000000369 -0.000001496 -0.000000101 29 6 -0.000000745 -0.000001023 -0.000000002 30 6 -0.000000533 -0.000000848 0.000000048 31 6 -0.000000920 -0.000001495 0.000000483 32 1 0.000001046 0.000001458 -0.000000073 33 1 -0.000000677 0.000002338 0.000000053 34 1 0.000000608 -0.000000606 -0.000000063 35 1 -0.000001604 -0.000001365 0.000000160 36 1 -0.000000413 0.000000938 0.000000004 37 1 0.000001643 -0.000001080 -0.000000145 38 1 0.000001143 -0.000001265 -0.000000136 39 1 0.000000604 -0.000001770 -0.000000051 40 1 -0.000001417 -0.000001013 0.000000196 41 1 -0.000000882 -0.000000542 0.000000134 42 1 -0.000000277 0.000001934 0.000000018 43 1 0.000000695 0.000002037 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002338 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000122 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 4.87D-11 DEPred=-2.48D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.84888621D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18251 0.81749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000438 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.171061D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726200 5.241585 7.313068 2 9 0 -1.081838 8.017134 3.886737 3 9 0 3.941655 9.708362 4.064370 4 8 0 3.113926 5.632921 4.849597 5 1 0 3.282519 5.418419 3.910408 6 7 0 5.207412 7.486133 0.927582 7 7 0 4.350421 6.048684 2.434555 8 7 0 4.957715 7.084156 3.062237 9 7 0 2.066872 7.504841 8.473778 10 7 0 -0.539410 9.410674 15.374424 11 6 0 4.524258 6.338762 1.157648 12 6 0 5.457611 7.928384 2.149276 13 6 0 4.960713 7.154539 4.513469 14 6 0 3.562375 6.916853 5.053824 15 6 0 2.449994 8.030569 4.955208 16 6 0 1.092101 7.559595 4.616710 17 6 0 0.152600 8.435540 4.211186 18 6 0 0.395043 9.854164 4.354154 19 6 0 1.684714 10.264432 4.333293 20 6 0 2.693043 9.394715 4.472180 21 6 0 3.118933 7.538285 6.306811 22 6 0 2.337660 6.872041 7.368985 23 6 0 1.066110 5.465794 8.879123 24 6 0 1.345583 6.720387 9.345929 25 6 0 0.942364 7.281874 10.649970 26 6 0 0.409054 6.470535 11.659435 27 6 0 0.024209 7.012893 12.874888 28 6 0 0.175072 8.386299 13.099543 29 6 0 0.713397 9.206730 12.102162 30 6 0 1.092633 8.653093 10.889424 31 6 0 -0.219977 8.952798 14.357665 32 1 0 4.145297 5.699374 0.373754 33 1 0 5.982990 8.833466 2.414296 34 1 0 0.856001 6.507956 4.712339 35 1 0 -0.443611 10.491683 4.629225 36 1 0 3.764630 8.310659 6.711807 37 1 0 0.507880 4.673865 9.356445 38 1 0 0.300558 5.402595 11.506605 39 1 0 -0.386421 6.377477 13.651106 40 1 0 0.830892 10.269889 12.278354 41 1 0 1.509889 9.282248 10.112494 42 1 0 5.360172 8.120825 4.807227 43 1 0 5.603760 6.364771 4.909712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227666 0.000000 3 F 5.950999 5.303516 0.000000 4 O 2.854404 4.920976 4.232132 0.000000 5 H 3.745864 5.079516 4.343015 0.978013 0.000000 6 N 7.611260 6.970884 4.047207 4.816563 4.108273 7 N 5.598021 5.957604 4.026987 2.744850 1.927638 8 N 5.648657 6.166558 2.987157 2.949627 2.510051 9 N 2.566249 5.587286 5.273821 4.211305 5.162876 10 N 9.354130 11.584608 12.169054 11.763939 12.726700 11 C 6.849973 6.457024 4.488058 4.014690 3.156998 12 C 6.914266 6.766907 3.022256 4.248970 3.759327 13 C 4.686068 6.135901 2.786069 2.416388 2.488801 14 C 3.358906 4.913392 2.985866 1.375245 1.905524 15 C 3.723146 3.689938 2.415292 2.490116 2.933945 16 C 3.611869 2.338421 3.611404 2.802514 3.143474 17 C 4.722207 1.343193 3.999821 4.126947 4.357738 18 C 5.639418 2.402985 3.561416 5.045461 5.311333 19 C 5.840357 3.592154 2.339939 4.874434 5.120122 20 C 5.123858 4.060812 1.350450 3.804035 4.058817 21 C 2.868291 4.871604 3.227173 2.398731 3.203645 22 C 1.742239 5.013009 4.640905 2.912958 3.868789 23 C 1.714210 6.003910 7.032069 4.523114 5.440849 24 C 2.542488 6.113649 6.600185 4.952435 5.915380 25 C 3.988997 7.097840 7.632413 6.409295 7.373634 26 C 4.704901 8.064091 8.980412 7.375081 8.331336 27 C 6.080143 9.111460 10.011851 8.709534 9.670617 28 C 6.765982 9.305477 9.877719 9.180390 10.144197 29 C 6.299489 8.493010 8.676369 8.434118 9.383843 30 C 4.982983 7.360054 7.470735 7.048870 7.997835 31 C 8.196771 10.547919 11.128431 10.608480 11.571710 32 H 7.363131 6.710887 5.452899 4.593617 3.651198 33 H 7.417537 7.262663 2.766811 4.940214 4.603634 34 H 3.020718 2.591226 4.492629 2.425438 2.778160 35 H 6.282884 2.661206 4.490346 6.025961 6.335515 36 H 3.733085 5.617421 2.998972 3.325887 4.055282 37 H 2.445812 6.604722 8.071124 5.293671 6.157297 38 H 4.432170 8.173691 9.337242 7.230757 8.160548 39 H 6.776735 9.925472 11.033248 9.501229 10.452852 40 H 7.123166 8.896780 8.801232 9.049871 9.978465 41 H 4.920420 6.861312 6.532600 6.602167 7.519126 42 H 5.270201 6.508267 2.254840 3.352176 3.524758 43 H 4.698206 6.962327 3.828420 2.595860 2.698582 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186478 1.354619 0.000000 9 N 8.173641 6.618700 6.149692 0.000000 10 N 15.666559 14.235646 13.682873 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401107 12 C 1.323149 2.200120 1.340192 7.188590 14.596780 13 C 3.609626 2.432541 1.452941 4.917425 12.381512 14 C 4.478404 2.869721 2.437495 3.778669 11.382380 15 C 4.911368 3.727356 3.281418 3.578199 10.927089 16 C 5.527282 4.202535 4.193495 3.978712 11.037061 17 C 6.102012 5.145405 5.122055 4.764486 11.227094 18 C 6.364578 5.814769 5.491808 5.028482 11.068705 19 C 5.632692 5.337014 4.737327 4.990491 11.295229 20 C 4.746464 4.253791 3.529215 4.469507 11.371364 21 C 5.770665 4.327798 3.756942 2.409086 9.955446 22 C 7.078436 5.392376 5.045568 1.301664 8.877457 23 C 9.190166 7.256646 7.183303 2.307280 7.767156 24 C 9.293474 7.566195 7.257038 1.377052 6.865391 25 C 10.618719 8.979346 8.586957 2.459684 5.389611 26 C 11.799506 10.040455 9.745699 3.737186 4.831681 27 C 13.031795 11.342238 10.983291 4.876911 3.509230 28 C 13.201946 11.689308 11.194496 5.074798 2.595171 29 C 12.166670 10.801102 10.209789 4.230070 3.509817 30 C 10.841194 9.427668 8.869344 2.846572 4.832465 31 C 14.559354 13.095150 12.565309 6.476603 1.159951 32 H 2.151121 2.100238 3.131388 8.555113 16.147456 33 H 2.151080 3.228111 2.128639 7.336113 14.520324 34 H 5.849443 4.196450 4.458576 4.075342 11.137908 35 H 7.393886 6.894893 6.575790 5.477621 10.799864 36 H 6.018199 4.873865 4.030771 2.576095 9.735282 37 H 10.051875 8.035410 8.076360 3.350222 7.729828 38 H 11.846269 9.955948 9.788979 4.091130 5.632962 39 H 13.943033 12.180180 11.882059 5.839035 3.491921 40 H 12.479714 11.274131 10.588502 4.862915 3.493083 41 H 10.062818 8.802005 8.150167 2.480886 5.648365 42 H 3.934186 3.308011 2.069213 4.966775 12.171048 43 H 4.155948 2.792341 2.085199 5.148971 12.511045 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054577 3.612688 1.517837 0.000000 15 C 4.646100 4.114542 2.695603 1.577175 0.000000 16 C 5.023470 5.028113 3.891130 2.589679 1.476574 17 C 5.729919 5.714177 4.985007 3.826619 2.448589 18 C 6.294928 5.848051 5.306477 4.375993 2.812398 19 C 5.792980 4.945887 4.520627 3.905260 2.441838 20 C 4.866038 3.897287 3.187855 2.689581 1.467406 21 C 5.470619 4.786094 2.599133 1.467241 1.586397 22 C 6.606535 6.172140 3.887697 2.619524 2.679763 23 C 8.505412 8.404789 6.089231 4.792685 4.887772 24 C 8.791903 8.376147 6.050646 4.834763 4.713250 25 C 10.189387 9.647136 7.336211 6.189875 5.938334 26 C 11.280062 10.865375 8.500017 7.333262 7.179541 27 C 12.569750 12.058140 9.710946 8.584689 8.345144 28 C 12.873099 12.166480 9.906576 8.852496 8.463569 29 C 11.938605 11.099625 8.935292 7.939728 7.448360 30 C 10.575426 9.796347 7.606609 6.570265 6.119222 31 C 14.268195 13.502932 11.268606 10.247571 9.817609 32 H 1.080240 3.137377 4.463144 4.870843 5.412786 33 H 3.151287 1.079551 2.875826 4.062006 4.425262 34 H 5.110828 5.455430 4.160082 2.758309 2.217690 35 H 7.346994 6.895293 6.352688 5.385872 3.812649 36 H 5.942566 4.881496 2.756795 2.175433 2.211867 37 H 9.280272 9.329257 7.031066 5.733541 5.866018 38 H 11.216816 10.978817 8.584306 7.387206 7.378830 39 H 13.423962 12.994234 10.615653 9.476138 9.294978 40 H 12.359807 11.379253 9.330288 8.420077 7.827165 41 H 9.896453 8.990567 6.912627 5.949616 5.389628 42 H 4.146556 2.666690 1.086079 2.177712 2.915335 43 H 3.904355 3.175886 1.092818 2.119626 3.566959 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783462 2.388960 1.353516 0.000000 20 C 2.439584 2.728000 2.346449 1.338814 0.000000 21 C 2.639118 3.741101 4.073787 3.658365 2.644538 22 C 3.098252 4.146169 4.664336 4.598922 3.857675 23 C 4.748983 5.607452 6.339043 6.638837 6.124089 24 C 4.809785 5.543513 5.970084 6.148315 5.720236 25 C 6.041505 6.588825 6.823015 7.024752 6.759738 26 C 7.159091 7.707362 8.050856 8.348252 8.088514 27 C 8.344866 8.780669 8.989619 9.289167 9.132428 28 C 8.572213 8.888521 8.870447 9.091399 9.043697 29 C 7.673881 7.948379 7.781526 7.900475 7.884856 30 C 6.367313 6.747581 6.681239 6.777154 6.655248 31 C 9.927173 10.166484 10.062849 10.287675 10.315221 32 H 5.548433 6.176902 6.868062 6.524736 5.706285 33 H 5.513092 6.113969 6.002502 4.919898 3.920924 34 H 1.082049 2.112227 3.396746 3.865430 3.430127 35 H 3.309941 2.181273 1.088778 2.160784 3.326650 36 H 3.477921 4.394935 4.392613 3.714917 2.709133 37 H 5.579771 6.383581 7.202163 7.607328 7.135643 38 H 7.262909 7.902138 8.425138 8.775520 8.434698 39 H 9.230587 9.676686 9.956473 10.306292 10.140981 40 H 8.131096 8.300851 7.947059 7.990810 8.072787 41 H 5.774575 6.114293 5.893084 5.864675 5.764168 42 H 4.309026 5.251011 5.278469 4.281198 2.974665 43 H 4.676379 5.872918 6.294063 5.558645 4.224248 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889227 2.423817 0.000000 24 C 3.612473 2.217098 1.367485 0.000000 25 C 4.864795 3.588827 2.539559 1.475933 0.000000 26 C 6.093777 4.721090 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409673 3.779569 2.421904 28 C 7.451620 6.309442 5.209150 4.270243 2.794440 29 C 6.492796 5.521953 4.950454 3.765420 2.422056 30 C 5.133130 4.137116 3.768407 2.486306 1.400057 31 C 8.829802 7.727399 6.620245 5.705448 4.229660 32 H 6.295728 7.319560 9.048605 9.454141 10.879509 33 H 5.003199 6.456359 8.792663 8.603382 9.779657 34 H 2.953774 3.063599 4.300272 4.664223 5.988479 35 H 4.922253 5.323868 6.752811 6.298507 6.962268 36 H 1.085130 2.130199 4.480237 3.913994 4.953051 37 H 4.931812 3.482825 1.080097 2.211359 2.943416 38 H 6.288264 4.840347 2.737467 2.738097 2.162736 39 H 8.220320 6.865148 5.070783 4.653169 3.404471 40 H 6.953856 6.157729 5.889774 4.632817 3.404746 41 H 4.484824 3.744481 4.035277 2.679132 2.147664 42 H 2.758850 4.154232 6.486023 6.219160 7.372822 43 H 3.082756 4.119800 6.095461 6.159427 7.451191 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913052 13.228268 13.598822 12.713577 11.341188 33 H 11.051010 12.175613 12.169896 11.034613 9.786518 34 H 6.961560 8.220344 8.621892 7.868494 6.543240 35 H 8.143742 8.961685 8.749954 7.670369 6.703025 36 H 6.254995 7.325197 7.327606 6.258505 4.970846 37 H 2.922594 4.252579 5.282396 5.303590 4.304209 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407859 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613348 9.735870 9.783569 8.717097 7.449048 43 H 8.517917 9.746562 10.031478 9.150066 7.832218 31 32 33 34 35 31 C 0.000000 32 H 15.006337 0.000000 33 H 13.458644 4.166949 0.000000 34 H 10.008361 5.504234 6.080708 0.000000 35 H 9.851940 7.882471 6.996914 4.191179 0.000000 36 H 8.645726 6.865467 4.864469 3.963297 5.177191 37 H 6.622027 9.745318 9.771006 5.005278 7.556385 38 H 4.582951 11.781786 11.257487 6.905968 8.587838 39 H 2.675670 14.045796 13.147897 9.025641 9.915861 40 H 2.676301 13.175523 11.220833 8.449696 7.757753 41 H 4.595917 10.706326 8.914724 6.106221 5.945177 42 H 11.092389 5.195675 2.573302 4.785175 6.271886 43 H 11.396386 4.810903 3.530634 4.754016 7.326716 36 37 38 39 40 36 H 0.000000 37 H 5.552189 0.000000 38 H 6.591412 2.279741 0.000000 39 H 8.313982 4.705973 2.453817 0.000000 40 H 6.590285 6.321185 4.956551 4.303159 0.000000 41 H 4.194343 4.776277 4.296246 4.955347 2.475364 42 H 2.491830 7.491439 8.824405 10.690032 8.997255 43 H 3.227449 6.971413 8.518728 10.596905 9.608699 41 42 43 41 H 0.000000 42 H 6.657284 0.000000 43 H 7.234666 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258405 0.0643660 0.0619602 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8521918013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8180444073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000023 -0.000028 0.000017 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2318 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2494 1736. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001333 -0.000000281 -0.000000041 2 9 -0.000000241 -0.000001667 0.000000064 3 9 -0.000001081 0.000001346 0.000000047 4 8 0.000001264 0.000000749 -0.000000246 5 1 0.000001205 0.000000622 -0.000000100 6 7 0.000000243 0.000002121 -0.000000255 7 7 0.000000050 0.000001834 0.000000052 8 7 0.000000689 0.000001398 -0.000000040 9 7 -0.000000040 -0.000000114 -0.000000204 10 7 -0.000001013 -0.000002019 0.000000134 11 6 0.000001239 0.000001502 0.000000177 12 6 -0.000000598 0.000002146 -0.000000143 13 6 0.000000364 0.000001759 0.000000050 14 6 -0.000000097 0.000000521 0.000000093 15 6 -0.000000100 0.000000445 0.000000318 16 6 -0.000000083 -0.000000352 -0.000000099 17 6 -0.000000319 -0.000001305 -0.000000045 18 6 -0.000001208 -0.000000527 0.000000244 19 6 -0.000001644 -0.000000327 0.000000177 20 6 -0.000001265 0.000000374 -0.000000175 21 6 0.000000357 0.000000665 -0.000000106 22 6 0.000000267 0.000000198 -0.000000023 23 6 0.000001227 -0.000000728 -0.000000108 24 6 0.000000484 -0.000000646 -0.000000016 25 6 0.000000186 -0.000000900 0.000000036 26 6 0.000000654 -0.000001246 -0.000000129 27 6 0.000000342 -0.000001437 0.000000028 28 6 -0.000000437 -0.000001567 0.000000020 29 6 -0.000000917 -0.000001008 0.000000114 30 6 -0.000000615 -0.000000872 0.000000044 31 6 -0.000000759 -0.000001584 0.000000043 32 1 0.000001043 0.000001492 -0.000000082 33 1 -0.000000707 0.000002342 0.000000082 34 1 0.000000618 -0.000000620 -0.000000067 35 1 -0.000001616 -0.000001385 0.000000177 36 1 -0.000000356 0.000000850 0.000000112 37 1 0.000001637 -0.000001075 -0.000000107 38 1 0.000001264 -0.000001294 -0.000000108 39 1 0.000000714 -0.000001791 -0.000000056 40 1 -0.000001518 -0.000001042 0.000000128 41 1 -0.000000962 -0.000000516 0.000000065 42 1 -0.000000280 0.000001892 0.000000028 43 1 0.000000675 0.000002046 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 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 0.000000331 RMS 0.000000098 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 4.05D-11 DEPred=-1.17D-10 R=-3.46D-01 Trust test=-3.46D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.65471402D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80021 0.19979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98043 0.00000 -0.00000 -0.00001 -0.00001 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99786 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73306 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 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1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 -0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 0.00000 -0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 -0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 -0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92420 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 -0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 -0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 -0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.889183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726220 5.241577 7.313074 2 9 0 -1.081858 8.017158 3.886791 3 9 0 3.941641 9.708353 4.064316 4 8 0 3.113916 5.632919 4.849589 5 1 0 3.282493 5.418424 3.910397 6 7 0 5.207473 7.486107 0.927578 7 7 0 4.350378 6.048709 2.434542 8 7 0 4.957715 7.084151 3.062230 9 7 0 2.066863 7.504846 8.473768 10 7 0 -0.539428 9.410673 15.374414 11 6 0 4.524260 6.338770 1.157637 12 6 0 5.457669 7.928352 2.149275 13 6 0 4.960708 7.154534 4.513463 14 6 0 3.562367 6.916852 5.053815 15 6 0 2.449994 8.030570 4.955205 16 6 0 1.092092 7.559603 4.616719 17 6 0 0.152588 8.435555 4.211223 18 6 0 0.395040 9.854178 4.354206 19 6 0 1.684711 10.264433 4.333317 20 6 0 2.693042 9.394715 4.472170 21 6 0 3.118933 7.538285 6.306806 22 6 0 2.337660 6.872042 7.368980 23 6 0 1.066128 5.465787 8.879127 24 6 0 1.345585 6.720387 9.345925 25 6 0 0.942361 7.281875 10.649964 26 6 0 0.409081 6.470531 11.659440 27 6 0 0.024232 7.012890 12.874892 28 6 0 0.175061 8.386302 13.099533 29 6 0 0.713356 9.206739 12.102140 30 6 0 1.092596 8.653101 10.889404 31 6 0 -0.219992 8.952801 14.357654 32 1 0 4.145281 5.699398 0.373737 33 1 0 5.983088 8.833408 2.414302 34 1 0 0.855992 6.507964 4.712339 35 1 0 -0.443603 10.491698 4.629312 36 1 0 3.764636 8.310653 6.711801 37 1 0 0.507908 4.673854 9.356455 38 1 0 0.300613 5.402587 11.506621 39 1 0 -0.386374 6.377469 13.651119 40 1 0 0.830824 10.269902 12.278323 41 1 0 1.509829 9.282259 10.112465 42 1 0 5.360168 8.120819 4.807222 43 1 0 5.603751 6.364764 4.909709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227673 0.000000 3 F 5.951017 5.303508 0.000000 4 O 2.854401 4.920985 4.232132 0.000000 5 H 3.745861 5.079521 4.343002 0.978013 0.000000 6 N 7.611281 6.970985 4.047201 4.816582 4.108293 7 N 5.598013 5.957601 4.026938 2.744845 1.927638 8 N 5.648655 6.166591 2.987142 2.949631 2.510060 9 N 2.566249 5.587241 5.273851 4.211306 5.162875 10 N 9.354129 11.584541 12.169096 11.763940 12.726697 11 C 6.849983 6.457075 4.488020 4.014699 3.157010 12 C 6.914281 6.766997 3.022272 4.248986 3.759345 13 C 4.686057 6.135913 2.786076 2.416388 2.488809 14 C 3.358904 4.913394 2.985872 1.375245 1.905524 15 C 3.723154 3.689940 2.415295 2.490116 2.933937 16 C 3.611881 2.338421 3.611399 2.802518 3.143469 17 C 4.722212 1.343193 3.999816 4.126953 4.357739 18 C 5.639417 2.402987 3.561416 5.045465 5.311335 19 C 5.840356 3.592149 2.339940 4.874431 5.120115 20 C 5.123868 4.060812 1.350450 3.804035 4.058809 21 C 2.868291 4.871595 3.227197 2.398734 3.203645 22 C 1.742239 5.012987 4.640929 2.912959 3.868787 23 C 1.714210 6.003895 7.032094 4.523112 5.440846 24 C 2.542488 6.113611 6.600215 4.952435 5.915377 25 C 3.988996 7.097789 7.632446 6.409295 7.373632 26 C 4.704900 8.064058 8.980444 7.375079 8.331333 27 C 6.080142 9.111419 10.011886 8.709532 9.670614 28 C 6.765981 9.305414 9.877757 9.180390 10.144194 29 C 6.299489 8.492930 8.676408 8.434120 9.383841 30 C 4.982982 7.359977 7.470772 7.048872 7.997833 31 C 8.196770 10.547854 11.128470 10.608480 11.571708 32 H 7.363141 6.710927 5.452849 4.593624 3.651206 33 H 7.417556 7.262778 2.766872 4.940233 4.603654 34 H 3.020737 2.591227 4.492622 2.425440 2.778150 35 H 6.282871 2.661213 4.490347 6.025960 6.335515 36 H 3.733081 5.617413 2.999012 3.325888 4.055283 37 H 2.445813 6.604716 8.071148 5.293668 6.157293 38 H 4.432168 8.173678 9.337270 7.230754 8.160544 39 H 6.776734 9.925442 11.033281 9.501227 10.452848 40 H 7.123165 8.896686 8.801274 9.049873 9.978462 41 H 4.920419 6.861220 6.532639 6.602169 7.519123 42 H 5.270190 6.508274 2.254860 3.352176 3.524764 43 H 4.698187 6.962336 3.828431 2.595860 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252036 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173663 6.618688 6.149695 0.000000 10 N 15.666585 14.235635 13.682878 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401113 12 C 1.323149 2.200119 1.340192 7.188611 14.596805 13 C 3.609627 2.432543 1.452941 4.917426 12.381515 14 C 4.478421 2.869708 2.437497 3.778671 11.382383 15 C 4.911406 3.727328 3.281422 3.578193 10.927088 16 C 5.527343 4.202514 4.193510 3.978693 11.037043 17 C 6.102102 5.145394 5.122082 4.764447 11.227046 18 C 6.364672 5.814758 5.491836 5.028434 11.068645 19 C 5.632761 5.336989 4.737342 4.990461 11.295199 20 C 4.746502 4.253757 3.529218 4.469507 11.371369 21 C 5.770685 4.327785 3.756943 2.409087 9.955449 22 C 7.078458 5.392365 5.045569 1.301664 8.877458 23 C 9.190189 7.256637 7.183303 2.307281 7.767154 24 C 9.293496 7.566185 7.257039 1.377053 6.865391 25 C 10.618742 8.979335 8.586959 2.459685 5.389611 26 C 11.799527 10.040444 9.745697 3.737185 4.831680 27 C 13.031816 11.342227 10.983290 4.876910 3.509229 28 C 13.201970 11.689297 11.194500 5.074799 2.595171 29 C 12.166697 10.801090 10.209796 4.230072 3.509819 30 C 10.841221 9.427656 8.869352 2.846574 4.832466 31 C 14.559379 13.095138 12.565313 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147457 33 H 2.151080 3.228111 2.128638 7.336146 14.520363 34 H 5.849493 4.196429 4.458585 4.075331 11.137897 35 H 7.393989 6.894884 6.575816 5.477551 10.799769 36 H 6.018213 4.873852 4.030770 2.576100 9.735290 37 H 10.051898 8.035402 8.076359 3.350222 7.729825 38 H 11.846286 9.955938 9.788973 4.091128 5.632961 39 H 13.943053 12.180169 11.882056 5.839034 3.491919 40 H 12.479743 11.274119 10.588512 4.862917 3.493085 41 H 10.062847 8.801993 8.150178 2.480889 5.648367 42 H 3.934185 3.308009 2.069213 4.966774 12.171052 43 H 4.155937 2.792362 2.085199 5.148969 12.511045 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612706 1.517837 0.000000 15 C 4.646105 4.114583 2.695600 1.577171 0.000000 16 C 5.023491 5.028172 3.891134 2.589679 1.476576 17 C 5.729958 5.714260 4.985016 3.826620 2.448591 18 C 6.294967 5.848140 5.306483 4.375992 2.812398 19 C 5.792997 4.945960 4.520628 3.905254 2.441833 20 C 4.866034 3.897335 3.187855 2.689580 1.467408 21 C 5.470623 4.786114 2.599130 1.467242 1.586395 22 C 6.606541 6.172160 3.887693 2.619524 2.679761 23 C 8.505421 8.404805 6.089223 4.792684 4.887777 24 C 8.791909 8.376167 6.050643 4.834763 4.713249 25 C 10.189393 9.647157 7.336210 6.189876 5.938332 26 C 11.280068 10.865391 8.500009 7.333260 7.179542 27 C 12.569756 12.058157 9.710940 8.584689 8.345145 28 C 12.873104 12.166503 9.906577 8.852498 8.463566 29 C 11.938610 11.099653 8.935299 7.939732 7.448354 30 C 10.575431 9.796375 7.606617 6.570269 6.119215 31 C 14.268201 13.502956 11.268607 10.247573 9.817606 32 H 1.080240 3.137376 4.463145 4.870842 5.412782 33 H 3.151286 1.079551 2.875823 4.062032 4.425324 34 H 5.110844 5.455477 4.160084 2.758308 2.217691 35 H 7.347040 6.895385 6.352689 5.385863 3.812644 36 H 5.942566 4.881511 2.756790 2.175434 2.211869 37 H 9.280283 9.329272 7.031057 5.733540 5.866024 38 H 11.216823 10.978826 8.584291 7.387202 7.378834 39 H 13.423969 12.994248 10.615643 9.476136 9.294980 40 H 12.359811 11.379286 9.330300 8.420083 7.827156 41 H 9.896458 8.990600 6.912641 5.949623 5.389617 42 H 4.146554 2.666689 1.086079 2.177712 2.915332 43 H 3.904359 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639115 3.741092 4.073770 3.658351 2.644542 22 C 3.098244 4.146148 4.664309 4.598903 3.857678 23 C 4.748985 5.607442 6.339026 6.638828 6.124099 24 C 4.809774 5.543483 5.970045 6.148293 5.720241 25 C 6.041489 6.588786 6.822967 7.024725 6.759742 26 C 7.159085 7.707338 8.050821 8.348234 8.088522 27 C 8.344857 8.780639 8.989578 9.289146 9.132435 28 C 8.572194 8.888475 8.870389 9.091368 9.043700 29 C 7.673853 7.948318 7.781452 7.900435 7.884855 30 C 6.367285 6.747522 6.681167 6.777114 6.655247 31 C 9.927153 10.166436 10.062789 10.287644 10.315224 32 H 5.548443 6.176929 6.868089 6.524739 5.706270 33 H 5.513171 6.114078 6.002623 4.920009 3.921006 34 H 1.082049 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477921 4.394927 4.392597 3.714906 2.709142 37 H 5.579777 6.383578 7.202152 7.607323 7.135655 38 H 7.262913 7.902129 8.425118 8.775510 8.434708 39 H 9.230584 9.676665 9.956441 10.306276 10.140990 40 H 8.131061 8.300779 7.946972 7.990762 8.072783 41 H 5.774536 6.114219 5.892996 5.864623 5.764162 42 H 4.309028 5.251016 5.278471 4.281197 2.974665 43 H 4.676381 5.872924 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093775 4.721089 3.028426 2.508350 1.400610 27 C 7.279628 5.973847 4.409672 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492800 5.521954 4.950452 3.765420 2.422056 30 C 5.133134 4.137117 3.768406 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295728 7.319563 9.048614 9.454145 10.879511 33 H 5.003230 6.456388 8.792686 8.603411 9.779689 34 H 2.953775 3.063598 4.300280 4.664219 5.988471 35 H 4.922225 5.323825 6.752777 6.298446 6.962191 36 H 1.085130 2.130199 4.480236 3.913996 4.953055 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288260 4.840344 2.737468 2.738096 2.162736 39 H 8.220318 6.865147 5.070783 4.653169 3.404471 40 H 6.953862 6.157731 5.889772 4.632817 3.404746 41 H 4.484831 3.744484 4.035276 2.679132 2.147664 42 H 2.758846 4.154227 6.486014 6.219157 7.372821 43 H 3.082750 4.119793 6.095446 6.159420 7.451186 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913057 13.228272 13.598823 12.713575 11.341186 33 H 11.051033 12.175640 12.169932 11.034658 9.786561 34 H 6.961562 8.220343 8.621881 7.868474 6.543220 35 H 8.143682 8.961616 8.749862 7.670257 6.702918 36 H 6.254993 7.325197 7.327612 6.258517 4.970859 37 H 2.922594 4.252579 5.282394 5.303587 4.304207 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735863 9.783570 8.717105 7.449056 43 H 8.517902 9.746550 10.031476 9.150074 7.832225 31 32 33 34 35 31 C 0.000000 32 H 15.006338 0.000000 33 H 13.458682 4.166948 0.000000 34 H 10.008350 5.504241 6.080771 0.000000 35 H 9.851844 7.882507 6.997039 4.191178 0.000000 36 H 8.645732 6.865464 4.864494 3.963300 5.177161 37 H 6.622025 9.745329 9.771027 5.005291 7.556359 38 H 4.582951 11.781794 11.257501 6.905980 8.587799 39 H 2.675670 14.045802 13.147918 9.025646 9.915804 40 H 2.676301 13.175518 11.220884 8.449670 7.757624 41 H 4.595917 10.706321 8.914776 6.106191 5.945049 42 H 11.092391 5.195672 2.573301 4.785175 6.271880 43 H 11.396385 4.810913 3.530603 4.754017 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591404 2.279745 0.000000 39 H 8.313978 4.705973 2.453818 0.000000 40 H 6.590301 6.321182 4.956552 4.303159 0.000000 41 H 4.194364 4.776274 4.296246 4.955347 2.475364 42 H 2.491823 7.491429 8.824388 10.690021 8.997270 43 H 3.227439 6.971395 8.518703 10.596887 9.608715 41 42 43 41 H 0.000000 42 H 6.657301 0.000000 43 H 7.234683 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258406 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8518295440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8176821575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 828. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 828. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2526 1761. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001257 -0.000000345 -0.000000200 2 9 -0.000000148 -0.000001642 0.000000027 3 9 -0.000001141 0.000001037 0.000000072 4 8 0.000001102 0.000000717 -0.000000088 5 1 0.000001240 0.000000899 -0.000000079 6 7 0.000000006 0.000001935 0.000000196 7 7 0.000001534 0.000001145 -0.000000270 8 7 -0.000000059 0.000002109 0.000000175 9 7 0.000000092 -0.000000125 0.000000118 10 7 -0.000001040 -0.000001866 0.000000125 11 6 0.000000139 0.000001729 -0.000000206 12 6 0.000000107 0.000002028 -0.000000066 13 6 0.000000228 0.000001805 -0.000000149 14 6 0.000000280 0.000000448 -0.000000082 15 6 -0.000000090 0.000000579 -0.000000287 16 6 0.000000075 -0.000000574 0.000000150 17 6 -0.000000823 -0.000000867 0.000000102 18 6 -0.000001338 -0.000001092 0.000000041 19 6 -0.000001328 0.000000126 0.000000065 20 6 -0.000001094 0.000000248 0.000000399 21 6 0.000000061 0.000000603 -0.000000010 22 6 0.000000408 -0.000000002 0.000000051 23 6 0.000001298 -0.000000746 -0.000000158 24 6 0.000000450 -0.000000524 -0.000000054 25 6 0.000000169 -0.000000859 -0.000000055 26 6 0.000000655 -0.000001252 -0.000000028 27 6 0.000000324 -0.000001482 0.000000019 28 6 -0.000000462 -0.000001329 0.000000072 29 6 -0.000000913 -0.000001116 0.000000091 30 6 -0.000000603 -0.000000768 0.000000069 31 6 -0.000000697 -0.000001926 -0.000000023 32 1 0.000001073 0.000001417 -0.000000101 33 1 -0.000000714 0.000002419 0.000000101 34 1 0.000000608 -0.000000654 -0.000000044 35 1 -0.000001658 -0.000001352 0.000000130 36 1 -0.000000439 0.000000926 0.000000042 37 1 0.000001631 -0.000001007 -0.000000175 38 1 0.000001222 -0.000001262 -0.000000108 39 1 0.000000680 -0.000001764 -0.000000074 40 1 -0.000001496 -0.000001033 0.000000144 41 1 -0.000000947 -0.000000545 0.000000089 42 1 -0.000000344 0.000001929 0.000000018 43 1 0.000000694 0.000002031 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000077 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -4.41D-11 DEPred=-4.89D-11 R= 9.02D-01 Trust test= 9.02D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-9.83176322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.61739 0.28930 0.09331 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 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0.02181 D91 0.00898 0.00000 0.00000 -0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 0.00000 -0.00700 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 0.00000 -0.00000 -3.13981 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 -0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 0.00000 -0.00000 0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000009 0.000004 NO Predicted change in Energy=-1.607718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726222 5.241576 7.313074 2 9 0 -1.081851 8.017157 3.886791 3 9 0 3.941649 9.708354 4.064335 4 8 0 3.113920 5.632918 4.849589 5 1 0 3.282500 5.418422 3.910397 6 7 0 5.207446 7.486117 0.927575 7 7 0 4.350388 6.048701 2.434542 8 7 0 4.957713 7.084152 3.062229 9 7 0 2.066871 7.504842 8.473772 10 7 0 -0.539437 9.410679 15.374408 11 6 0 4.524252 6.338769 1.157636 12 6 0 5.457647 7.928362 2.149271 13 6 0 4.960711 7.154533 4.513461 14 6 0 3.562372 6.916850 5.053817 15 6 0 2.449998 8.030569 4.955209 16 6 0 1.092097 7.559602 4.616725 17 6 0 0.152593 8.435554 4.211224 18 6 0 0.395046 9.854177 4.354202 19 6 0 1.684718 10.264434 4.333317 20 6 0 2.693046 9.394714 4.472178 21 6 0 3.118940 7.538281 6.306808 22 6 0 2.337667 6.872038 7.368983 23 6 0 1.066128 5.465787 8.879127 24 6 0 1.345589 6.720385 9.345926 25 6 0 0.942363 7.281874 10.649964 26 6 0 0.409077 6.470532 11.659439 27 6 0 0.024225 7.012891 12.874889 28 6 0 0.175058 8.386303 13.099531 29 6 0 0.713358 9.206738 12.102140 30 6 0 1.092601 8.653099 10.889405 31 6 0 -0.219999 8.952804 14.357650 32 1 0 4.145276 5.699393 0.373739 33 1 0 5.983055 8.833425 2.414295 34 1 0 0.855995 6.507964 4.712349 35 1 0 -0.443599 10.491698 4.629298 36 1 0 3.764643 8.310650 6.711804 37 1 0 0.507904 4.673855 9.356453 38 1 0 0.300606 5.402588 11.506619 39 1 0 -0.386386 6.377472 13.651115 40 1 0 0.830830 10.269902 12.278323 41 1 0 1.509839 9.282256 10.112467 42 1 0 5.360172 8.120817 4.807220 43 1 0 5.603756 6.364763 4.909704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227670 0.000000 3 F 5.951011 5.303511 0.000000 4 O 2.854402 4.920982 4.232132 0.000000 5 H 3.745863 5.079522 4.343004 0.978013 0.000000 6 N 7.611274 6.970956 4.047202 4.816575 4.108285 7 N 5.598015 5.957607 4.026953 2.744847 1.927637 8 N 5.648656 6.166583 2.987145 2.949629 2.510056 9 N 2.566249 5.587245 5.273841 4.211307 5.162876 10 N 9.354129 11.584535 12.169080 11.763940 12.726698 11 C 6.849980 6.457063 4.488031 4.014696 3.157005 12 C 6.914276 6.766971 3.022265 4.248981 3.759338 13 C 4.686060 6.135910 2.786073 2.416388 2.488806 14 C 3.358904 4.913394 2.985870 1.375245 1.905524 15 C 3.723152 3.689940 2.415294 2.490116 2.933940 16 C 3.611877 2.338421 3.611401 2.802517 3.143472 17 C 4.722211 1.343193 3.999818 4.126952 4.357740 18 C 5.639419 2.402986 3.561416 5.045464 5.311335 19 C 5.840358 3.592151 2.339940 4.874433 5.120117 20 C 5.123866 4.060812 1.350450 3.804035 4.058811 21 C 2.868291 4.871597 3.227190 2.398733 3.203645 22 C 1.742239 5.012990 4.640921 2.912959 3.868788 23 C 1.714210 6.003892 7.032085 4.523113 5.440847 24 C 2.542488 6.113611 6.600204 4.952436 5.915379 25 C 3.988996 7.097788 7.632434 6.409295 7.373633 26 C 4.704901 8.064054 8.980433 7.375081 8.331335 27 C 6.080143 9.111414 10.011873 8.709534 9.670615 28 C 6.765981 9.305410 9.877743 9.180391 10.144195 29 C 6.299489 8.492928 8.676393 8.434120 9.383841 30 C 4.982982 7.359977 7.470758 7.048872 7.997833 31 C 8.196770 10.547848 11.128455 10.608481 11.571708 32 H 7.363138 6.710919 5.452864 4.593621 3.651203 33 H 7.417550 7.262743 2.766851 4.940227 4.603647 34 H 3.020729 2.591227 4.492625 2.425441 2.778156 35 H 6.282878 2.661209 4.490347 6.025961 6.335516 36 H 3.733082 5.617414 2.999000 3.325888 4.055283 37 H 2.445813 6.604709 8.071140 5.293670 6.157295 38 H 4.432169 8.173673 9.337259 7.230756 8.160547 39 H 6.776735 9.925435 11.033269 9.501229 10.452851 40 H 7.123165 8.896685 8.801258 9.049873 9.978462 41 H 4.920419 6.861223 6.532624 6.602168 7.519123 42 H 5.270193 6.508271 2.254852 3.352176 3.524762 43 H 4.698192 6.962334 3.828426 2.595861 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618693 6.149695 0.000000 10 N 15.666575 14.235639 13.682878 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401109 12 C 1.323149 2.200119 1.340192 7.188605 14.596798 13 C 3.609627 2.432542 1.452941 4.917427 12.381518 14 C 4.478415 2.869713 2.437496 3.778671 11.382382 15 C 4.911394 3.727338 3.281420 3.578192 10.927082 16 C 5.527326 4.202524 4.193507 3.978692 11.037034 17 C 6.102076 5.145401 5.122075 4.764451 11.227040 18 C 6.364643 5.814764 5.491827 5.028442 11.068645 19 C 5.632739 5.336999 4.737337 4.990466 11.295195 20 C 4.746489 4.253768 3.529217 4.469504 11.371360 21 C 5.770679 4.327789 3.756943 2.409086 9.955448 22 C 7.078451 5.392369 5.045569 1.301664 8.877457 23 C 9.190181 7.256640 7.183303 2.307281 7.767154 24 C 9.293488 7.566188 7.257039 1.377053 6.865391 25 C 10.618734 8.979339 8.586959 2.459685 5.389610 26 C 11.799520 10.040448 9.745699 3.737185 4.831680 27 C 13.031809 11.342231 10.983291 4.876910 3.509230 28 C 13.201961 11.689301 11.194500 5.074798 2.595171 29 C 12.166687 10.801094 10.209795 4.230071 3.509818 30 C 10.841211 9.427660 8.869350 2.846574 4.832466 31 C 14.559370 13.095142 12.565314 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147453 33 H 2.151080 3.228111 2.128638 7.336135 14.520352 34 H 5.849481 4.196440 4.458585 4.075326 11.137885 35 H 7.393956 6.894889 6.575808 5.477567 10.799776 36 H 6.018209 4.873856 4.030771 2.576099 9.735290 37 H 10.051890 8.035405 8.076360 3.350222 7.729825 38 H 11.846280 9.955942 9.788975 4.091128 5.632961 39 H 13.943046 12.180174 11.882058 5.839034 3.491920 40 H 12.479732 11.274123 10.588511 4.862917 3.493084 41 H 10.062836 8.801996 8.150176 2.480889 5.648366 42 H 3.934185 3.308009 2.069213 4.966775 12.171055 43 H 4.155941 2.792355 2.085199 5.148972 12.511053 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536760 0.000000 14 C 4.054579 3.612701 1.517837 0.000000 15 C 4.646104 4.114570 2.695601 1.577172 0.000000 16 C 5.023487 5.028155 3.891133 2.589680 1.476576 17 C 5.729948 5.714236 4.985013 3.826620 2.448590 18 C 6.294955 5.848112 5.306481 4.375993 2.812398 19 C 5.792991 4.945937 4.520627 3.905257 2.441835 20 C 4.866035 3.897320 3.187855 2.689581 1.467407 21 C 5.470622 4.786108 2.599130 1.467242 1.586396 22 C 6.606539 6.172154 3.887695 2.619524 2.679761 23 C 8.505418 8.404800 6.089226 4.792684 4.887774 24 C 8.791906 8.376161 6.050646 4.834763 4.713247 25 C 10.189390 9.647151 7.336213 6.189876 5.938328 26 C 11.280066 10.865386 8.500014 7.333261 7.179538 27 C 12.569753 12.058152 9.710944 8.584689 8.345141 28 C 12.873101 12.166497 9.906580 8.852497 8.463561 29 C 11.938606 11.099645 8.935301 7.939731 7.448349 30 C 10.575428 9.796367 7.606618 6.570268 6.119211 31 C 14.268197 13.502950 11.268611 10.247573 9.817601 32 H 1.080240 3.137377 4.463145 4.870842 5.412783 33 H 3.151287 1.079551 2.875824 4.062024 4.425304 34 H 5.110843 5.455465 4.160084 2.758308 2.217691 35 H 7.347026 6.895356 6.352689 5.385867 3.812646 36 H 5.942566 4.881507 2.756791 2.175434 2.211868 37 H 9.280279 9.329268 7.031061 5.733540 5.866021 38 H 11.216821 10.978823 8.584297 7.387203 7.378831 39 H 13.423966 12.994245 10.615649 9.476136 9.294976 40 H 12.359807 11.379276 9.330301 8.420081 7.827152 41 H 9.896454 8.990590 6.912641 5.949621 5.389613 42 H 4.146555 2.666689 1.086079 2.177712 2.915332 43 H 3.904358 3.175874 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639115 3.741094 4.073775 3.658356 2.644541 22 C 3.098244 4.146151 4.664316 4.598909 3.857677 23 C 4.748979 5.607440 6.339028 6.638829 6.124094 24 C 4.809770 5.543483 5.970050 6.148296 5.720236 25 C 6.041484 6.588785 6.822971 7.024727 6.759736 26 C 7.159079 7.707334 8.050823 8.348234 8.088515 27 C 8.344850 8.780634 8.989579 9.289145 9.132428 28 C 8.572187 8.888471 8.870391 9.091367 9.043693 29 C 7.673847 7.948316 7.781455 7.900434 7.884848 30 C 6.367279 6.747521 6.681172 6.777115 6.655240 31 C 9.927145 10.166431 10.062790 10.287641 10.315216 32 H 5.548443 6.176924 6.868081 6.524739 5.706275 33 H 5.513147 6.114044 6.002584 4.919973 3.920979 34 H 1.082049 2.112227 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477920 4.394929 4.392602 3.714910 2.709140 37 H 5.579770 6.383573 7.202152 7.607323 7.135650 38 H 7.262906 7.902125 8.425119 8.775510 8.434702 39 H 9.230576 9.676659 9.956441 10.306275 10.140983 40 H 8.131055 8.300778 7.946976 7.990761 8.072775 41 H 5.774532 6.114220 5.893003 5.864625 5.764156 42 H 4.309027 5.251014 5.278469 4.281196 2.974664 43 H 4.676381 5.872923 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721089 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409673 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950452 3.765420 2.422056 30 C 5.133134 4.137117 3.768406 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295728 7.319562 9.048610 9.454143 10.879509 33 H 5.003220 6.456378 8.792679 8.603403 9.779680 34 H 2.953773 3.063594 4.300271 4.664211 5.988462 35 H 4.922235 5.323838 6.752785 6.298458 6.962204 36 H 1.085130 2.130199 4.480236 3.913996 4.953055 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288261 4.840344 2.737469 2.738096 2.162736 39 H 8.220318 6.865147 5.070783 4.653169 3.404471 40 H 6.953861 6.157731 5.889772 4.632817 3.404746 41 H 4.484829 3.744484 4.035275 2.679132 2.147664 42 H 2.758846 4.154229 6.486017 6.219159 7.372824 43 H 3.082751 4.119796 6.095453 6.159425 7.451193 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913054 13.228269 13.598820 12.713572 11.341183 33 H 11.051026 12.175632 12.169922 11.034645 9.786549 34 H 6.961551 8.220332 8.621871 7.868465 6.543211 35 H 8.143692 8.961625 8.749872 7.670269 6.702932 36 H 6.254994 7.325198 7.327613 6.258517 4.970858 37 H 2.922594 4.252579 5.282394 5.303587 4.304206 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613344 9.735867 9.783574 8.717107 7.449058 43 H 8.517911 9.746559 10.031483 9.150079 7.832230 31 32 33 34 35 31 C 0.000000 32 H 15.006335 0.000000 33 H 13.458672 4.166948 0.000000 34 H 10.008338 5.504243 6.080753 0.000000 35 H 9.851854 7.882496 6.996998 4.191179 0.000000 36 H 8.645733 6.865465 4.864486 3.963297 5.177171 37 H 6.622025 9.745325 9.771021 5.005280 7.556364 38 H 4.582951 11.781791 11.257496 6.905970 8.587807 39 H 2.675670 14.045799 13.147912 9.025635 9.915811 40 H 2.676301 13.175516 11.220870 8.449661 7.757637 41 H 4.595917 10.706319 8.914761 6.106184 5.945066 42 H 11.092395 5.195673 2.573302 4.785175 6.271881 43 H 11.396393 4.810910 3.530613 4.754018 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591406 2.279745 0.000000 39 H 8.313980 4.705974 2.453818 0.000000 40 H 6.590301 6.321182 4.956552 4.303159 0.000000 41 H 4.194362 4.776273 4.296246 4.955347 2.475364 42 H 2.491824 7.491433 8.824394 10.690026 8.997271 43 H 3.227441 6.971402 8.518713 10.596897 9.608719 41 42 43 41 H 0.000000 42 H 6.657301 0.000000 43 H 7.234686 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258409 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8522705331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181231379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000002 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2425 2270. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2430 2003. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001334 -0.000000296 -0.000000097 2 9 -0.000000280 -0.000001677 0.000000032 3 9 -0.000001218 0.000001143 0.000000064 4 8 0.000001149 0.000000720 -0.000000131 5 1 0.000001213 0.000000755 -0.000000099 6 7 0.000000231 0.000002069 -0.000000130 7 7 0.000000691 0.000001701 -0.000000042 8 7 0.000000322 0.000001748 -0.000000182 9 7 -0.000000006 -0.000000121 -0.000000039 10 7 -0.000000991 -0.000001995 0.000000070 11 6 0.000000671 0.000001432 0.000000047 12 6 -0.000000227 0.000002044 0.000000226 13 6 0.000000183 0.000001734 -0.000000043 14 6 0.000000232 0.000000771 -0.000000054 15 6 -0.000000126 0.000000317 0.000000163 16 6 -0.000000029 -0.000000455 -0.000000027 17 6 -0.000000404 -0.000001107 -0.000000013 18 6 -0.000001227 -0.000000650 0.000000103 19 6 -0.000001600 -0.000000351 0.000000144 20 6 -0.000001022 0.000000530 0.000000084 21 6 0.000000093 0.000000597 -0.000000062 22 6 0.000000380 0.000000114 -0.000000063 23 6 0.000001232 -0.000000688 -0.000000098 24 6 0.000000459 -0.000000623 -0.000000002 25 6 0.000000175 -0.000000861 -0.000000018 26 6 0.000000667 -0.000001216 -0.000000103 27 6 0.000000339 -0.000001572 -0.000000018 28 6 -0.000000413 -0.000001483 -0.000000033 29 6 -0.000000887 -0.000001024 0.000000029 30 6 -0.000000605 -0.000000873 0.000000038 31 6 -0.000000819 -0.000001614 0.000000241 32 1 0.000001042 0.000001453 -0.000000137 33 1 -0.000000681 0.000002339 0.000000041 34 1 0.000000604 -0.000000620 -0.000000082 35 1 -0.000001615 -0.000001369 0.000000228 36 1 -0.000000396 0.000000875 0.000000055 37 1 0.000001657 -0.000001060 -0.000000143 38 1 0.000001247 -0.000001280 -0.000000097 39 1 0.000000702 -0.000001781 -0.000000037 40 1 -0.000001515 -0.000001019 0.000000147 41 1 -0.000000963 -0.000000527 0.000000084 42 1 -0.000000304 0.000001880 0.000000020 43 1 0.000000704 0.000002039 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002339 RMS 0.000000888 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 0.000000065 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -2.18D-11 DEPred=-1.61D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-9.04392558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938845D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00001 -0.00001 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79423 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11312 -0.00000 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0.00000 0.00000 0.00001 0.00001 -0.23586 D60 -2.57319 -0.00000 0.00000 0.00000 0.00000 -2.57319 D61 2.28093 0.00000 0.00000 0.00000 0.00000 2.28093 D62 -0.05639 -0.00000 0.00000 -0.00000 -0.00000 -0.05640 D63 3.12898 0.00000 0.00000 0.00000 0.00000 3.12899 D64 -0.20703 -0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D66 2.91803 -0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.84899 -0.00000 0.00000 0.00001 0.00001 -2.84899 D68 0.46128 0.00000 0.00000 0.00001 0.00001 0.46129 D69 0.48345 0.00000 0.00000 0.00001 0.00001 0.48346 D70 -2.48946 0.00000 0.00000 0.00001 0.00001 -2.48945 D71 -0.25035 -0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71139 -0.00000 0.00000 -0.00001 -0.00001 2.71138 D73 2.79354 -0.00000 0.00000 -0.00001 -0.00001 2.79353 D74 -0.24760 -0.00000 0.00000 -0.00001 -0.00001 -0.24761 D75 -0.05205 0.00000 0.00000 0.00004 0.00004 -0.05201 D76 3.07272 -0.00000 0.00000 0.00003 0.00003 3.07275 D77 1.28435 0.00000 0.00000 0.00003 0.00003 1.28438 D78 -1.87406 -0.00000 0.00000 0.00002 0.00002 -1.87404 D79 -2.66981 0.00000 0.00000 0.00004 0.00004 -2.66977 D80 0.45496 0.00000 0.00000 0.00003 0.00003 0.45498 D81 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D82 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D83 -3.12199 -0.00000 0.00000 0.00000 0.00000 -3.12199 D84 0.00948 0.00000 0.00000 0.00000 0.00000 0.00948 D85 -2.95253 0.00000 0.00000 0.00004 0.00004 -2.95249 D86 0.18966 0.00000 0.00000 0.00004 0.00004 0.18970 D87 0.19961 0.00000 0.00000 0.00004 0.00004 0.19965 D88 -2.94138 0.00000 0.00000 0.00004 0.00004 -2.94135 D89 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 -0.00000 0.00000 -0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.106021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726254 5.241562 7.313084 2 9 0 -1.081866 8.017205 3.886857 3 9 0 3.941651 9.708342 4.064294 4 8 0 3.113902 5.632917 4.849577 5 1 0 3.282468 5.418428 3.910381 6 7 0 5.207490 7.486090 0.927566 7 7 0 4.350346 6.048717 2.434524 8 7 0 4.957709 7.084140 3.062217 9 7 0 2.066866 7.504843 8.473763 10 7 0 -0.539476 9.410683 15.374386 11 6 0 4.524242 6.338773 1.157620 12 6 0 5.457692 7.928327 2.149265 13 6 0 4.960705 7.154519 4.513450 14 6 0 3.562366 6.916844 5.053807 15 6 0 2.450004 8.030574 4.955213 16 6 0 1.092092 7.559622 4.616745 17 6 0 0.152588 8.435587 4.211272 18 6 0 0.395058 9.854207 4.354262 19 6 0 1.684734 10.264445 4.333350 20 6 0 2.693058 9.394717 4.472178 21 6 0 3.118949 7.538275 6.306805 22 6 0 2.337674 6.872034 7.368980 23 6 0 1.066156 5.465774 8.879135 24 6 0 1.345596 6.720381 9.345923 25 6 0 0.942360 7.281873 10.649957 26 6 0 0.409128 6.470522 11.659453 27 6 0 0.024267 7.012883 12.874899 28 6 0 0.175035 8.386306 13.099515 29 6 0 0.713282 9.206751 12.102103 30 6 0 1.092536 8.653109 10.889372 31 6 0 -0.220031 8.952809 14.357631 32 1 0 4.145248 5.699413 0.373719 33 1 0 5.983137 8.833367 2.414295 34 1 0 0.855983 6.507985 4.712361 35 1 0 -0.443572 10.491733 4.629392 36 1 0 3.764664 8.310633 6.711801 37 1 0 0.507943 4.673839 9.356467 38 1 0 0.300710 5.402570 11.506652 39 1 0 -0.386302 6.377457 13.651142 40 1 0 0.830704 10.269923 12.278266 41 1 0 1.509732 9.282273 10.112418 42 1 0 5.360173 8.120800 4.807210 43 1 0 5.603745 6.364744 4.909692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227692 0.000000 3 F 5.951029 5.303505 0.000000 4 O 2.854399 4.920989 4.232130 0.000000 5 H 3.745861 5.079529 4.342992 0.978013 0.000000 6 N 7.611291 6.971047 4.047198 4.816589 4.108299 7 N 5.598008 5.957612 4.026914 2.744842 1.927635 8 N 5.648652 6.166613 2.987133 2.949632 2.510062 9 N 2.566249 5.587194 5.273864 4.211308 5.162875 10 N 9.354128 11.584442 12.169112 11.763941 12.726696 11 C 6.849988 6.457114 4.488001 4.014702 3.157012 12 C 6.914287 6.767049 3.022279 4.248993 3.759351 13 C 4.686047 6.135921 2.786077 2.416389 2.488812 14 C 3.358901 4.913396 2.985875 1.375245 1.905523 15 C 3.723165 3.689942 2.415296 2.490116 2.933936 16 C 3.611898 2.338421 3.611397 2.802521 3.143472 17 C 4.722230 1.343193 3.999813 4.126957 4.357744 18 C 5.639433 2.402987 3.561416 5.045467 5.311337 19 C 5.840368 3.592147 2.339940 4.874430 5.120112 20 C 5.123881 4.060813 1.350450 3.804035 4.058805 21 C 2.868291 4.871588 3.227210 2.398735 3.203645 22 C 1.742240 5.012969 4.640941 2.912960 3.868788 23 C 1.714210 6.003885 7.032108 4.523112 5.440845 24 C 2.542487 6.113569 6.600229 4.952436 5.915377 25 C 3.988995 7.097727 7.632461 6.409295 7.373631 26 C 4.704900 8.064027 8.980458 7.375079 8.331333 27 C 6.080142 9.111371 10.011901 8.709532 9.670613 28 C 6.765980 9.305326 9.877773 9.180391 10.144192 29 C 6.299487 8.492811 8.676424 8.434121 9.383838 30 C 4.982981 7.359865 7.470788 7.048874 7.997831 31 C 8.196769 10.547759 11.128486 10.608482 11.571706 32 H 7.363148 6.710963 5.452826 4.593626 3.651207 33 H 7.417564 7.262839 2.766901 4.940241 4.603661 34 H 3.020754 2.591228 4.492619 2.425442 2.778154 35 H 6.282885 2.661215 4.490348 6.025960 6.335517 36 H 3.733076 5.617407 2.999034 3.325889 4.055283 37 H 2.445814 6.604712 8.071162 5.293667 6.157293 38 H 4.432168 8.173684 9.337282 7.230752 8.160544 39 H 6.776734 9.925414 11.033296 9.501227 10.452849 40 H 7.123164 8.896539 8.801290 9.049876 9.978460 41 H 4.920417 6.861078 6.532654 6.602171 7.519120 42 H 5.270179 6.508276 2.254865 3.352177 3.524766 43 H 4.698166 6.962343 3.828433 2.595862 2.698604 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173675 6.618684 6.149699 0.000000 10 N 15.666598 14.235631 13.682886 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805405 15.401114 12 C 1.323149 2.200119 1.340192 7.188624 14.596823 13 C 3.609627 2.432543 1.452941 4.917430 12.381527 14 C 4.478430 2.869703 2.437499 3.778672 11.382386 15 C 4.911429 3.727322 3.281426 3.578181 10.927070 16 C 5.527382 4.202516 4.193523 3.978664 11.036996 17 C 6.102155 5.145400 5.122101 4.764407 11.226972 18 C 6.364725 5.814761 5.491852 5.028394 11.068569 19 C 5.632800 5.336984 4.737350 4.990436 11.295154 20 C 4.746525 4.253746 3.529221 4.469499 11.371353 21 C 5.770697 4.327780 3.756944 2.409088 9.955452 22 C 7.078469 5.392361 5.045571 1.301664 8.877458 23 C 9.190199 7.256633 7.183301 2.307281 7.767152 24 C 9.293507 7.566180 7.257041 1.377053 6.865391 25 C 10.618754 8.979330 8.586963 2.459685 5.389610 26 C 11.799536 10.040439 9.745695 3.737182 4.831680 27 C 13.031826 11.342222 10.983290 4.876908 3.509229 28 C 13.201982 11.689293 11.194506 5.074799 2.595171 29 C 12.166711 10.801087 10.209808 4.230075 3.509819 30 C 10.841235 9.427653 8.869362 2.846578 4.832466 31 C 14.559392 13.095135 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147452 33 H 2.151080 3.228110 2.128638 7.336164 14.520391 34 H 5.849528 4.196432 4.458597 4.075304 11.137852 35 H 7.394045 6.894888 6.575831 5.477499 10.799665 36 H 6.018222 4.873847 4.030770 2.576107 9.735303 37 H 10.051909 8.035399 8.076358 3.350222 7.729821 38 H 11.846292 9.955931 9.788964 4.091122 5.632961 39 H 13.943061 12.180164 11.882053 5.839031 3.491918 40 H 12.479759 11.274117 10.588529 4.862922 3.493086 41 H 10.062862 8.801990 8.150194 2.480897 5.648368 42 H 3.934184 3.308008 2.069212 4.966778 12.171067 43 H 4.155931 2.792371 2.085200 5.148975 12.511065 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536758 0.000000 14 C 4.054582 3.612716 1.517837 0.000000 15 C 4.646113 4.114607 2.695598 1.577169 0.000000 16 C 5.023512 5.028207 3.891137 2.589680 1.476577 17 C 5.729988 5.714307 4.985021 3.826621 2.448592 18 C 6.294994 5.848187 5.306486 4.375992 2.812398 19 C 5.793010 4.945997 4.520627 3.905252 2.441830 20 C 4.866038 3.897361 3.187855 2.689580 1.467408 21 C 5.470627 4.786125 2.599127 1.467242 1.586394 22 C 6.606545 6.172171 3.887691 2.619524 2.679758 23 C 8.505425 8.404814 6.089218 4.792682 4.887779 24 C 8.791912 8.376178 6.050644 4.834763 4.713243 25 C 10.189395 9.647170 7.336214 6.189877 5.938320 26 C 11.280071 10.865397 8.500004 7.333258 7.179537 27 C 12.569758 12.058166 9.710938 8.584687 8.345137 28 C 12.873105 12.166519 9.906587 8.852500 8.463550 29 C 11.938610 11.099674 8.935319 7.939737 7.448330 30 C 10.575432 9.796396 7.606635 6.570274 6.119192 31 C 14.268201 13.502973 11.268619 10.247576 9.817589 32 H 1.080240 3.137376 4.463146 4.870843 5.412786 33 H 3.151286 1.079552 2.875822 4.062045 4.425356 34 H 5.110865 5.455507 4.160086 2.758307 2.217691 35 H 7.347070 6.895433 6.352689 5.385860 3.812643 36 H 5.942568 4.881520 2.756785 2.175435 2.211869 37 H 9.280288 9.329280 7.031051 5.733538 5.866029 38 H 11.216825 10.978826 8.584274 7.387195 7.378836 39 H 13.423972 12.994254 10.615636 9.476133 9.294977 40 H 12.359811 11.379312 9.330328 8.420091 7.827127 41 H 9.896457 8.990626 6.912670 5.949631 5.389585 42 H 4.146553 2.666688 1.086080 2.177712 2.915327 43 H 3.904362 3.175859 1.092818 2.119626 3.566952 16 17 18 19 20 16 C 0.000000 17 C 1.346992 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783452 2.388953 1.353513 0.000000 20 C 2.439583 2.728002 2.346453 1.338812 0.000000 21 C 2.639112 3.741086 4.073764 3.658347 2.644544 22 C 3.098234 4.146133 4.664295 4.598895 3.857680 23 C 4.748983 5.607436 6.339021 6.638828 6.124105 24 C 4.809752 5.543451 5.970015 6.148276 5.720238 25 C 6.041458 6.588738 6.822919 7.024698 6.759734 26 C 7.159072 7.707314 8.050797 8.348222 8.088521 27 C 8.344836 8.780603 8.989542 9.289126 9.132431 28 C 8.572152 8.888408 8.870321 9.091328 9.043687 29 C 7.673794 7.948226 7.781357 7.900377 7.884833 30 C 6.367226 6.747433 6.681077 6.777059 6.655226 31 C 9.927109 10.166364 10.062716 10.287600 10.315209 32 H 5.548461 6.176956 6.868112 6.524748 5.706269 33 H 5.513214 6.114135 6.002684 4.920063 3.921047 34 H 1.082050 2.112227 3.396747 3.865420 3.430125 35 H 3.309939 2.181277 1.088777 2.160783 3.326651 36 H 3.477919 4.394923 4.392591 3.714905 2.709149 37 H 5.579779 6.383577 7.202153 7.607326 7.135664 38 H 7.262918 7.902133 8.425121 8.775513 8.434714 39 H 9.230574 9.676645 9.956420 10.306265 10.140990 40 H 8.130988 8.300665 7.946852 7.990688 8.072754 41 H 5.774459 6.114103 5.892875 5.864547 5.764131 42 H 4.309027 5.251016 5.278469 4.281193 2.974662 43 H 4.676384 5.872928 6.294067 5.558641 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705448 4.229660 32 H 6.295730 7.319566 9.048618 9.454146 10.879510 33 H 5.003246 6.456402 8.792697 8.603428 9.779708 34 H 2.953771 3.063587 4.300276 4.664196 5.988439 35 H 4.922213 5.323805 6.752766 6.298403 6.962127 36 H 1.085130 2.130200 4.480235 3.914000 4.953062 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288253 4.840339 2.737472 2.738095 2.162735 39 H 8.220314 6.865144 5.070784 4.653168 3.404471 40 H 6.953870 6.157735 5.889769 4.632817 3.404746 41 H 4.484841 3.744488 4.035271 2.679132 2.147664 42 H 2.758841 4.154225 6.486009 6.219158 7.372826 43 H 3.082744 4.119789 6.095435 6.159420 7.451193 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913059 13.228273 13.598819 12.713567 11.341179 33 H 11.051043 12.175653 12.169956 11.034691 9.786593 34 H 6.961549 8.220322 8.621840 7.868417 6.543163 35 H 8.143647 8.961565 8.749770 7.670130 6.702799 36 H 6.254989 7.325197 7.327623 6.258539 4.970882 37 H 2.922597 4.252580 5.282390 5.303581 4.304200 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613332 9.735861 9.783582 8.717130 7.449079 43 H 8.517893 9.746547 10.031491 9.150104 7.832254 31 32 33 34 35 31 C 0.000000 32 H 15.006333 0.000000 33 H 13.458708 4.166948 0.000000 34 H 10.008306 5.504259 6.080807 0.000000 35 H 9.851745 7.882535 6.997100 4.191178 0.000000 36 H 8.645744 6.865464 4.864507 3.963297 5.177149 37 H 6.622021 9.745335 9.771037 5.005291 7.556355 38 H 4.582951 11.781799 11.257500 6.905987 8.587796 39 H 2.675669 14.045805 13.147926 9.025636 9.915771 40 H 2.676302 13.175508 11.220926 8.449600 7.757464 41 H 4.595917 10.706311 8.914817 6.106118 5.944894 42 H 11.092405 5.195671 2.573301 4.785174 6.271874 43 H 11.396403 4.810917 3.530587 4.754019 7.326708 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591390 2.279757 0.000000 39 H 8.313973 4.705977 2.453819 0.000000 40 H 6.590332 6.321174 4.956552 4.303159 0.000000 41 H 4.194401 4.776265 4.296245 4.955347 2.475364 42 H 2.491817 7.491423 8.824368 10.690012 8.997305 43 H 3.227429 6.971382 8.518677 10.596875 9.608758 41 42 43 41 H 0.000000 42 H 6.657338 0.000000 43 H 7.234727 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258413 0.0643662 0.0619600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8520566216 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8179092335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000012 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2862 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001292 -0.000000267 -0.000000193 2 9 -0.000000215 -0.000001662 0.000000002 3 9 -0.000001229 0.000001012 0.000000145 4 8 0.000000969 0.000000603 0.000000017 5 1 0.000001245 0.000000920 -0.000000124 6 7 -0.000000123 0.000001921 0.000000204 7 7 0.000001580 0.000001087 -0.000000228 8 7 -0.000000103 0.000002094 0.000000087 9 7 0.000000125 -0.000000146 0.000000158 10 7 -0.000001040 -0.000001868 0.000000104 11 6 0.000000223 0.000001793 -0.000000271 12 6 0.000000155 0.000002011 0.000000016 13 6 0.000000160 0.000001669 -0.000000089 14 6 0.000000661 0.000000979 -0.000000153 15 6 -0.000000310 0.000000232 -0.000000276 16 6 0.000000077 -0.000000595 0.000000100 17 6 -0.000000659 -0.000000758 0.000000141 18 6 -0.000001296 -0.000001158 0.000000069 19 6 -0.000001376 0.000000058 0.000000105 20 6 -0.000000926 0.000000396 0.000000277 21 6 -0.000000238 0.000000503 0.000000084 22 6 0.000000547 -0.000000045 0.000000009 23 6 0.000001214 -0.000000721 -0.000000131 24 6 0.000000494 -0.000000532 -0.000000079 25 6 0.000000184 -0.000000853 -0.000000052 26 6 0.000000628 -0.000001219 0.000000013 27 6 0.000000332 -0.000001451 -0.000000030 28 6 -0.000000469 -0.000001305 0.000000110 29 6 -0.000000931 -0.000001193 0.000000136 30 6 -0.000000586 -0.000000744 0.000000077 31 6 -0.000000678 -0.000001940 -0.000000072 32 1 0.000001068 0.000001428 -0.000000102 33 1 -0.000000710 0.000002425 0.000000055 34 1 0.000000595 -0.000000641 -0.000000032 35 1 -0.000001664 -0.000001311 0.000000105 36 1 -0.000000453 0.000000971 -0.000000011 37 1 0.000001622 -0.000001036 -0.000000183 38 1 0.000001217 -0.000001288 -0.000000117 39 1 0.000000681 -0.000001767 -0.000000074 40 1 -0.000001499 -0.000001020 0.000000136 41 1 -0.000000942 -0.000000541 0.000000090 42 1 -0.000000327 0.000001936 0.000000022 43 1 0.000000707 0.000002021 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000085 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 5.91D-12 DEPred=-4.11D-11 R=-1.44D-01 Trust test=-1.44D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.28467734D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938850D-03 Quartic linear search produced a step of -0.57880. Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05239 0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 -0.00000 -0.00000 2.77269 R23 2.79033 0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 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A6 2.09529 0.00000 -0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 0.00000 1.94935 A9 2.00031 -0.00000 -0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 -0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 -0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 -0.00000 0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 -0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 0.00000 1.90549 A21 1.97550 0.00000 -0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 -0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 -0.00000 0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 -0.00000 0.00000 -0.00000 2.11406 A25 2.11311 0.00000 0.00000 0.00000 0.00000 2.11311 A26 2.02385 0.00000 -0.00000 -0.00000 -0.00000 2.02385 A27 2.16545 -0.00000 -0.00000 -0.00000 -0.00000 2.16545 A28 1.95344 0.00000 0.00000 0.00000 0.00000 1.95344 A29 2.07614 -0.00000 0.00000 -0.00000 0.00000 2.07614 A30 2.09335 -0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09788 -0.00000 -0.00000 0.00000 -0.00000 2.09788 A32 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 A33 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10733 0.00000 -0.00000 -0.00000 -0.00000 2.10733 A35 2.07543 0.00000 -0.00000 0.00000 -0.00000 2.07543 A36 2.08424 0.00000 0.00000 -0.00000 0.00000 2.08424 A37 2.04374 0.00000 0.00000 0.00000 0.00000 2.04375 A38 2.06031 -0.00000 -0.00000 -0.00000 -0.00000 2.06031 A39 2.16561 -0.00000 -0.00000 -0.00000 -0.00000 2.16561 A40 2.11663 -0.00000 -0.00000 -0.00000 -0.00000 2.11662 A41 2.05834 -0.00000 -0.00000 -0.00000 -0.00000 2.05834 A42 2.11082 0.00000 -0.00000 -0.00000 -0.00000 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3.13401 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 0.00000 -0.00000 0.00000 -0.00700 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 -0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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=-2.811787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726238 5.241569 7.313079 2 9 0 -1.081857 8.017181 3.886820 3 9 0 3.941653 9.708348 4.064321 4 8 0 3.113910 5.632918 4.849583 5 1 0 3.282485 5.418425 3.910389 6 7 0 5.207462 7.486105 0.927570 7 7 0 4.350370 6.048706 2.434534 8 7 0 4.957710 7.084146 3.062223 9 7 0 2.066870 7.504842 8.473769 10 7 0 -0.539458 9.410681 15.374397 11 6 0 4.524245 6.338771 1.157629 12 6 0 5.457665 7.928346 2.149268 13 6 0 4.960708 7.154525 4.513455 14 6 0 3.562369 6.916847 5.053812 15 6 0 2.450001 8.030572 4.955212 16 6 0 1.092095 7.559613 4.616736 17 6 0 0.152592 8.435571 4.211245 18 6 0 0.395053 9.854192 4.354225 19 6 0 1.684727 10.264441 4.333330 20 6 0 2.693053 9.394716 4.472179 21 6 0 3.118945 7.538278 6.306807 22 6 0 2.337672 6.872036 7.368983 23 6 0 1.066143 5.465780 8.879131 24 6 0 1.345594 6.720382 9.345926 25 6 0 0.942362 7.281873 10.649962 26 6 0 0.409103 6.470526 11.659446 27 6 0 0.024246 7.012887 12.874895 28 6 0 0.175046 8.386304 13.099523 29 6 0 0.713321 9.206744 12.102122 30 6 0 1.092570 8.653104 10.889390 31 6 0 -0.220016 8.952806 14.357641 32 1 0 4.145262 5.699401 0.373730 33 1 0 5.983088 8.833400 2.414295 34 1 0 0.855989 6.507975 4.712358 35 1 0 -0.443585 10.491716 4.629335 36 1 0 3.764654 8.310642 6.711803 37 1 0 0.507924 4.673847 9.356460 38 1 0 0.300657 5.402579 11.506636 39 1 0 -0.386345 6.377465 13.651129 40 1 0 0.830767 10.269912 12.278295 41 1 0 1.509787 9.282264 10.112444 42 1 0 5.360173 8.120807 4.807215 43 1 0 5.603750 6.364752 4.909697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227683 0.000000 3 F 5.951018 5.303509 0.000000 4 O 2.854401 4.920984 4.232130 0.000000 5 H 3.745862 5.079525 4.342998 0.978013 0.000000 6 N 7.611281 6.970993 4.047201 4.816580 4.108290 7 N 5.598013 5.957610 4.026938 2.744845 1.927636 8 N 5.648653 6.166595 2.987141 2.949630 2.510058 9 N 2.566249 5.587224 5.273849 4.211307 5.162875 10 N 9.354128 11.584492 12.169091 11.763940 12.726697 11 C 6.849983 6.457084 4.488020 4.014698 3.157007 12 C 6.914280 6.767003 3.022271 4.248985 3.759343 13 C 4.686053 6.135914 2.786074 2.416388 2.488808 14 C 3.358902 4.913394 2.985871 1.375245 1.905523 15 C 3.723158 3.689940 2.415294 2.490116 2.933939 16 C 3.611888 2.338421 3.611400 2.802518 3.143473 17 C 4.722222 1.343193 3.999817 4.126953 4.357741 18 C 5.639429 2.402986 3.561416 5.045465 5.311335 19 C 5.840365 3.592150 2.339940 4.874431 5.120114 20 C 5.123873 4.060813 1.350450 3.804034 4.058808 21 C 2.868291 4.871594 3.227197 2.398734 3.203645 22 C 1.742240 5.012982 4.640928 2.912959 3.868788 23 C 1.714210 6.003892 7.032094 4.523112 5.440846 24 C 2.542488 6.113595 6.600213 4.952436 5.915378 25 C 3.988996 7.097762 7.632443 6.409295 7.373632 26 C 4.704900 8.064045 8.980442 7.375080 8.331334 27 C 6.080143 9.111397 10.011883 8.709533 9.670614 28 C 6.765980 9.305373 9.877754 9.180391 10.144194 29 C 6.299488 8.492874 8.676404 8.434120 9.383840 30 C 4.982981 7.359926 7.470769 7.048872 7.997832 31 C 8.196769 10.547808 11.128467 10.608481 11.571707 32 H 7.363142 6.710937 5.452850 4.593623 3.651204 33 H 7.417555 7.262782 2.766871 4.940232 4.603652 34 H 3.020740 2.591228 4.492623 2.425441 2.778157 35 H 6.282886 2.661212 4.490347 6.025960 6.335516 36 H 3.733080 5.617412 2.999012 3.325888 4.055283 37 H 2.445813 6.604714 8.071148 5.293668 6.157294 38 H 4.432169 8.173683 9.337267 7.230754 8.160546 39 H 6.776735 9.925428 11.033279 9.501228 10.452850 40 H 7.123164 8.896617 8.801270 9.049874 9.978461 41 H 4.920418 6.861155 6.532635 6.602169 7.519122 42 H 5.270186 6.508274 2.254857 3.352176 3.524763 43 H 4.698179 6.962337 3.828428 2.595861 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173664 6.618690 6.149697 0.000000 10 N 15.666585 14.235636 13.682882 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401111 12 C 1.323149 2.200119 1.340192 7.188613 14.596809 13 C 3.609627 2.432542 1.452941 4.917428 12.381523 14 C 4.478421 2.869710 2.437498 3.778671 11.382384 15 C 4.911409 3.727334 3.281423 3.578187 10.927075 16 C 5.527350 4.202523 4.193514 3.978679 11.037015 17 C 6.102108 5.145402 5.122086 4.764433 11.227009 18 C 6.364675 5.814763 5.491836 5.028425 11.068613 19 C 5.632762 5.336993 4.737341 4.990456 11.295179 20 C 4.746504 4.253760 3.529218 4.469502 11.371356 21 C 5.770686 4.327786 3.756943 2.409087 9.955450 22 C 7.078458 5.392366 5.045570 1.301664 8.877457 23 C 9.190188 7.256637 7.183302 2.307281 7.767153 24 C 9.293496 7.566186 7.257040 1.377053 6.865391 25 C 10.618742 8.979336 8.586961 2.459685 5.389610 26 C 11.799526 10.040445 9.745697 3.737184 4.831680 27 C 13.031816 11.342228 10.983291 4.876909 3.509229 28 C 13.201970 11.689298 11.194503 5.074799 2.595171 29 C 12.166697 10.801092 10.209801 4.230073 3.509819 30 C 10.841221 9.427658 8.869356 2.846576 4.832466 31 C 14.559379 13.095140 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147452 33 H 2.151080 3.228111 2.128638 7.336147 14.520369 34 H 5.849502 4.196440 4.458591 4.075314 11.137866 35 H 7.393990 6.894889 6.575817 5.477543 10.799731 36 H 6.018214 4.873853 4.030770 2.576103 9.735297 37 H 10.051897 8.035402 8.076358 3.350222 7.729823 38 H 11.846284 9.955937 9.788970 4.091125 5.632961 39 H 13.943052 12.180170 11.882056 5.839032 3.491919 40 H 12.479743 11.274122 10.588520 4.862920 3.493084 41 H 10.062847 8.801995 8.150185 2.480893 5.648367 42 H 3.934185 3.308009 2.069213 4.966777 12.171062 43 H 4.155937 2.792361 2.085199 5.148973 12.511060 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612707 1.517837 0.000000 15 C 4.646108 4.114586 2.695600 1.577171 0.000000 16 C 5.023498 5.028177 3.891135 2.589679 1.476576 17 C 5.729964 5.714265 4.985016 3.826620 2.448591 18 C 6.294970 5.848141 5.306483 4.375992 2.812398 19 C 5.792998 4.945960 4.520627 3.905255 2.441833 20 C 4.866036 3.897337 3.187855 2.689580 1.467407 21 C 5.470624 4.786115 2.599129 1.467242 1.586395 22 C 6.606542 6.172161 3.887693 2.619524 2.679760 23 C 8.505421 8.404805 6.089222 4.792682 4.887777 24 C 8.791909 8.376168 6.050645 4.834763 4.713245 25 C 10.189392 9.647159 7.336214 6.189876 5.938324 26 C 11.280068 10.865390 8.500009 7.333259 7.179538 27 C 12.569755 12.058158 9.710942 8.584688 8.345139 28 C 12.873103 12.166506 9.906584 8.852498 8.463555 29 C 11.938608 11.099658 8.935310 7.939734 7.448339 30 C 10.575429 9.796380 7.606627 6.570271 6.119202 31 C 14.268199 13.502960 11.268615 10.247575 9.817594 32 H 1.080240 3.137377 4.463145 4.870843 5.412786 33 H 3.151287 1.079551 2.875823 4.062033 4.425325 34 H 5.110854 5.455484 4.160085 2.758308 2.217691 35 H 7.347043 6.895386 6.352689 5.385865 3.812645 36 H 5.942567 4.881512 2.756789 2.175434 2.211868 37 H 9.280282 9.329272 7.031056 5.733538 5.866025 38 H 11.216822 10.978823 8.584286 7.387199 7.378833 39 H 13.423968 12.994248 10.615643 9.476134 9.294976 40 H 12.359809 11.379293 9.330315 8.420086 7.827139 41 H 9.896455 8.990606 6.912655 5.949626 5.389599 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904359 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741091 4.073772 3.658354 2.644542 22 C 3.098240 4.146146 4.664310 4.598906 3.857678 23 C 4.748981 5.607441 6.339029 6.638832 6.124100 24 C 4.809762 5.543471 5.970039 6.148290 5.720237 25 C 6.041471 6.588765 6.822951 7.024717 6.759735 26 C 7.159075 7.707328 8.050816 8.348232 8.088518 27 C 8.344843 8.780622 8.989567 9.289140 9.132429 28 C 8.572169 8.888443 8.870363 9.091352 9.043689 29 C 7.673821 7.948275 7.781413 7.900410 7.884840 30 C 6.367253 6.747481 6.681131 6.777092 6.655233 31 C 9.927127 10.166401 10.062759 10.287625 10.315212 32 H 5.548452 6.176937 6.868093 6.524741 5.706273 33 H 5.513175 6.114081 6.002623 4.920008 3.921007 34 H 1.082050 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394927 4.392599 3.714910 2.709143 37 H 5.579775 6.383578 7.202157 7.607328 7.135656 38 H 7.262913 7.902133 8.425126 8.775515 8.434708 39 H 9.230575 9.676655 9.956436 10.306274 10.140987 40 H 8.131021 8.300725 7.946921 7.990729 8.072764 41 H 5.774496 6.114166 5.892946 5.864591 5.764144 42 H 4.309027 5.251015 5.278470 4.281195 2.974663 43 H 4.676382 5.872925 6.294065 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721087 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950451 3.765419 2.422056 30 C 5.133137 4.137118 3.768404 2.486305 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295729 7.319564 9.048613 9.454144 10.879510 33 H 5.003230 6.456388 8.792686 8.603413 9.779692 34 H 2.953771 3.063590 4.300272 4.664202 5.988449 35 H 4.922228 5.323828 6.752783 6.298440 6.962175 36 H 1.085130 2.130200 4.480236 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288257 4.840342 2.737470 2.738096 2.162736 39 H 8.220316 6.865146 5.070784 4.653168 3.404471 40 H 6.953866 6.157733 5.889771 4.632817 3.404746 41 H 4.484835 3.744486 4.035273 2.679132 2.147664 42 H 2.758844 4.154227 6.486013 6.219158 7.372825 43 H 3.082748 4.119792 6.095443 6.159423 7.451193 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913057 13.228270 13.598819 12.713570 11.341181 33 H 11.051032 12.175641 12.169937 11.034665 9.786568 34 H 6.961548 8.220325 8.621853 7.868439 6.543185 35 H 8.143679 8.961605 8.749832 7.670211 6.702877 36 H 6.254992 7.325198 7.327618 6.258528 4.970870 37 H 2.922596 4.252579 5.282392 5.303584 4.304203 38 H 1.084262 2.131109 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735865 9.783578 8.717119 7.449069 43 H 8.517902 9.746554 10.031488 9.150092 7.832242 31 32 33 34 35 31 C 0.000000 32 H 15.006334 0.000000 33 H 13.458688 4.166948 0.000000 34 H 10.008320 5.504253 6.080777 0.000000 35 H 9.851810 7.882510 6.997038 4.191178 0.000000 36 H 8.645739 6.865465 4.864494 3.963296 5.177164 37 H 6.622023 9.745329 9.771027 5.005283 7.556367 38 H 4.582951 11.781795 11.257497 6.905977 8.587811 39 H 2.675670 14.045802 13.147918 9.025633 9.915801 40 H 2.676301 13.175512 11.220895 8.449628 7.757562 41 H 4.595917 10.706315 8.914786 6.106150 5.944991 42 H 11.092401 5.195672 2.573302 4.785175 6.271878 43 H 11.396399 4.810912 3.530603 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591398 2.279751 0.000000 39 H 8.313977 4.705976 2.453818 0.000000 40 H 6.590316 6.321178 4.956552 4.303159 0.000000 41 H 4.194381 4.776269 4.296246 4.955347 2.475364 42 H 2.491821 7.491428 8.824381 10.690020 8.997289 43 H 3.227436 6.971391 8.518695 10.596887 9.608739 41 42 43 41 H 0.000000 42 H 6.657320 0.000000 43 H 7.234707 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258411 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8521524401 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8180050509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000007 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000006 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1976 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1751 1300. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001362 -0.000000288 -0.000000094 2 9 -0.000000235 -0.000001650 0.000000052 3 9 -0.000001243 0.000001119 0.000000058 4 8 0.000001073 0.000000589 -0.000000078 5 1 0.000001202 0.000000787 -0.000000132 6 7 0.000000002 0.000001965 -0.000000011 7 7 0.000000730 0.000001514 -0.000000078 8 7 0.000000264 0.000001746 0.000000021 9 7 0.000000014 -0.000000142 0.000000004 10 7 -0.000001033 -0.000001970 0.000000035 11 6 0.000000750 0.000001687 -0.000000102 12 6 -0.000000108 0.000002037 -0.000000025 13 6 0.000000275 0.000001646 -0.000000002 14 6 0.000000425 0.000000983 -0.000000136 15 6 -0.000000255 0.000000164 0.000000024 16 6 -0.000000029 -0.000000474 -0.000000060 17 6 -0.000000462 -0.000001020 0.000000060 18 6 -0.000001291 -0.000000850 0.000000141 19 6 -0.000001524 -0.000000127 0.000000184 20 6 -0.000000927 0.000000497 0.000000047 21 6 -0.000000046 0.000000551 0.000000069 22 6 0.000000410 0.000000085 -0.000000021 23 6 0.000001161 -0.000000697 -0.000000116 24 6 0.000000538 -0.000000571 -0.000000057 25 6 0.000000183 -0.000000878 0.000000001 26 6 0.000000708 -0.000001227 -0.000000047 27 6 0.000000358 -0.000001561 -0.000000034 28 6 -0.000000440 -0.000001469 -0.000000015 29 6 -0.000000935 -0.000001049 0.000000030 30 6 -0.000000636 -0.000000823 0.000000024 31 6 -0.000000777 -0.000001653 0.000000227 32 1 0.000001033 0.000001469 -0.000000092 33 1 -0.000000675 0.000002380 0.000000060 34 1 0.000000610 -0.000000628 -0.000000071 35 1 -0.000001624 -0.000001347 0.000000200 36 1 -0.000000370 0.000000907 0.000000035 37 1 0.000001636 -0.000001063 -0.000000152 38 1 0.000001287 -0.000001293 -0.000000086 39 1 0.000000725 -0.000001786 -0.000000032 40 1 -0.000001554 -0.000001004 0.000000126 41 1 -0.000000979 -0.000000525 0.000000079 42 1 -0.000000321 0.000001923 0.000000020 43 1 0.000000716 0.000002046 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000888 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 0.000000076 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -9.09D-12 DEPred=-2.81D-11 R= 3.23D-01 Trust test= 3.23D-01 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.91066780D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22972 0.77028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 -0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77269 R23 2.79032 0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 -0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 0.00000 0.00000 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0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000032 0.000004 NO Predicted change in Energy=-5.142678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726266 5.241555 7.313087 2 9 0 -1.081855 8.017215 3.886873 3 9 0 3.941671 9.708342 4.064327 4 8 0 3.113907 5.632914 4.849575 5 1 0 3.282476 5.418425 3.910379 6 7 0 5.207437 7.486106 0.927556 7 7 0 4.350355 6.048702 2.434520 8 7 0 4.957703 7.084138 3.062209 9 7 0 2.066885 7.504834 8.473769 10 7 0 -0.539513 9.410696 15.374365 11 6 0 4.524218 6.338773 1.157615 12 6 0 5.457652 7.928340 2.149254 13 6 0 4.960712 7.154511 4.513442 14 6 0 3.562376 6.916838 5.053809 15 6 0 2.450015 8.030573 4.955225 16 6 0 1.092102 7.559626 4.616761 17 6 0 0.152602 8.435593 4.211286 18 6 0 0.395076 9.854212 4.354270 19 6 0 1.684753 10.264451 4.333363 20 6 0 2.693073 9.394717 4.472197 21 6 0 3.118968 7.538265 6.306811 22 6 0 2.337694 6.872024 7.368987 23 6 0 1.066165 5.465770 8.879136 24 6 0 1.345608 6.720375 9.345926 25 6 0 0.942365 7.281871 10.649957 26 6 0 0.409134 6.470520 11.659454 27 6 0 0.024263 7.012885 12.874895 28 6 0 0.175020 8.386310 13.099505 29 6 0 0.713266 9.206754 12.102091 30 6 0 1.092530 8.653109 10.889366 31 6 0 -0.220058 8.952817 14.357615 32 1 0 4.145226 5.699408 0.373716 33 1 0 5.983080 8.833392 2.414280 34 1 0 0.855989 6.507990 4.712381 35 1 0 -0.443554 10.491741 4.629391 36 1 0 3.764686 8.310621 6.711806 37 1 0 0.507944 4.673838 9.356465 38 1 0 0.300724 5.402567 11.506658 39 1 0 -0.386305 6.377461 13.651139 40 1 0 0.830679 10.269928 12.278250 41 1 0 1.509726 9.282272 10.112410 42 1 0 5.360184 8.120790 4.807203 43 1 0 5.603753 6.364733 4.909675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227693 0.000000 3 F 5.951022 5.303510 0.000000 4 O 2.854401 4.920985 4.232130 0.000000 5 H 3.745864 5.079532 4.342998 0.978013 0.000000 6 N 7.611279 6.970999 4.047199 4.816578 4.108286 7 N 5.598013 5.957623 4.026941 2.744845 1.927635 8 N 5.648652 6.166600 2.987140 2.949629 2.510056 9 N 2.566249 5.587192 5.273846 4.211309 5.162876 10 N 9.354127 11.584403 12.169083 11.763942 12.726696 11 C 6.849983 6.457095 4.488021 4.014696 3.157004 12 C 6.914278 6.767006 3.022269 4.248983 3.759339 13 C 4.686050 6.135916 2.786073 2.416389 2.488806 14 C 3.358901 4.913395 2.985873 1.375244 1.905523 15 C 3.723164 3.689940 2.415294 2.490117 2.933941 16 C 3.611896 2.338421 3.611400 2.802519 3.143478 17 C 4.722232 1.343193 3.999817 4.126954 4.357747 18 C 5.639439 2.402986 3.561416 5.045466 5.311339 19 C 5.840374 3.592150 2.339940 4.874432 5.120117 20 C 5.123879 4.060813 1.350450 3.804035 4.058810 21 C 2.868290 4.871591 3.227199 2.398735 3.203646 22 C 1.742240 5.012973 4.640929 2.912961 3.868790 23 C 1.714210 6.003878 7.032094 4.523113 5.440848 24 C 2.542488 6.113561 6.600211 4.952437 5.915378 25 C 3.988996 7.097710 7.632439 6.409296 7.373632 26 C 4.704901 8.064014 8.980438 7.375082 8.331335 27 C 6.080143 9.111351 10.011878 8.709534 9.670616 28 C 6.765979 9.305297 9.877746 9.180392 10.144193 29 C 6.299487 8.492778 8.676396 8.434121 9.383838 30 C 4.982980 7.359838 7.470762 7.048873 7.997831 31 C 8.196768 10.547724 11.128459 10.608482 11.571707 32 H 7.363143 6.710952 5.452851 4.593620 3.651202 33 H 7.417552 7.262781 2.766865 4.940231 4.603648 34 H 3.020747 2.591228 4.492623 2.425442 2.778164 35 H 6.282898 2.661211 4.490347 6.025962 6.335521 36 H 3.733077 5.617409 2.999016 3.325889 4.055283 37 H 2.445814 6.604700 8.071149 5.293669 6.157296 38 H 4.432170 8.173679 9.337264 7.230755 8.160548 39 H 6.776735 9.925396 11.033274 9.501230 10.452852 40 H 7.123163 8.896499 8.801260 9.049875 9.978459 41 H 4.920416 6.861047 6.532626 6.602170 7.519119 42 H 5.270182 6.508272 2.254854 3.352176 3.524761 43 H 4.698173 6.962340 3.828427 2.595864 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173662 6.618692 6.149699 0.000000 10 N 15.666581 14.235638 13.682889 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401106 12 C 1.323149 2.200119 1.340192 7.188613 14.596813 13 C 3.609627 2.432542 1.452941 4.917434 12.381539 14 C 4.478421 2.869711 2.437498 3.778672 11.382386 15 C 4.911408 3.727338 3.281424 3.578177 10.927054 16 C 5.527352 4.202532 4.193518 3.978658 11.036968 17 C 6.102112 5.145413 5.122090 4.764406 11.226940 18 C 6.364677 5.814772 5.491839 5.028399 11.068543 19 C 5.632764 5.337000 4.737344 4.990438 11.295130 20 C 4.746504 4.253766 3.529219 4.469491 11.371330 21 C 5.770685 4.327788 3.756943 2.409087 9.955451 22 C 7.078457 5.392367 5.045570 1.301664 8.877457 23 C 9.190186 7.256637 7.183302 2.307281 7.767152 24 C 9.293494 7.566186 7.257042 1.377053 6.865390 25 C 10.618739 8.979337 8.586964 2.459685 5.389610 26 C 11.799523 10.040445 9.745697 3.737182 4.831680 27 C 13.031813 11.342229 10.983293 4.876908 3.509229 28 C 13.201967 11.689300 11.194508 5.074799 2.595171 29 C 12.166694 10.801094 10.209809 4.230075 3.509818 30 C 10.841218 9.427659 8.869364 2.846579 4.832465 31 C 14.559376 13.095142 12.565324 6.476604 1.159951 32 H 2.151121 2.100237 3.131388 8.555111 16.147442 33 H 2.151080 3.228110 2.128638 7.336148 14.520376 34 H 5.849505 4.196449 4.458595 4.075292 11.137820 35 H 7.393993 6.894898 6.575819 5.477515 10.799645 36 H 6.018214 4.873854 4.030770 2.576108 9.735308 37 H 10.051895 8.035403 8.076358 3.350222 7.729819 38 H 11.846281 9.955937 9.788966 4.091120 5.632962 39 H 13.943049 12.180171 11.882056 5.839030 3.491919 40 H 12.479740 11.274124 10.588531 4.862923 3.493084 41 H 10.062844 8.801996 8.150195 2.480898 5.648366 42 H 3.934185 3.308009 2.069213 4.966783 12.171081 43 H 4.155938 2.792360 2.085199 5.148983 12.511089 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612707 1.517837 0.000000 15 C 4.646110 4.114584 2.695599 1.577172 0.000000 16 C 5.023504 5.028178 3.891136 2.589680 1.476576 17 C 5.729973 5.714267 4.985017 3.826620 2.448591 18 C 6.294977 5.848141 5.306483 4.375993 2.812398 19 C 5.793003 4.945960 4.520627 3.905256 2.441833 20 C 4.866040 3.897335 3.187854 2.689581 1.467407 21 C 5.470624 4.786114 2.599128 1.467242 1.586395 22 C 6.606541 6.172160 3.887694 2.619524 2.679758 23 C 8.505419 8.404804 6.089223 4.792682 4.887775 24 C 8.791907 8.376168 6.050649 4.834763 4.713236 25 C 10.189389 9.647160 7.336222 6.189877 5.938311 26 C 11.280066 10.865389 8.500011 7.333258 7.179530 27 C 12.569753 12.058158 9.710947 8.584688 8.345127 28 C 12.873098 12.166509 9.906597 8.852500 8.463537 29 C 11.938602 11.099663 8.935329 7.939737 7.448315 30 C 10.575424 9.796384 7.606644 6.570274 6.119179 31 C 14.268194 13.502964 11.268630 10.247577 9.817574 32 H 1.080240 3.137377 4.463145 4.870843 5.412789 33 H 3.151287 1.079552 2.875823 4.062032 4.425321 34 H 5.110861 5.455485 4.160086 2.758307 2.217691 35 H 7.347050 6.895386 6.352689 5.385865 3.812645 36 H 5.942568 4.881512 2.756787 2.175435 2.211869 37 H 9.280281 9.329271 7.031057 5.733538 5.866023 38 H 11.216821 10.978819 8.584281 7.387195 7.378831 39 H 13.423967 12.994247 10.615645 9.476134 9.294968 40 H 12.359803 11.379300 9.330340 8.420091 7.827110 41 H 9.896449 8.990613 6.912678 5.949630 5.389569 42 H 4.146554 2.666689 1.086079 2.177712 2.915327 43 H 3.904360 3.175869 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639111 3.741089 4.073771 3.658354 2.644543 22 C 3.098232 4.146137 4.664304 4.598903 3.857677 23 C 4.748973 5.607430 6.339022 6.638828 6.124098 24 C 4.809741 5.543444 5.970015 6.148275 5.720228 25 C 6.041442 6.588724 6.822912 7.024690 6.759720 26 C 7.159058 7.707303 8.050793 8.348216 8.088508 27 C 8.344818 8.780586 8.989532 9.289116 9.132416 28 C 8.572128 8.888384 8.870303 9.091311 9.043667 29 C 7.673768 7.948198 7.781335 7.900357 7.884811 30 C 6.367203 6.747409 6.681060 6.777043 6.655207 31 C 9.927083 10.166336 10.062694 10.287580 10.315188 32 H 5.548460 6.176949 6.868102 6.524749 5.706277 33 H 5.513173 6.114079 6.002619 4.920003 3.921002 34 H 1.082050 2.112228 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394926 4.392598 3.714911 2.709145 37 H 5.579768 6.383568 7.202150 7.607324 7.135655 38 H 7.262910 7.902129 8.425123 8.775512 8.434705 39 H 9.230558 9.676630 9.956411 10.306257 10.140976 40 H 8.130958 8.300631 7.946824 7.990663 8.072730 41 H 5.774433 6.114075 5.892854 5.864528 5.764110 42 H 4.309025 5.251013 5.278466 4.281192 2.974660 43 H 4.676384 5.872926 6.294065 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973845 4.409673 3.779569 2.421904 28 C 7.451624 6.309442 5.209147 4.270242 2.794439 29 C 6.492806 5.521956 4.950448 3.765419 2.422056 30 C 5.133140 4.137120 3.768401 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295730 7.319564 9.048612 9.454141 10.879505 33 H 5.003228 6.456387 8.792685 8.603413 9.779693 34 H 2.953768 3.063581 4.300261 4.664180 5.988418 35 H 4.922227 5.323822 6.752775 6.298413 6.962130 36 H 1.085130 2.130201 4.480236 3.914002 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288252 4.840338 2.737474 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953871 6.157735 5.889767 4.632817 3.404746 41 H 4.484841 3.744489 4.035269 2.679132 2.147664 42 H 2.758843 4.154227 6.486014 6.219164 7.372835 43 H 3.082747 4.119794 6.095446 6.159432 7.451209 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228267 13.598811 12.713560 11.341172 33 H 11.051031 12.175641 12.169942 11.034674 9.786576 34 H 6.961530 8.220300 8.621813 7.868387 6.543136 35 H 8.143653 8.961564 8.749760 7.670116 6.702791 36 H 6.254991 7.325200 7.327628 6.258545 4.970887 37 H 2.922599 4.252580 5.282389 5.303578 4.304198 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735871 9.783594 8.717142 7.449090 43 H 8.517908 9.746566 10.031512 9.150125 7.832273 31 32 33 34 35 31 C 0.000000 32 H 15.006325 0.000000 33 H 13.458694 4.166948 0.000000 34 H 10.008276 5.504261 6.080775 0.000000 35 H 9.851730 7.882521 6.997033 4.191179 0.000000 36 H 8.645750 6.865466 4.864493 3.963294 5.177164 37 H 6.622019 9.745327 9.771026 5.005274 7.556360 38 H 4.582951 11.781795 11.257490 6.905974 8.587808 39 H 2.675669 14.045800 13.147916 9.025615 9.915772 40 H 2.676301 13.175499 11.220908 8.449567 7.757442 41 H 4.595917 10.706303 8.914797 6.106089 5.944881 42 H 11.092418 5.195672 2.573302 4.785174 6.271875 43 H 11.396425 4.810913 3.530604 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591390 2.279762 0.000000 39 H 8.313975 4.705979 2.453819 0.000000 40 H 6.590339 6.321171 4.956552 4.303159 0.000000 41 H 4.194408 4.776262 4.296245 4.955347 2.475365 42 H 2.491820 7.491429 8.824374 10.690021 8.997319 43 H 3.227433 6.971394 8.518689 10.596894 9.608781 41 42 43 41 H 0.000000 42 H 6.657349 0.000000 43 H 7.234746 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258422 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8530578507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8189104401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000003 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2812 1434. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1911 68. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001375 -0.000000210 -0.000000082 2 9 -0.000000327 -0.000001688 0.000000028 3 9 -0.000001272 0.000001176 0.000000125 4 8 0.000001043 0.000000511 -0.000000072 5 1 0.000001190 0.000000727 -0.000000157 6 7 -0.000000037 0.000002039 -0.000000056 7 7 0.000000524 0.000001550 0.000000010 8 7 0.000000473 0.000001594 -0.000000117 9 7 0.000000059 -0.000000151 -0.000000073 10 7 -0.000000983 -0.000002004 0.000000089 11 6 0.000001036 0.000001599 -0.000000060 12 6 -0.000000338 0.000002188 0.000000051 13 6 0.000000257 0.000001595 0.000000039 14 6 0.000000617 0.000001340 -0.000000027 15 6 -0.000000547 -0.000000062 0.000000168 16 6 0.000000048 -0.000000467 -0.000000072 17 6 -0.000000274 -0.000000976 0.000000016 18 6 -0.000001378 -0.000000868 0.000000120 19 6 -0.000001571 -0.000000125 0.000000132 20 6 -0.000000795 0.000000513 0.000000037 21 6 -0.000000025 0.000000494 0.000000064 22 6 0.000000343 0.000000130 -0.000000124 23 6 0.000001082 -0.000000711 -0.000000079 24 6 0.000000541 -0.000000587 -0.000000050 25 6 0.000000170 -0.000000904 0.000000008 26 6 0.000000599 -0.000001223 -0.000000038 27 6 0.000000335 -0.000001529 -0.000000082 28 6 -0.000000427 -0.000001466 0.000000069 29 6 -0.000000906 -0.000001086 0.000000110 30 6 -0.000000567 -0.000000797 0.000000046 31 6 -0.000000797 -0.000001619 0.000000077 32 1 0.000001049 0.000001452 -0.000000092 33 1 -0.000000704 0.000002364 0.000000028 34 1 0.000000601 -0.000000567 -0.000000061 35 1 -0.000001609 -0.000001335 0.000000161 36 1 -0.000000373 0.000000919 -0.000000001 37 1 0.000001672 -0.000001095 -0.000000129 38 1 0.000001228 -0.000001290 -0.000000115 39 1 0.000000681 -0.000001791 -0.000000056 40 1 -0.000001469 -0.000001024 0.000000140 41 1 -0.000000922 -0.000000531 0.000000095 42 1 -0.000000274 0.000001877 0.000000023 43 1 0.000000669 0.000002039 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000890 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 0.000000044 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 2.59D-11 DEPred=-5.14D-11 R=-5.04D-01 Trust test=-5.04D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.79477509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75064 0.24936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77269 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 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0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.488332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726258 5.241559 7.313085 2 9 0 -1.081858 8.017205 3.886858 3 9 0 3.941663 9.708344 4.064317 4 8 0 3.113907 5.632915 4.849577 5 1 0 3.282475 5.418425 3.910382 6 7 0 5.207454 7.486104 0.927561 7 7 0 4.350354 6.048708 2.434524 8 7 0 4.957706 7.084140 3.062213 9 7 0 2.066878 7.504837 8.473768 10 7 0 -0.539497 9.410691 15.374375 11 6 0 4.524228 6.338774 1.157619 12 6 0 5.457664 7.928339 2.149259 13 6 0 4.960710 7.154515 4.513446 14 6 0 3.562373 6.916841 5.053809 15 6 0 2.450010 8.030572 4.955219 16 6 0 1.092099 7.559622 4.616751 17 6 0 0.152597 8.435586 4.211274 18 6 0 0.395067 9.854206 4.354261 19 6 0 1.684743 10.264447 4.333355 20 6 0 2.693066 9.394717 4.472190 21 6 0 3.118959 7.538270 6.306809 22 6 0 2.337685 6.872028 7.368985 23 6 0 1.066159 5.465773 8.879135 24 6 0 1.345604 6.720378 9.345926 25 6 0 0.942364 7.281872 10.649958 26 6 0 0.409126 6.470522 11.659452 27 6 0 0.024259 7.012886 12.874895 28 6 0 0.175028 8.386309 13.099510 29 6 0 0.713282 9.206751 12.102100 30 6 0 1.092541 8.653108 10.889373 31 6 0 -0.220045 8.952814 14.357623 32 1 0 4.145236 5.699410 0.373719 33 1 0 5.983096 8.833387 2.414286 34 1 0 0.855989 6.507985 4.712369 35 1 0 -0.443565 10.491733 4.629384 36 1 0 3.764674 8.310628 6.711804 37 1 0 0.507941 4.673840 9.356466 38 1 0 0.300706 5.402570 11.506652 39 1 0 -0.386315 6.377462 13.651137 40 1 0 0.830704 10.269923 12.278263 41 1 0 1.509743 9.282270 10.112420 42 1 0 5.360181 8.120795 4.807207 43 1 0 5.603751 6.364738 4.909683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227692 0.000000 3 F 5.951023 5.303508 0.000000 4 O 2.854400 4.920986 4.232131 0.000000 5 H 3.745862 5.079529 4.342997 0.978013 0.000000 6 N 7.611283 6.971007 4.047199 4.816581 4.108291 7 N 5.598012 5.957615 4.026933 2.744844 1.927636 8 N 5.648652 6.166602 2.987139 2.949630 2.510058 9 N 2.566249 5.587199 5.273852 4.211308 5.162875 10 N 9.354127 11.584429 12.169092 11.763941 12.726696 11 C 6.849984 6.457095 4.488015 4.014698 3.157008 12 C 6.914281 6.767015 3.022272 4.248986 3.759344 13 C 4.686050 6.135917 2.786075 2.416389 2.488808 14 C 3.358901 4.913395 2.985873 1.375245 1.905523 15 C 3.723163 3.689941 2.415295 2.490116 2.933939 16 C 3.611896 2.338421 3.611399 2.802519 3.143474 17 C 4.722230 1.343193 3.999816 4.126954 4.357744 18 C 5.639435 2.402987 3.561416 5.045466 5.311338 19 C 5.840370 3.592149 2.339940 4.874431 5.120116 20 C 5.123878 4.060813 1.350450 3.804035 4.058809 21 C 2.868290 4.871591 3.227201 2.398735 3.203645 22 C 1.742240 5.012974 4.640932 2.912960 3.868789 23 C 1.714210 6.003883 7.032098 4.523112 5.440846 24 C 2.542488 6.113571 6.600216 4.952436 5.915378 25 C 3.988996 7.097726 7.632445 6.409296 7.373631 26 C 4.704900 8.064023 8.980444 7.375081 8.331334 27 C 6.080142 9.111365 10.011885 8.709534 9.670614 28 C 6.765980 9.305319 9.877754 9.180391 10.144193 29 C 6.299487 8.492806 8.676404 8.434121 9.383838 30 C 4.982980 7.359864 7.470769 7.048873 7.997831 31 C 8.196769 10.547748 11.128467 10.608482 11.571707 32 H 7.363144 6.710949 5.452844 4.593623 3.651204 33 H 7.417556 7.262795 2.766876 4.940234 4.603653 34 H 3.020750 2.591228 4.492622 2.425442 2.778158 35 H 6.282891 2.661212 4.490347 6.025960 6.335518 36 H 3.733077 5.617409 2.999020 3.325888 4.055283 37 H 2.445814 6.604707 8.071153 5.293668 6.157294 38 H 4.432169 8.173681 9.337269 7.230754 8.160547 39 H 6.776735 9.925405 11.033280 9.501229 10.452850 40 H 7.123163 8.896533 8.801269 9.049874 9.978459 41 H 4.920416 6.861079 6.532635 6.602170 7.519119 42 H 5.270182 6.508274 2.254859 3.352176 3.524763 43 H 4.698172 6.962340 3.828430 2.595862 2.698598 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173665 6.618689 6.149698 0.000000 10 N 15.666586 14.235636 13.682887 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401108 12 C 1.323149 2.200119 1.340192 7.188615 14.596814 13 C 3.609627 2.432543 1.452941 4.917432 12.381534 14 C 4.478423 2.869708 2.437498 3.778672 11.382386 15 C 4.911413 3.727332 3.281424 3.578180 10.927062 16 C 5.527357 4.202523 4.193517 3.978665 11.036985 17 C 6.102120 5.145405 5.122091 4.764412 11.226961 18 C 6.364688 5.814766 5.491842 5.028402 11.068560 19 C 5.632772 5.336994 4.737345 4.990440 11.295143 20 C 4.746508 4.253759 3.529220 4.469495 11.371339 21 C 5.770688 4.327785 3.756943 2.409087 9.955451 22 C 7.078460 5.392365 5.045570 1.301664 8.877458 23 C 9.190190 7.256636 7.183302 2.307281 7.767152 24 C 9.293497 7.566184 7.257041 1.377053 6.865391 25 C 10.618743 8.979335 8.586963 2.459685 5.389610 26 C 11.799527 10.040443 9.745697 3.737182 4.831680 27 C 13.031817 11.342227 10.983292 4.876908 3.509229 28 C 13.201971 11.689297 11.194507 5.074799 2.595171 29 C 12.166698 10.801091 10.209807 4.230075 3.509819 30 C 10.841222 9.427657 8.869362 2.846578 4.832466 31 C 14.559380 13.095139 12.565322 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147446 33 H 2.151080 3.228110 2.128638 7.336152 14.520378 34 H 5.849507 4.196439 4.458593 4.075302 11.137839 35 H 7.394005 6.894892 6.575822 5.477514 10.799661 36 H 6.018216 4.873852 4.030770 2.576107 9.735305 37 H 10.051899 8.035402 8.076358 3.350222 7.729820 38 H 11.846284 9.955936 9.788967 4.091122 5.632961 39 H 13.943053 12.180169 11.882056 5.839031 3.491919 40 H 12.479744 11.274121 10.588528 4.862922 3.493085 41 H 10.062848 8.801993 8.150192 2.480897 5.648367 42 H 3.934185 3.308009 2.069213 4.966781 12.171075 43 H 4.155936 2.792363 2.085199 5.148980 12.511079 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612709 1.517837 0.000000 15 C 4.646109 4.114590 2.695600 1.577171 0.000000 16 C 5.023502 5.028183 3.891136 2.589680 1.476576 17 C 5.729973 5.714275 4.985018 3.826620 2.448591 18 C 6.294979 5.848153 5.306484 4.375992 2.812398 19 C 5.793003 4.945969 4.520628 3.905254 2.441832 20 C 4.866038 3.897342 3.187855 2.689581 1.467407 21 C 5.470625 4.786117 2.599128 1.467242 1.586395 22 C 6.606542 6.172163 3.887693 2.619524 2.679758 23 C 8.505421 8.404807 6.089222 4.792682 4.887776 24 C 8.791908 8.376170 6.050647 4.834763 4.713240 25 C 10.189391 9.647162 7.336219 6.189877 5.938316 26 C 11.280067 10.865391 8.500009 7.333259 7.179533 27 C 12.569754 12.058160 9.710945 8.584688 8.345132 28 C 12.873101 12.166511 9.906592 8.852500 8.463543 29 C 11.938605 11.099664 8.935323 7.939737 7.448324 30 C 10.575427 9.796385 7.606639 6.570273 6.119187 31 C 14.268197 13.502965 11.268625 10.247576 9.817582 32 H 1.080240 3.137377 4.463146 4.870843 5.412786 33 H 3.151286 1.079552 2.875823 4.062035 4.425330 34 H 5.110857 5.455488 4.160086 2.758307 2.217691 35 H 7.347053 6.895398 6.352689 5.385863 3.812644 36 H 5.942567 4.881513 2.756787 2.175435 2.211869 37 H 9.280283 9.329273 7.031055 5.733539 5.866025 38 H 11.216823 10.978822 8.584281 7.387197 7.378833 39 H 13.423968 12.994249 10.615643 9.476134 9.294972 40 H 12.359805 11.379301 9.330332 8.420090 7.827120 41 H 9.896451 8.990614 6.912671 5.949629 5.389579 42 H 4.146554 2.666688 1.086079 2.177712 2.915329 43 H 3.904360 3.175866 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639112 3.741089 4.073769 3.658351 2.644543 22 C 3.098235 4.146138 4.664302 4.598900 3.857678 23 C 4.748979 5.607435 6.339022 6.638828 6.124100 24 C 4.809750 5.543452 5.970018 6.148277 5.720232 25 C 6.041453 6.588736 6.822920 7.024696 6.759726 26 C 7.159066 7.707311 8.050797 8.348219 8.088513 27 C 8.344828 8.780597 8.989539 9.289121 9.132421 28 C 8.572143 8.888401 8.870317 9.091321 9.043675 29 C 7.673786 7.948220 7.781354 7.900371 7.884822 30 C 6.367220 6.747430 6.681077 6.777055 6.655216 31 C 9.927099 10.166355 10.062709 10.287591 10.315197 32 H 5.548455 6.176946 6.868101 6.524746 5.706273 33 H 5.513182 6.114093 6.002636 4.920020 3.921014 34 H 1.082049 2.112227 3.396747 3.865423 3.430126 35 H 3.309939 2.181276 1.088777 2.160784 3.326651 36 H 3.477919 4.394925 4.392596 3.714908 2.709145 37 H 5.579774 6.383573 7.202152 7.607325 7.135657 38 H 7.262914 7.902131 8.425121 8.775511 8.434707 39 H 9.230566 9.676638 9.956415 10.306260 10.140981 40 H 8.130980 8.300659 7.946849 7.990680 8.072742 41 H 5.774454 6.114102 5.892878 5.864545 5.764121 42 H 4.309027 5.251015 5.278468 4.281194 2.974662 43 H 4.676383 5.872927 6.294066 5.558642 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133139 4.137119 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705448 4.229659 32 H 6.295729 7.319564 9.048614 9.454143 10.879507 33 H 5.003233 6.456391 8.792688 8.603416 9.779697 34 H 2.953771 3.063586 4.300270 4.664192 5.988433 35 H 4.922222 5.323817 6.752772 6.298414 6.962135 36 H 1.085130 2.130200 4.480236 3.914000 4.953063 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288253 4.840339 2.737473 2.738095 2.162735 39 H 8.220315 6.865144 5.070785 4.653168 3.404471 40 H 6.953869 6.157734 5.889768 4.632817 3.404746 41 H 4.484839 3.744488 4.035271 2.679132 2.147664 42 H 2.758843 4.154227 6.486013 6.219161 7.372831 43 H 3.082747 4.119793 6.095443 6.159428 7.451202 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913056 13.228268 13.598814 12.713563 11.341175 33 H 11.051034 12.175644 12.169944 11.034676 9.786578 34 H 6.961541 8.220313 8.621830 7.868407 6.543156 35 H 8.143653 8.961568 8.749772 7.670135 6.702807 36 H 6.254991 7.325199 7.327625 6.258540 4.970882 37 H 2.922598 4.252580 5.282390 5.303580 4.304200 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735868 9.783589 8.717135 7.449083 43 H 8.517904 9.746560 10.031503 9.150114 7.832262 31 32 33 34 35 31 C 0.000000 32 H 15.006328 0.000000 33 H 13.458696 4.166948 0.000000 34 H 10.008294 5.504255 6.080782 0.000000 35 H 9.851744 7.882521 6.997052 4.191178 0.000000 36 H 8.645747 6.865465 4.864497 3.963296 5.177158 37 H 6.622020 9.745329 9.771029 5.005283 7.556358 38 H 4.582951 11.781796 11.257494 6.905980 8.587802 39 H 2.675669 14.045801 13.147919 9.025626 9.915772 40 H 2.676301 13.175503 11.220909 8.449590 7.757468 41 H 4.595917 10.706307 8.914799 6.106112 5.944905 42 H 11.092413 5.195672 2.573301 4.785175 6.271876 43 H 11.396416 4.810914 3.530600 4.754019 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591392 2.279758 0.000000 39 H 8.313975 4.705977 2.453819 0.000000 40 H 6.590332 6.321173 4.956552 4.303159 0.000000 41 H 4.194400 4.776265 4.296245 4.955347 2.475364 42 H 2.491820 7.491427 8.824375 10.690020 8.997310 43 H 3.227434 6.971391 8.518688 10.596890 9.608767 41 42 43 41 H 0.000000 42 H 6.657340 0.000000 43 H 7.234733 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258418 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526513154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185039120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000002 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2089 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2497 1745. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001320 -0.000000267 -0.000000134 2 9 -0.000000169 -0.000001643 0.000000025 3 9 -0.000001250 0.000001093 0.000000176 4 8 0.000001056 0.000000574 -0.000000108 5 1 0.000001209 0.000000830 -0.000000090 6 7 -0.000000031 0.000002026 0.000000019 7 7 0.000001160 0.000001352 -0.000000094 8 7 0.000000180 0.000001782 -0.000000009 9 7 0.000000035 -0.000000104 0.000000066 10 7 -0.000001047 -0.000001897 0.000000139 11 6 0.000000553 0.000001668 -0.000000102 12 6 -0.000000179 0.000002117 0.000000042 13 6 0.000000270 0.000001679 -0.000000096 14 6 0.000000486 0.000000966 -0.000000021 15 6 -0.000000241 0.000000295 -0.000000137 16 6 0.000000030 -0.000000513 0.000000042 17 6 -0.000000665 -0.000000925 0.000000095 18 6 -0.000001238 -0.000000977 0.000000121 19 6 -0.000001361 -0.000000107 0.000000163 20 6 -0.000001048 0.000000432 0.000000044 21 6 0.000000010 0.000000559 0.000000023 22 6 0.000000429 -0.000000008 -0.000000031 23 6 0.000001193 -0.000000714 -0.000000111 24 6 0.000000495 -0.000000593 -0.000000061 25 6 0.000000187 -0.000000884 -0.000000035 26 6 0.000000628 -0.000001239 -0.000000011 27 6 0.000000352 -0.000001460 -0.000000008 28 6 -0.000000469 -0.000001386 0.000000123 29 6 -0.000000949 -0.000001129 0.000000100 30 6 -0.000000600 -0.000000746 0.000000077 31 6 -0.000000683 -0.000001856 -0.000000105 32 1 0.000001053 0.000001436 -0.000000104 33 1 -0.000000710 0.000002405 0.000000056 34 1 0.000000595 -0.000000659 -0.000000027 35 1 -0.000001671 -0.000001326 0.000000106 36 1 -0.000000419 0.000000927 0.000000022 37 1 0.000001643 -0.000001040 -0.000000159 38 1 0.000001267 -0.000001289 -0.000000100 39 1 0.000000720 -0.000001780 -0.000000066 40 1 -0.000001526 -0.000001023 0.000000119 41 1 -0.000000970 -0.000000535 0.000000083 42 1 -0.000000305 0.000001914 0.000000026 43 1 0.000000660 0.000002046 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000055 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.59D-11 DEPred=-6.49D-12 R= 3.99D+00 Trust test= 3.99D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.94088727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59883 R7 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00001 0.00001 2.98043 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79033 0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 -0.23587 D60 -2.57319 0.00000 0.00000 -0.00000 -0.00000 -2.57319 D61 2.28093 0.00000 0.00000 -0.00000 -0.00000 2.28093 D62 -0.05639 0.00000 0.00000 0.00000 0.00000 -0.05639 D63 3.12899 -0.00000 0.00000 -0.00000 -0.00000 3.12898 D64 -0.20703 0.00000 0.00000 -0.00000 -0.00000 -0.20703 D65 -0.02914 -0.00000 0.00000 -0.00000 -0.00000 -0.02914 D66 2.91803 0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.84899 0.00000 0.00000 -0.00000 -0.00000 -2.84900 D68 0.46128 -0.00000 0.00000 -0.00001 -0.00001 0.46127 D69 0.48346 -0.00000 0.00000 -0.00001 -0.00001 0.48345 D70 -2.48946 -0.00000 0.00000 -0.00001 -0.00001 -2.48947 D71 -0.25036 0.00000 0.00000 0.00000 0.00000 -0.25035 D72 2.71138 0.00000 0.00000 0.00001 0.00001 2.71139 D73 2.79354 0.00000 0.00000 0.00001 0.00001 2.79355 D74 -0.24760 0.00000 0.00000 0.00001 0.00001 -0.24760 D75 -0.05202 0.00000 0.00000 0.00003 0.00003 -0.05198 D76 3.07275 0.00000 0.00000 0.00003 0.00003 3.07278 D77 1.28438 0.00000 0.00000 0.00003 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0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.393140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726296 5.241539 7.313098 2 9 0 -1.081841 8.017264 3.886909 3 9 0 3.941708 9.708339 4.064358 4 8 0 3.113896 5.632911 4.849566 5 1 0 3.282465 5.418421 3.910370 6 7 0 5.207387 7.486110 0.927542 7 7 0 4.350347 6.048684 2.434509 8 7 0 4.957692 7.084123 3.062196 9 7 0 2.066898 7.504826 8.473770 10 7 0 -0.539573 9.410707 15.374334 11 6 0 4.524187 6.338766 1.157603 12 6 0 5.457615 7.928339 2.149238 13 6 0 4.960717 7.154488 4.513429 14 6 0 3.562383 6.916827 5.053807 15 6 0 2.450034 8.030579 4.955241 16 6 0 1.092114 7.559649 4.616786 17 6 0 0.152622 8.435628 4.211316 18 6 0 0.395113 9.854243 4.354300 19 6 0 1.684795 10.264470 4.333391 20 6 0 2.693105 9.394723 4.472222 21 6 0 3.118993 7.538250 6.306817 22 6 0 2.337715 6.872012 7.368993 23 6 0 1.066188 5.465757 8.879143 24 6 0 1.345622 6.720367 9.345928 25 6 0 0.942366 7.281867 10.649952 26 6 0 0.409184 6.470509 11.659469 27 6 0 0.024297 7.012877 12.874904 28 6 0 0.174990 8.386314 13.099487 29 6 0 0.713190 9.206765 12.102054 30 6 0 1.092470 8.653116 10.889336 31 6 0 -0.220103 8.952824 14.357590 32 1 0 4.145191 5.699402 0.373706 33 1 0 5.983036 8.833395 2.414262 34 1 0 0.855988 6.508016 4.712407 35 1 0 -0.443510 10.491782 4.629420 36 1 0 3.764725 8.310594 6.711813 37 1 0 0.507967 4.673827 9.356474 38 1 0 0.300826 5.402547 11.506694 39 1 0 -0.386233 6.377447 13.651164 40 1 0 0.830554 10.269947 12.278193 41 1 0 1.509629 9.282284 10.112365 42 1 0 5.360203 8.120760 4.807192 43 1 0 5.603753 6.364700 4.909651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227720 0.000000 3 F 5.951022 5.303514 0.000000 4 O 2.854399 4.920981 4.232131 0.000000 5 H 3.745865 5.079538 4.343006 0.978013 0.000000 6 N 7.611270 6.970967 4.047204 4.816568 4.108276 7 N 5.598013 5.957637 4.026967 2.744845 1.927633 8 N 5.648646 6.166593 2.987149 2.949626 2.510050 9 N 2.566250 5.587168 5.273832 4.211310 5.162878 10 N 9.354125 11.584329 12.169060 11.763942 12.726696 11 C 6.849979 6.457090 4.488042 4.014690 3.156997 12 C 6.914267 6.766971 3.022260 4.248974 3.759329 13 C 4.686043 6.135912 2.786072 2.416388 2.488802 14 C 3.358898 4.913393 2.985873 1.375244 1.905524 15 C 3.723175 3.689940 2.415293 2.490119 2.933950 16 C 3.611914 2.338421 3.611403 2.802518 3.143488 17 C 4.722257 1.343193 3.999820 4.126952 4.357754 18 C 5.639466 2.402986 3.561417 5.045465 5.311345 19 C 5.840395 3.592152 2.339939 4.874434 5.120125 20 C 5.123889 4.060813 1.350451 3.804036 4.058818 21 C 2.868290 4.871593 3.227192 2.398734 3.203647 22 C 1.742240 5.012971 4.640922 2.912961 3.868792 23 C 1.714210 6.003884 7.032088 4.523112 5.440848 24 C 2.542488 6.113543 6.600198 4.952436 5.915379 25 C 3.988995 7.097674 7.632422 6.409297 7.373633 26 C 4.704901 8.064012 8.980422 7.375081 8.331336 27 C 6.080142 9.111333 10.011860 8.709534 9.670616 28 C 6.765978 9.305236 9.877726 9.180392 10.144193 29 C 6.299485 8.492683 8.676374 8.434122 9.383838 30 C 4.982978 7.359749 7.470741 7.048874 7.997830 31 C 8.196766 10.547655 11.128437 10.608483 11.571707 32 H 7.363141 6.710957 5.452879 4.593616 3.651197 33 H 7.417537 7.262730 2.766832 4.940219 4.603637 34 H 3.020760 2.591228 4.492627 2.425441 2.778177 35 H 6.282933 2.661208 4.490347 6.025963 6.335528 36 H 3.733073 5.617412 2.999005 3.325888 4.055283 37 H 2.445814 6.604711 8.071145 5.293669 6.157297 38 H 4.432170 8.173716 9.337249 7.230752 8.160548 39 H 6.776736 9.925398 11.033257 9.501230 10.452853 40 H 7.123161 8.896374 8.801237 9.049876 9.978458 41 H 4.920413 6.860925 6.532604 6.602171 7.519117 42 H 5.270176 6.508268 2.254847 3.352176 3.524758 43 H 4.698161 6.962337 3.828424 2.595865 2.698589 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173652 6.618698 6.149701 0.000000 10 N 15.666571 14.235645 13.682897 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401101 12 C 1.323149 2.200119 1.340192 7.188605 14.596810 13 C 3.609627 2.432541 1.452941 4.917442 12.381558 14 C 4.478414 2.869718 2.437497 3.778672 11.382388 15 C 4.911396 3.727356 3.281425 3.578164 10.927031 16 C 5.527333 4.202550 4.193515 3.978635 11.036923 17 C 6.102082 5.145429 5.122084 4.764385 11.226883 18 C 6.364645 5.814787 5.491832 5.028386 11.068492 19 C 5.632739 5.337019 4.737341 4.990429 11.295095 20 C 4.746491 4.253786 3.529221 4.469478 11.371302 21 C 5.770677 4.327795 3.756942 2.409088 9.955454 22 C 7.078448 5.392373 5.045569 1.301664 8.877458 23 C 9.190175 7.256639 7.183299 2.307281 7.767149 24 C 9.293483 7.566190 7.257042 1.377053 6.865390 25 C 10.618728 8.979342 8.586967 2.459685 5.389609 26 C 11.799511 10.040447 9.745694 3.737178 4.831680 27 C 13.031801 11.342232 10.983292 4.876906 3.509229 28 C 13.201956 11.689305 11.194514 5.074800 2.595171 29 C 12.166684 10.801102 10.209821 4.230079 3.509818 30 C 10.841208 9.427668 8.869374 2.846583 4.832465 31 C 14.559365 13.095148 12.565331 6.476605 1.159951 32 H 2.151121 2.100237 3.131388 8.555109 16.147435 33 H 2.151080 3.228111 2.128638 7.336135 14.520371 34 H 5.849491 4.196468 4.458595 4.075265 11.137769 35 H 7.393958 6.894912 6.575813 5.477507 10.799589 36 H 6.018210 4.873860 4.030770 2.576116 9.735322 37 H 10.051885 8.035404 8.076356 3.350222 7.729814 38 H 11.846267 9.955935 9.788955 4.091114 5.632962 39 H 13.943037 12.180173 11.882052 5.839027 3.491919 40 H 12.479732 11.274135 10.588548 4.862929 3.493083 41 H 10.062834 8.802006 8.150211 2.480907 5.648366 42 H 3.934186 3.308010 2.069213 4.966793 12.171106 43 H 4.155942 2.792350 2.085199 5.148998 12.511124 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054581 3.612698 1.517837 0.000000 15 C 4.646116 4.114566 2.695601 1.577175 0.000000 16 C 5.023507 5.028154 3.891135 2.589679 1.476575 17 C 5.729971 5.714233 4.985015 3.826620 2.448590 18 C 6.294974 5.848105 5.306481 4.375994 2.812398 19 C 5.793006 4.945928 4.520627 3.905260 2.441835 20 C 4.866049 3.897314 3.187855 2.689583 1.467406 21 C 5.470625 4.786104 2.599128 1.467241 1.586395 22 C 6.606540 6.172151 3.887696 2.619524 2.679756 23 C 8.505414 8.404794 6.089222 4.792680 4.887775 24 C 8.791903 8.376159 6.050655 4.834762 4.713227 25 C 10.189385 9.647152 7.336232 6.189877 5.938297 26 C 11.280061 10.865377 8.500010 7.333255 7.179523 27 C 12.569748 12.058148 9.710951 8.584686 8.345117 28 C 12.873094 12.166504 9.906613 8.852501 8.463516 29 C 11.938598 11.099662 8.935355 7.939742 7.448287 30 C 10.575420 9.796382 7.606669 6.570279 6.119151 31 C 14.268190 13.502960 11.268648 10.247578 9.817552 32 H 1.080240 3.137377 4.463145 4.870845 5.412800 33 H 3.151287 1.079551 2.875824 4.062018 4.425290 34 H 5.110866 5.455468 4.160086 2.758306 2.217690 35 H 7.347045 6.895348 6.352689 5.385869 3.812647 36 H 5.942570 4.881505 2.756787 2.175434 2.211869 37 H 9.280276 9.329261 7.031056 5.733537 5.866026 38 H 11.216815 10.978801 8.584267 7.387187 7.378833 39 H 13.423962 12.994234 10.615643 9.476130 9.294962 40 H 12.359799 11.379304 9.330375 8.420098 7.827075 41 H 9.896444 8.990615 6.912714 5.949638 5.389532 42 H 4.146555 2.666689 1.086079 2.177712 2.915327 43 H 3.904356 3.175878 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639110 3.741092 4.073778 3.658362 2.644544 22 C 3.098227 4.146137 4.664309 4.598909 3.857675 23 C 4.748973 5.607437 6.339034 6.638839 6.124099 24 C 4.809724 5.543430 5.970008 6.148271 5.720219 25 C 6.041414 6.588695 6.822891 7.024676 6.759705 26 C 7.159050 7.707302 8.050798 8.348218 8.088501 27 C 8.344801 8.780572 8.989525 9.289110 9.132404 28 C 8.572089 8.888336 8.870263 9.091283 9.043644 29 C 7.673709 7.948122 7.781266 7.900310 7.884779 30 C 6.367146 6.747338 6.680996 6.777000 6.655176 31 C 9.927040 10.166283 10.062647 10.287547 10.315162 32 H 5.548471 6.176956 6.868108 6.524760 5.706293 33 H 5.513135 6.114029 6.002562 4.919950 3.920961 34 H 1.082050 2.112228 3.396746 3.865427 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477917 4.394930 4.392608 3.714920 2.709146 37 H 5.579770 6.383578 7.202166 7.607337 7.135658 38 H 7.262923 7.902157 8.425154 8.775531 8.434706 39 H 9.230552 9.676632 9.956420 10.306260 10.140969 40 H 8.130885 8.300532 7.946729 7.990597 8.072689 41 H 5.774355 6.113974 5.892758 5.864462 5.764067 42 H 4.309023 5.251010 5.278464 4.281192 2.974659 43 H 4.676383 5.872925 6.294065 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864798 3.588826 2.539557 1.475933 0.000000 26 C 6.093768 4.721083 3.028430 2.508349 1.400610 27 C 7.279624 5.973843 4.409674 3.779568 2.421903 28 C 7.451625 6.309442 5.209144 4.270242 2.794439 29 C 6.492812 5.521959 4.950445 3.765419 2.422056 30 C 5.133147 4.137123 3.768397 2.486305 1.400057 31 C 8.829809 7.727400 6.620239 5.705446 4.229659 32 H 6.295733 7.319564 9.048608 9.454138 10.879500 33 H 5.003212 6.456372 8.792671 8.603400 9.779682 34 H 2.953763 3.063569 4.300253 4.664155 5.988384 35 H 4.922239 5.323834 6.752797 6.298413 6.962113 36 H 1.085130 2.130202 4.480236 3.914006 4.953073 37 H 4.931813 3.482826 1.080097 2.211358 2.943410 38 H 6.288243 4.840332 2.737480 2.738093 2.162735 39 H 8.220310 6.865141 5.070787 4.653168 3.404470 40 H 6.953880 6.157739 5.889763 4.632817 3.404746 41 H 4.484852 3.744493 4.035264 2.679132 2.147664 42 H 2.758843 4.154230 6.486015 6.219171 7.372847 43 H 3.082747 4.119798 6.095446 6.159443 7.451227 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913051 13.228263 13.598804 12.713551 11.341164 33 H 11.051014 12.175626 12.169934 11.034672 9.786573 34 H 6.961516 8.220277 8.621767 7.868324 6.543074 35 H 8.143667 8.961564 8.749718 7.670038 6.702721 36 H 6.254987 7.325200 7.327640 6.258569 4.970912 37 H 2.922603 4.252581 5.282384 5.303570 4.304190 38 H 1.084262 2.131111 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392727 3.871439 3.392185 2.144501 1.083309 42 H 8.613339 9.735876 9.783614 8.717176 7.449122 43 H 8.517910 9.746575 10.031541 9.150170 7.832315 31 32 33 34 35 31 C 0.000000 32 H 15.006317 0.000000 33 H 13.458688 4.166948 0.000000 34 H 10.008227 5.504274 6.080746 0.000000 35 H 9.851680 7.882524 6.996975 4.191179 0.000000 36 H 8.645763 6.865470 4.864480 3.963289 5.177179 37 H 6.622014 9.745323 9.771013 5.005269 7.556385 38 H 4.582952 11.781794 11.257466 6.905982 8.587854 39 H 2.675669 14.045797 13.147898 9.025604 9.915790 40 H 2.676301 13.175489 11.220913 8.449490 7.757330 41 H 4.595917 10.706293 8.914800 6.106010 5.944773 42 H 11.092441 5.195674 2.573302 4.785172 6.271876 43 H 11.396458 4.810906 3.530620 4.754021 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591374 2.279777 0.000000 39 H 8.313970 4.705983 2.453820 0.000000 40 H 6.590372 6.321160 4.956552 4.303159 0.000000 41 H 4.194447 4.776252 4.296245 4.955347 2.475365 42 H 2.491821 7.491429 8.824358 10.690019 8.997365 43 H 3.227432 6.971393 8.518670 10.596893 9.608840 41 42 43 41 H 0.000000 42 H 6.657396 0.000000 43 H 7.234804 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258433 0.0643666 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8538710491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8197236151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000022 0.000030 -0.000018 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2028 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1350. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001398 -0.000000170 -0.000000056 2 9 -0.000000384 -0.000001717 0.000000007 3 9 -0.000001293 0.000001139 0.000000116 4 8 0.000000997 0.000000408 -0.000000030 5 1 0.000001175 0.000000766 -0.000000161 6 7 0.000000008 0.000002012 -0.000000088 7 7 0.000000469 0.000001594 0.000000048 8 7 0.000000417 0.000001599 -0.000000280 9 7 0.000000083 -0.000000168 -0.000000029 10 7 -0.000000971 -0.000002020 0.000000086 11 6 0.000001019 0.000001607 -0.000000080 12 6 -0.000000233 0.000002159 0.000000202 13 6 0.000000184 0.000001541 0.000000091 14 6 0.000000791 0.000001743 -0.000000040 15 6 -0.000000566 -0.000000396 0.000000216 16 6 0.000000041 -0.000000467 -0.000000116 17 6 -0.000000202 -0.000000898 0.000000015 18 6 -0.000001349 -0.000000814 0.000000111 19 6 -0.000001661 -0.000000291 0.000000205 20 6 -0.000000705 0.000000687 -0.000000027 21 6 -0.000000185 0.000000492 0.000000095 22 6 0.000000402 0.000000120 -0.000000192 23 6 0.000001057 -0.000000692 -0.000000026 24 6 0.000000536 -0.000000616 -0.000000063 25 6 0.000000186 -0.000000908 -0.000000004 26 6 0.000000591 -0.000001214 -0.000000012 27 6 0.000000348 -0.000001551 -0.000000129 28 6 -0.000000429 -0.000001429 0.000000101 29 6 -0.000000892 -0.000001118 0.000000123 30 6 -0.000000570 -0.000000782 0.000000046 31 6 -0.000000804 -0.000001606 0.000000052 32 1 0.000001045 0.000001455 -0.000000100 33 1 -0.000000702 0.000002346 -0.000000007 34 1 0.000000598 -0.000000586 -0.000000066 35 1 -0.000001600 -0.000001349 0.000000181 36 1 -0.000000382 0.000000938 -0.000000026 37 1 0.000001676 -0.000001109 -0.000000136 38 1 0.000001193 -0.000001291 -0.000000126 39 1 0.000000661 -0.000001798 -0.000000061 40 1 -0.000001450 -0.000001018 0.000000141 41 1 -0.000000911 -0.000000527 0.000000105 42 1 -0.000000253 0.000001890 0.000000022 43 1 0.000000669 0.000002039 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000896 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 0.000000073 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 6.87D-11 DEPred=-3.39D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.15555640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39492 0.60508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59883 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 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0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.726980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726269 5.241553 7.313089 2 9 0 -1.081848 8.017224 3.886867 3 9 0 3.941682 9.708343 4.064341 4 8 0 3.113904 5.632914 4.849575 5 1 0 3.282475 5.418423 3.910380 6 7 0 5.207418 7.486110 0.927555 7 7 0 4.350358 6.048694 2.434521 8 7 0 4.957701 7.084134 3.062208 9 7 0 2.066886 7.504833 8.473770 10 7 0 -0.539522 9.410696 15.374362 11 6 0 4.524212 6.338769 1.157615 12 6 0 5.457636 7.928344 2.149252 13 6 0 4.960714 7.154505 4.513441 14 6 0 3.562378 6.916836 5.053810 15 6 0 2.450019 8.030575 4.955228 16 6 0 1.092106 7.559631 4.616761 17 6 0 0.152609 8.435600 4.211283 18 6 0 0.395085 9.854218 4.354267 19 6 0 1.684763 10.264455 4.333365 20 6 0 2.693081 9.394719 4.472203 21 6 0 3.118971 7.538263 6.306813 22 6 0 2.337696 6.872022 7.368988 23 6 0 1.066167 5.465768 8.879138 24 6 0 1.345610 6.720374 9.345927 25 6 0 0.942365 7.281870 10.649957 26 6 0 0.409144 6.470518 11.659457 27 6 0 0.024270 7.012883 12.874898 28 6 0 0.175016 8.386310 13.099503 29 6 0 0.713254 9.206755 12.102087 30 6 0 1.092520 8.653110 10.889362 31 6 0 -0.220064 8.952817 14.357613 32 1 0 4.145222 5.699402 0.373717 33 1 0 5.983056 8.833400 2.414276 34 1 0 0.855990 6.507995 4.712381 35 1 0 -0.443545 10.491749 4.629384 36 1 0 3.764691 8.310617 6.711808 37 1 0 0.507947 4.673837 9.356467 38 1 0 0.300743 5.402563 11.506665 39 1 0 -0.386291 6.377457 13.651145 40 1 0 0.830659 10.269930 12.278242 41 1 0 1.509710 9.282274 10.112404 42 1 0 5.360190 8.120782 4.807202 43 1 0 5.603753 6.364724 4.909671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227702 0.000000 3 F 5.951020 5.303512 0.000000 4 O 2.854400 4.920983 4.232131 0.000000 5 H 3.745863 5.079531 4.343003 0.978013 0.000000 6 N 7.611274 6.970974 4.047201 4.816573 4.108282 7 N 5.598013 5.957624 4.026954 2.744846 1.927635 8 N 5.648650 6.166593 2.987146 2.949628 2.510054 9 N 2.566249 5.587195 5.273839 4.211308 5.162876 10 N 9.354127 11.584404 12.169074 11.763941 12.726696 11 C 6.849980 6.457084 4.488032 4.014694 3.157002 12 C 6.914272 6.766983 3.022264 4.248979 3.759335 13 C 4.686049 6.135913 2.786074 2.416388 2.488805 14 C 3.358901 4.913394 2.985872 1.375245 1.905524 15 C 3.723167 3.689940 2.415294 2.490117 2.933944 16 C 3.611902 2.338421 3.611401 2.802518 3.143480 17 C 4.722240 1.343193 3.999818 4.126953 4.357748 18 C 5.639447 2.402986 3.561416 5.045465 5.311341 19 C 5.840379 3.592151 2.339940 4.874433 5.120121 20 C 5.123881 4.060813 1.350450 3.804035 4.058814 21 C 2.868290 4.871593 3.227194 2.398734 3.203646 22 C 1.742240 5.012977 4.640925 2.912960 3.868790 23 C 1.714210 6.003887 7.032091 4.523112 5.440847 24 C 2.542488 6.113568 6.600205 4.952436 5.915378 25 C 3.988995 7.097716 7.632432 6.409296 7.373632 26 C 4.704901 8.064026 8.980431 7.375080 8.331335 27 C 6.080142 9.111361 10.011870 8.709533 9.670615 28 C 6.765979 9.305300 9.877738 9.180391 10.144193 29 C 6.299486 8.492774 8.676387 8.434121 9.383838 30 C 4.982980 7.359835 7.470753 7.048873 7.997831 31 C 8.196768 10.547726 11.128450 10.608482 11.571706 32 H 7.363141 6.710945 5.452865 4.593619 3.651201 33 H 7.417545 7.262750 2.766848 4.940225 4.603644 34 H 3.020752 2.591228 4.492625 2.425441 2.778166 35 H 6.282908 2.661210 4.490347 6.025961 6.335522 36 H 3.733076 5.617412 2.999008 3.325888 4.055283 37 H 2.445814 6.604711 8.071146 5.293668 6.157295 38 H 4.432170 8.173698 9.337257 7.230753 8.160547 39 H 6.776735 9.925410 11.033266 9.501229 10.452851 40 H 7.123162 8.896491 8.801251 9.049875 9.978459 41 H 4.920415 6.861037 6.532618 6.602169 7.519119 42 H 5.270182 6.508271 2.254852 3.352176 3.524761 43 H 4.698171 6.962337 3.828427 2.595863 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618694 6.149699 0.000000 10 N 15.666576 14.235641 13.682890 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401105 12 C 1.323149 2.200119 1.340192 7.188607 14.596808 13 C 3.609627 2.432542 1.452941 4.917436 12.381543 14 C 4.478416 2.869714 2.437497 3.778672 11.382386 15 C 4.911399 3.727345 3.281423 3.578175 10.927051 16 C 5.527336 4.202536 4.193513 3.978658 11.036966 17 C 6.102090 5.145416 5.122084 4.764408 11.226941 18 C 6.364656 5.814776 5.491834 5.028403 11.068545 19 C 5.632748 5.337007 4.737341 4.990440 11.295130 20 C 4.746495 4.253775 3.529220 4.469489 11.371326 21 C 5.770680 4.327791 3.756943 2.409087 9.955452 22 C 7.078452 5.392370 5.045570 1.301664 8.877458 23 C 9.190180 7.256638 7.183301 2.307281 7.767151 24 C 9.293488 7.566188 7.257041 1.377053 6.865390 25 C 10.618733 8.979339 8.586964 2.459685 5.389610 26 C 11.799517 10.040446 9.745696 3.737181 4.831680 27 C 13.031807 11.342230 10.983292 4.876908 3.509229 28 C 13.201961 11.689302 11.194509 5.074799 2.595171 29 C 12.166688 10.801098 10.209812 4.230076 3.509818 30 C 10.841212 9.427663 8.869365 2.846580 4.832465 31 C 14.559370 13.095144 12.565325 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147442 33 H 2.151080 3.228111 2.128638 7.336139 14.520369 34 H 5.849491 4.196453 4.458591 4.075291 11.137817 35 H 7.393970 6.894902 6.575815 5.477521 10.799650 36 H 6.018211 4.873858 4.030771 2.576109 9.735310 37 H 10.051890 8.035403 8.076357 3.350222 7.729818 38 H 11.846274 9.955937 9.788963 4.091119 5.632962 39 H 13.943043 12.180172 11.882055 5.839030 3.491919 40 H 12.479735 11.274128 10.588534 4.862924 3.493084 41 H 10.062838 8.802001 8.150198 2.480900 5.648366 42 H 3.934185 3.308009 2.069213 4.966786 12.171086 43 H 4.155941 2.792355 2.085199 5.148987 12.511096 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612701 1.517837 0.000000 15 C 4.646111 4.114573 2.695600 1.577173 0.000000 16 C 5.023500 5.028161 3.891135 2.589679 1.476576 17 C 5.729965 5.714245 4.985016 3.826620 2.448590 18 C 6.294971 5.848120 5.306482 4.375993 2.812398 19 C 5.793002 4.945941 4.520627 3.905257 2.441834 20 C 4.866042 3.897322 3.187855 2.689582 1.467407 21 C 5.470624 4.786108 2.599129 1.467242 1.586395 22 C 6.606540 6.172155 3.887695 2.619524 2.679758 23 C 8.505417 8.404799 6.089223 4.792682 4.887775 24 C 8.791905 8.376162 6.050651 4.834763 4.713236 25 C 10.189388 9.647154 7.336224 6.189877 5.938310 26 C 11.280064 10.865383 8.500011 7.333258 7.179530 27 C 12.569751 12.058152 9.710948 8.584687 8.345127 28 C 12.873097 12.166504 9.906600 8.852500 8.463535 29 C 11.938602 11.099659 8.935334 7.939738 7.448312 30 C 10.575424 9.796379 7.606649 6.570275 6.119175 31 C 14.268193 13.502959 11.268634 10.247577 9.817572 32 H 1.080240 3.137377 4.463145 4.870844 5.412792 33 H 3.151287 1.079551 2.875824 4.062024 4.425304 34 H 5.110857 5.455471 4.160085 2.758307 2.217690 35 H 7.347043 6.895363 6.352689 5.385867 3.812646 36 H 5.942568 4.881507 2.756789 2.175434 2.211868 37 H 9.280278 9.329266 7.031057 5.733538 5.866025 38 H 11.216818 10.978812 8.584278 7.387194 7.378833 39 H 13.423965 12.994240 10.615644 9.476133 9.294968 40 H 12.359802 11.379297 9.330347 8.420092 7.827106 41 H 9.896449 8.990609 6.912685 5.949632 5.389564 42 H 4.146555 2.666689 1.086079 2.177712 2.915329 43 H 3.904358 3.175874 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639112 3.741092 4.073774 3.658357 2.644543 22 C 3.098234 4.146141 4.664308 4.598906 3.857676 23 C 4.748977 5.607438 6.339029 6.638834 6.124098 24 C 4.809743 5.543449 5.970021 6.148278 5.720227 25 C 6.041442 6.588728 6.822917 7.024693 6.759718 26 C 7.159062 7.707313 8.050803 8.348222 8.088508 27 C 8.344821 8.780594 8.989541 9.289120 9.132414 28 C 8.572127 8.888386 8.870307 9.091312 9.043664 29 C 7.673764 7.948195 7.781334 7.900355 7.884807 30 C 6.367199 6.747406 6.681059 6.777041 6.655202 31 C 9.927081 10.166337 10.062696 10.287580 10.315184 32 H 5.548459 6.176945 6.868100 6.524751 5.706283 33 H 5.513150 6.114049 6.002587 4.919974 3.920979 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394928 4.392602 3.714913 2.709144 37 H 5.579773 6.383577 7.202159 7.607330 7.135656 38 H 7.262918 7.902143 8.425137 8.775520 8.434706 39 H 9.230562 9.676640 9.956423 10.306263 10.140976 40 H 8.130951 8.300624 7.946818 7.990657 8.072723 41 H 5.774425 6.114067 5.892847 5.864522 5.764103 42 H 4.309026 5.251013 5.278467 4.281194 2.974662 43 H 4.676383 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492807 5.521957 4.950448 3.765419 2.422056 30 C 5.133142 4.137120 3.768401 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295731 7.319563 9.048610 9.454140 10.879504 33 H 5.003219 6.456379 8.792677 8.603405 9.779685 34 H 2.953768 3.063581 4.300264 4.664180 5.988418 35 H 4.922232 5.323829 6.752786 6.298423 6.962139 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288250 4.840337 2.737475 2.738095 2.162735 39 H 8.220313 6.865143 5.070786 4.653168 3.404471 40 H 6.953873 6.157736 5.889766 4.632817 3.404746 41 H 4.484843 3.744490 4.035268 2.679132 2.147664 42 H 2.758845 4.154229 6.486015 6.219166 7.372838 43 H 3.082749 4.119796 6.095446 6.159435 7.451213 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228266 13.598811 12.713559 11.341171 33 H 11.051022 12.175633 12.169934 11.034667 9.786569 34 H 6.961533 8.220301 8.621810 7.868381 6.543130 35 H 8.143667 8.961577 8.749767 7.670116 6.702792 36 H 6.254990 7.325200 7.327629 6.258549 4.970891 37 H 2.922600 4.252580 5.282388 5.303577 4.304197 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735872 9.783598 8.717149 7.449097 43 H 8.517909 9.746568 10.031517 9.150134 7.832281 31 32 33 34 35 31 C 0.000000 32 H 15.006324 0.000000 33 H 13.458686 4.166948 0.000000 34 H 10.008273 5.504260 6.080757 0.000000 35 H 9.851735 7.882517 6.997001 4.191178 0.000000 36 H 8.645752 6.865467 4.864486 3.963293 5.177169 37 H 6.622018 9.745325 9.771019 5.005278 7.556372 38 H 4.582951 11.781794 11.257480 6.905981 8.587827 39 H 2.675669 14.045799 13.147907 9.025619 9.915788 40 H 2.676301 13.175499 11.220902 8.449559 7.757437 41 H 4.595917 10.706303 8.914790 6.106080 5.944876 42 H 11.092423 5.195673 2.573301 4.785174 6.271877 43 H 11.396432 4.810909 3.530613 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591386 2.279765 0.000000 39 H 8.313974 4.705979 2.453819 0.000000 40 H 6.590345 6.321169 4.956552 4.303159 0.000000 41 H 4.194414 4.776260 4.296245 4.955347 2.475365 42 H 2.491822 7.491429 8.824371 10.690021 8.997329 43 H 3.227436 6.971394 8.518685 10.596893 9.608793 41 42 43 41 H 0.000000 42 H 6.657359 0.000000 43 H 7.234757 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258423 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8531654493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8190180317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000013 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2720 1731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001359 -0.000000210 -0.000000102 2 9 -0.000000244 -0.000001678 0.000000019 3 9 -0.000001293 0.000001128 0.000000142 4 8 0.000001082 0.000000545 -0.000000092 5 1 0.000001202 0.000000785 -0.000000119 6 7 0.000000023 0.000001970 0.000000001 7 7 0.000000740 0.000001475 -0.000000058 8 7 0.000000322 0.000001673 -0.000000017 9 7 0.000000034 -0.000000130 -0.000000039 10 7 -0.000001011 -0.000001962 0.000000115 11 6 0.000000813 0.000001679 -0.000000104 12 6 -0.000000232 0.000002155 -0.000000041 13 6 0.000000271 0.000001650 -0.000000008 14 6 0.000000469 0.000001084 0.000000020 15 6 -0.000000350 0.000000214 -0.000000023 16 6 0.000000021 -0.000000474 -0.000000035 17 6 -0.000000467 -0.000000972 0.000000073 18 6 -0.000001304 -0.000000942 0.000000132 19 6 -0.000001412 -0.000000107 0.000000165 20 6 -0.000000955 0.000000440 0.000000030 21 6 0.000000009 0.000000553 0.000000047 22 6 0.000000403 0.000000053 -0.000000096 23 6 0.000001166 -0.000000723 -0.000000088 24 6 0.000000503 -0.000000600 -0.000000029 25 6 0.000000184 -0.000000880 -0.000000014 26 6 0.000000606 -0.000001228 -0.000000038 27 6 0.000000338 -0.000001523 -0.000000041 28 6 -0.000000443 -0.000001447 0.000000070 29 6 -0.000000890 -0.000001091 0.000000056 30 6 -0.000000582 -0.000000774 0.000000075 31 6 -0.000000753 -0.000001707 0.000000040 32 1 0.000001052 0.000001455 -0.000000079 33 1 -0.000000700 0.000002382 0.000000056 34 1 0.000000603 -0.000000633 -0.000000044 35 1 -0.000001662 -0.000001332 0.000000135 36 1 -0.000000409 0.000000907 0.000000017 37 1 0.000001647 -0.000001071 -0.000000137 38 1 0.000001250 -0.000001292 -0.000000106 39 1 0.000000709 -0.000001786 -0.000000058 40 1 -0.000001511 -0.000001018 0.000000129 41 1 -0.000000963 -0.000000531 0.000000092 42 1 -0.000000285 0.000001918 0.000000027 43 1 0.000000660 0.000002044 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000023 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -7.28D-11 DEPred=-4.73D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-7.91927691D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77268 -0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.178538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726270 5.241552 7.313090 2 9 0 -1.081848 8.017228 3.886864 3 9 0 3.941684 9.708342 4.064341 4 8 0 3.113901 5.632914 4.849575 5 1 0 3.282471 5.418423 3.910380 6 7 0 5.207423 7.486107 0.927556 7 7 0 4.350353 6.048696 2.434521 8 7 0 4.957700 7.084133 3.062209 9 7 0 2.066882 7.504834 8.473768 10 7 0 -0.539519 9.410693 15.374365 11 6 0 4.524212 6.338770 1.157615 12 6 0 5.457641 7.928340 2.149253 13 6 0 4.960713 7.154503 4.513442 14 6 0 3.562376 6.916836 5.053810 15 6 0 2.450019 8.030576 4.955227 16 6 0 1.092105 7.559633 4.616760 17 6 0 0.152609 8.435603 4.211280 18 6 0 0.395087 9.854221 4.354264 19 6 0 1.684766 10.264457 4.333362 20 6 0 2.693082 9.394720 4.472202 21 6 0 3.118969 7.538264 6.306813 22 6 0 2.337693 6.872024 7.368988 23 6 0 1.066168 5.465768 8.879139 24 6 0 1.345608 6.720374 9.345927 25 6 0 0.942363 7.281870 10.649957 26 6 0 0.409151 6.470516 11.659460 27 6 0 0.024278 7.012881 12.874902 28 6 0 0.175016 8.386309 13.099504 29 6 0 0.713245 9.206756 12.102085 30 6 0 1.092510 8.653111 10.889359 31 6 0 -0.220062 8.952815 14.357614 32 1 0 4.145220 5.699405 0.373717 33 1 0 5.983065 8.833394 2.414279 34 1 0 0.855988 6.507998 4.712381 35 1 0 -0.443543 10.491754 4.629379 36 1 0 3.764691 8.310617 6.711808 37 1 0 0.507950 4.673835 9.356469 38 1 0 0.300757 5.402560 11.506670 39 1 0 -0.386275 6.377453 13.651151 40 1 0 0.830644 10.269932 12.278238 41 1 0 1.509693 9.282277 10.112399 42 1 0 5.360191 8.120779 4.807204 43 1 0 5.603750 6.364721 4.909673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227708 0.000000 3 F 5.951021 5.303512 0.000000 4 O 2.854399 4.920983 4.232131 0.000000 5 H 3.745862 5.079529 4.343003 0.978013 0.000000 6 N 7.611275 6.970977 4.047202 4.816575 4.108284 7 N 5.598012 5.957619 4.026951 2.744845 1.927635 8 N 5.648649 6.166593 2.987145 2.949628 2.510055 9 N 2.566249 5.587194 5.273840 4.211308 5.162876 10 N 9.354126 11.584409 12.169076 11.763940 12.726695 11 C 6.849981 6.457083 4.488030 4.014695 3.157003 12 C 6.914273 6.766986 3.022266 4.248980 3.759337 13 C 4.686046 6.135913 2.786074 2.416388 2.488805 14 C 3.358900 4.913394 2.985872 1.375245 1.905524 15 C 3.723169 3.689940 2.415294 2.490117 2.933944 16 C 3.611906 2.338421 3.611401 2.802518 3.143478 17 C 4.722245 1.343193 3.999818 4.126952 4.357746 18 C 5.639452 2.402986 3.561416 5.045465 5.311339 19 C 5.840383 3.592151 2.339940 4.874433 5.120119 20 C 5.123883 4.060813 1.350450 3.804035 4.058813 21 C 2.868290 4.871593 3.227194 2.398734 3.203646 22 C 1.742240 5.012977 4.640925 2.912959 3.868789 23 C 1.714210 6.003893 7.032092 4.523111 5.440846 24 C 2.542488 6.113570 6.600206 4.952435 5.915377 25 C 3.988995 7.097718 7.632433 6.409295 7.373631 26 C 4.704900 8.064034 8.980432 7.375079 8.331333 27 C 6.080142 9.111369 10.011872 8.709532 9.670614 28 C 6.765979 9.305303 9.877740 9.180390 10.144192 29 C 6.299486 8.492772 8.676390 8.434121 9.383838 30 C 4.982980 7.359831 7.470755 7.048873 7.997830 31 C 8.196768 10.547730 11.128452 10.608481 11.571706 32 H 7.363141 6.710942 5.452863 4.593620 3.651201 33 H 7.417545 7.262756 2.766853 4.940226 4.603645 34 H 3.020756 2.591228 4.492625 2.425441 2.778165 35 H 6.282914 2.661210 4.490347 6.025962 6.335521 36 H 3.733076 5.617412 2.999008 3.325888 4.055283 37 H 2.445814 6.604719 8.071148 5.293667 6.157294 38 H 4.432169 8.173710 9.337258 7.230751 8.160545 39 H 6.776735 9.925421 11.033268 9.501227 10.452850 40 H 7.123162 8.896485 8.801254 9.049875 9.978459 41 H 4.920416 6.861028 6.532620 6.602170 7.519119 42 H 5.270180 6.508272 2.254853 3.352176 3.524761 43 H 4.698167 6.962337 3.828427 2.595862 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618693 6.149699 0.000000 10 N 15.666578 14.235640 13.682890 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401105 12 C 1.323149 2.200119 1.340192 7.188609 14.596810 13 C 3.609627 2.432542 1.452941 4.917436 12.381542 14 C 4.478418 2.869713 2.437497 3.778672 11.382386 15 C 4.911401 3.727342 3.281423 3.578174 10.927053 16 C 5.527339 4.202533 4.193514 3.978656 11.036968 17 C 6.102093 5.145411 5.122083 4.764407 11.226945 18 C 6.364658 5.814771 5.491833 5.028402 11.068551 19 C 5.632749 5.337003 4.737341 4.990440 11.295135 20 C 4.746496 4.253771 3.529219 4.469489 11.371329 21 C 5.770681 4.327790 3.756943 2.409088 9.955452 22 C 7.078453 5.392368 5.045569 1.301664 8.877458 23 C 9.190181 7.256637 7.183300 2.307281 7.767151 24 C 9.293489 7.566187 7.257041 1.377053 6.865390 25 C 10.618735 8.979338 8.586964 2.459685 5.389610 26 C 11.799518 10.040444 9.745694 3.737181 4.831680 27 C 13.031808 11.342228 10.983291 4.876907 3.509229 28 C 13.201963 11.689301 11.194509 5.074799 2.595171 29 C 12.166691 10.801097 10.209813 4.230077 3.509818 30 C 10.841215 9.427662 8.869367 2.846580 4.832466 31 C 14.559372 13.095143 12.565325 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147442 33 H 2.151080 3.228111 2.128638 7.336142 14.520372 34 H 5.849495 4.196450 4.458592 4.075289 11.137817 35 H 7.393972 6.894897 6.575814 5.477522 10.799658 36 H 6.018211 4.873856 4.030770 2.576110 9.735311 37 H 10.051891 8.035402 8.076356 3.350222 7.729818 38 H 11.846274 9.955934 9.788960 4.091118 5.632962 39 H 13.943043 12.180170 11.882052 5.839029 3.491918 40 H 12.479738 11.274128 10.588536 4.862925 3.493084 41 H 10.062841 8.802000 8.150201 2.480901 5.648367 42 H 3.934185 3.308009 2.069213 4.966786 12.171086 43 H 4.155940 2.792356 2.085199 5.148988 12.511094 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612702 1.517837 0.000000 15 C 4.646110 4.114575 2.695601 1.577173 0.000000 16 C 5.023500 5.028164 3.891135 2.589679 1.476576 17 C 5.729964 5.714248 4.985016 3.826620 2.448590 18 C 6.294969 5.848123 5.306482 4.375993 2.812398 19 C 5.793000 4.945944 4.520627 3.905257 2.441834 20 C 4.866041 3.897325 3.187855 2.689582 1.467407 21 C 5.470624 4.786109 2.599129 1.467241 1.586395 22 C 6.606540 6.172156 3.887695 2.619524 2.679758 23 C 8.505417 8.404799 6.089221 4.792681 4.887777 24 C 8.791905 8.376163 6.050650 4.834762 4.713236 25 C 10.189388 9.647156 7.336223 6.189877 5.938311 26 C 11.280064 10.865383 8.500008 7.333256 7.179532 27 C 12.569751 12.058152 9.710945 8.584686 8.345129 28 C 12.873097 12.166506 9.906599 8.852500 8.463536 29 C 11.938602 11.099662 8.935336 7.939739 7.448312 30 C 10.575424 9.796382 7.606651 6.570276 6.119175 31 C 14.268193 13.502960 11.268633 10.247577 9.817573 32 H 1.080240 3.137377 4.463145 4.870844 5.412791 33 H 3.151286 1.079551 2.875824 4.062026 4.425308 34 H 5.110858 5.455475 4.160085 2.758307 2.217690 35 H 7.347041 6.895367 6.352689 5.385867 3.812646 36 H 5.942568 4.881508 2.756788 2.175434 2.211869 37 H 9.280279 9.329266 7.031055 5.733537 5.866027 38 H 11.216818 10.978810 8.584273 7.387192 7.378835 39 H 13.423964 12.994240 10.615641 9.476131 9.294971 40 H 12.359803 11.379301 9.330350 8.420093 7.827105 41 H 9.896449 8.990613 6.912690 5.949633 5.389563 42 H 4.146555 2.666689 1.086079 2.177712 2.915330 43 H 3.904358 3.175873 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639112 3.741092 4.073774 3.658357 2.644543 22 C 3.098234 4.146142 4.664309 4.598907 3.857677 23 C 4.748981 5.607443 6.339035 6.638838 6.124101 24 C 4.809744 5.543451 5.970023 6.148281 5.720228 25 C 6.041443 6.588730 6.822921 7.024696 6.759720 26 C 7.159066 7.707319 8.050810 8.348227 8.088511 27 C 8.344824 8.780601 8.989548 9.289126 9.132418 28 C 8.572129 8.888389 8.870311 9.091316 9.043667 29 C 7.673762 7.948194 7.781334 7.900356 7.884808 30 C 6.367197 6.747404 6.681058 6.777042 6.655203 31 C 9.927083 10.166341 10.062701 10.287585 10.315187 32 H 5.548457 6.176942 6.868097 6.524748 5.706280 33 H 5.513155 6.114055 6.002594 4.919980 3.920985 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394928 4.392602 3.714914 2.709144 37 H 5.579777 6.383584 7.202166 7.607336 7.135659 38 H 7.262923 7.902152 8.425147 8.775527 8.434709 39 H 9.230568 9.676649 9.956433 10.306270 10.140979 40 H 8.130948 8.300620 7.946816 7.990657 8.072724 41 H 5.774420 6.114060 5.892842 5.864520 5.764103 42 H 4.309026 5.251014 5.278468 4.281195 2.974663 43 H 4.676382 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093771 4.721085 3.028429 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492808 5.521957 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295730 7.319563 9.048610 9.454140 10.879503 33 H 5.003221 6.456380 8.792678 8.603406 9.779688 34 H 2.953768 3.063580 4.300266 4.664180 5.988417 35 H 4.922233 5.323831 6.752793 6.298427 6.962143 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288249 4.840336 2.737475 2.738094 2.162735 39 H 8.220312 6.865143 5.070786 4.653168 3.404471 40 H 6.953874 6.157736 5.889766 4.632817 3.404746 41 H 4.484845 3.744491 4.035268 2.679132 2.147664 42 H 2.758845 4.154229 6.486013 6.219165 7.372837 43 H 3.082748 4.119795 6.095443 6.159433 7.451211 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228266 13.598810 12.713559 11.341171 33 H 11.051022 12.175633 12.169937 11.034672 9.786573 34 H 6.961535 8.220304 8.621810 7.868379 6.543127 35 H 8.143677 8.961588 8.749773 7.670117 6.702791 36 H 6.254988 7.325198 7.327630 6.258551 4.970894 37 H 2.922600 4.252580 5.282388 5.303576 4.304196 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735870 9.783598 8.717152 7.449100 43 H 8.517904 9.746563 10.031516 9.150136 7.832284 31 32 33 34 35 31 C 0.000000 32 H 15.006324 0.000000 33 H 13.458689 4.166948 0.000000 34 H 10.008273 5.504260 6.080761 0.000000 35 H 9.851742 7.882513 6.997008 4.191178 0.000000 36 H 8.645752 6.865467 4.864487 3.963293 5.177170 37 H 6.622018 9.745326 9.771019 5.005281 7.556381 38 H 4.582951 11.781794 11.257479 6.905986 8.587840 39 H 2.675669 14.045799 13.147906 9.025623 9.915801 40 H 2.676301 13.175498 11.220908 8.449555 7.757434 41 H 4.595917 10.706302 8.914797 6.106074 5.944869 42 H 11.092423 5.195673 2.573301 4.785175 6.271878 43 H 11.396430 4.810910 3.530611 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591383 2.279766 0.000000 39 H 8.313972 4.705980 2.453819 0.000000 40 H 6.590348 6.321168 4.956552 4.303159 0.000000 41 H 4.194419 4.776260 4.296245 4.955347 2.475365 42 H 2.491822 7.491427 8.824366 10.690017 8.997333 43 H 3.227436 6.971390 8.518678 10.596887 9.608797 41 42 43 41 H 0.000000 42 H 6.657365 0.000000 43 H 7.234763 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258422 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8530510415 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8189036254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000005 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2912 965. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1990 744. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001279 -0.000000214 -0.000000130 2 9 -0.000000237 -0.000001664 0.000000032 3 9 -0.000001301 0.000001096 0.000000142 4 8 0.000001053 0.000000556 -0.000000088 5 1 0.000001213 0.000000810 -0.000000103 6 7 -0.000000037 0.000002016 0.000000039 7 7 0.000001010 0.000001330 -0.000000096 8 7 0.000000232 0.000001804 -0.000000053 9 7 0.000000165 -0.000000151 0.000000061 10 7 -0.000001046 -0.000001902 0.000000153 11 6 0.000000678 0.000001681 -0.000000094 12 6 -0.000000183 0.000002137 -0.000000008 13 6 0.000000241 0.000001668 -0.000000020 14 6 0.000000495 0.000001046 -0.000000074 15 6 -0.000000280 0.000000194 0.000000017 16 6 0.000000005 -0.000000499 -0.000000012 17 6 -0.000000521 -0.000001020 0.000000044 18 6 -0.000001313 -0.000000846 0.000000094 19 6 -0.000001430 -0.000000205 0.000000174 20 6 -0.000000891 0.000000513 0.000000035 21 6 -0.000000090 0.000000583 0.000000058 22 6 0.000000468 0.000000030 -0.000000081 23 6 0.000001168 -0.000000710 -0.000000097 24 6 0.000000464 -0.000000618 -0.000000036 25 6 0.000000206 -0.000000872 -0.000000041 26 6 0.000000585 -0.000001241 -0.000000020 27 6 0.000000287 -0.000001414 -0.000000036 28 6 -0.000000470 -0.000001370 0.000000133 29 6 -0.000000881 -0.000001155 0.000000179 30 6 -0.000000555 -0.000000774 0.000000093 31 6 -0.000000673 -0.000001857 -0.000000164 32 1 0.000001063 0.000001436 -0.000000092 33 1 -0.000000723 0.000002391 0.000000056 34 1 0.000000610 -0.000000636 -0.000000060 35 1 -0.000001655 -0.000001339 0.000000174 36 1 -0.000000416 0.000000928 0.000000019 37 1 0.000001626 -0.000001050 -0.000000160 38 1 0.000001177 -0.000001281 -0.000000138 39 1 0.000000637 -0.000001774 -0.000000103 40 1 -0.000001445 -0.000001044 0.000000143 41 1 -0.000000896 -0.000000538 0.000000106 42 1 -0.000000302 0.000001917 0.000000018 43 1 0.000000682 0.000002039 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000092 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 1.41D-11 DEPred=-1.18D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.40250577D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03971 0.96029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 -0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 -0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 0.00000 2.77300 R25 2.99785 0.00000 -0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 -0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 -0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 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-0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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 0.000005 0.000004 NO Predicted change in Energy=-1.118313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726267 5.241554 7.313089 2 9 0 -1.081848 8.017223 3.886859 3 9 0 3.941681 9.708343 4.064340 4 8 0 3.113903 5.632914 4.849576 5 1 0 3.282474 5.418423 3.910381 6 7 0 5.207424 7.486108 0.927557 7 7 0 4.350357 6.048696 2.434522 8 7 0 4.957701 7.084134 3.062210 9 7 0 2.066881 7.504835 8.473769 10 7 0 -0.539513 9.410693 15.374368 11 6 0 4.524215 6.338769 1.157617 12 6 0 5.457640 7.928342 2.149254 13 6 0 4.960713 7.154506 4.513443 14 6 0 3.562376 6.916837 5.053810 15 6 0 2.450017 8.030575 4.955226 16 6 0 1.092105 7.559631 4.616757 17 6 0 0.152608 8.435599 4.211276 18 6 0 0.395084 9.854218 4.354260 19 6 0 1.684762 10.264456 4.333359 20 6 0 2.693080 9.394720 4.472200 21 6 0 3.118967 7.538265 6.306812 22 6 0 2.337692 6.872025 7.368987 23 6 0 1.066165 5.465769 8.879138 24 6 0 1.345607 6.720375 9.345927 25 6 0 0.942364 7.281870 10.649957 26 6 0 0.409145 6.470517 11.659458 27 6 0 0.024273 7.012882 12.874901 28 6 0 0.175019 8.386309 13.099506 29 6 0 0.713254 9.206755 12.102089 30 6 0 1.092518 8.653110 10.889363 31 6 0 -0.220058 8.952814 14.357617 32 1 0 4.145224 5.699403 0.373718 33 1 0 5.983063 8.833397 2.414280 34 1 0 0.855989 6.507995 4.712378 35 1 0 -0.443547 10.491749 4.629374 36 1 0 3.764687 8.310619 6.711808 37 1 0 0.507946 4.673837 9.356468 38 1 0 0.300744 5.402562 11.506666 39 1 0 -0.386285 6.377455 13.651148 40 1 0 0.830659 10.269930 12.278245 41 1 0 1.509706 9.282275 10.112405 42 1 0 5.360189 8.120783 4.807205 43 1 0 5.603751 6.364724 4.909675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227705 0.000000 3 F 5.951020 5.303511 0.000000 4 O 2.854399 4.920983 4.232131 0.000000 5 H 3.745862 5.079529 4.343003 0.978013 0.000000 6 N 7.611274 6.970975 4.047202 4.816575 4.108284 7 N 5.598012 5.957619 4.026952 2.744846 1.927635 8 N 5.648649 6.166592 2.987145 2.949628 2.510055 9 N 2.566249 5.587198 5.273840 4.211308 5.162876 10 N 9.354127 11.584418 12.169077 11.763940 12.726696 11 C 6.849980 6.457082 4.488030 4.014695 3.157003 12 C 6.914273 6.766984 3.022266 4.248980 3.759337 13 C 4.686048 6.135913 2.786074 2.416388 2.488805 14 C 3.358900 4.913394 2.985872 1.375245 1.905524 15 C 3.723167 3.689940 2.415294 2.490117 2.933943 16 C 3.611903 2.338421 3.611401 2.802518 3.143478 17 C 4.722242 1.343193 3.999818 4.126952 4.357746 18 C 5.639449 2.402986 3.561416 5.045465 5.311339 19 C 5.840381 3.592151 2.339940 4.874433 5.120120 20 C 5.123882 4.060813 1.350450 3.804035 4.058813 21 C 2.868290 4.871593 3.227194 2.398734 3.203646 22 C 1.742240 5.012978 4.640925 2.912959 3.868789 23 C 1.714210 6.003892 7.032091 4.523111 5.440846 24 C 2.542488 6.113573 6.600206 4.952435 5.915377 25 C 3.988995 7.097723 7.632433 6.409295 7.373631 26 C 4.704900 8.064035 8.980432 7.375079 8.331334 27 C 6.080142 9.111372 10.011872 8.709532 9.670614 28 C 6.765979 9.305311 9.877740 9.180390 10.144192 29 C 6.299486 8.492784 8.676390 8.434121 9.383838 30 C 4.982980 7.359843 7.470755 7.048873 7.997830 31 C 8.196768 10.547738 11.128452 10.608481 11.571706 32 H 7.363141 6.710941 5.452863 4.593620 3.651201 33 H 7.417545 7.262754 2.766852 4.940226 4.603645 34 H 3.020754 2.591228 4.492625 2.425441 2.778164 35 H 6.282910 2.661210 4.490347 6.025962 6.335520 36 H 3.733076 5.617412 2.999007 3.325888 4.055283 37 H 2.445814 6.604718 8.071147 5.293667 6.157294 38 H 4.432169 8.173706 9.337258 7.230752 8.160545 39 H 6.776735 9.925421 11.033268 9.501228 10.452850 40 H 7.123162 8.896501 8.801254 9.049875 9.978459 41 H 4.920416 6.861044 6.532620 6.602170 7.519119 42 H 5.270181 6.508272 2.254853 3.352176 3.524761 43 H 4.698169 6.962337 3.828427 2.595862 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618693 6.149699 0.000000 10 N 15.666577 14.235640 13.682889 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401106 12 C 1.323149 2.200119 1.340192 7.188608 14.596809 13 C 3.609627 2.432542 1.452941 4.917435 12.381541 14 C 4.478417 2.869713 2.437497 3.778672 11.382386 15 C 4.911400 3.727342 3.281423 3.578176 10.927055 16 C 5.527338 4.202533 4.193513 3.978659 11.036973 17 C 6.102091 5.145411 5.122083 4.764411 11.226952 18 C 6.364657 5.814772 5.491833 5.028405 11.068557 19 C 5.632748 5.337003 4.737341 4.990442 11.295139 20 C 4.746495 4.253771 3.529219 4.469490 11.371331 21 C 5.770681 4.327790 3.756943 2.409087 9.955452 22 C 7.078452 5.392368 5.045569 1.301664 8.877458 23 C 9.190181 7.256637 7.183300 2.307281 7.767151 24 C 9.293489 7.566187 7.257041 1.377053 6.865390 25 C 10.618734 8.979338 8.586963 2.459685 5.389610 26 C 11.799518 10.040445 9.745695 3.737181 4.831680 27 C 13.031808 11.342229 10.983291 4.876908 3.509229 28 C 13.201962 11.689301 11.194508 5.074799 2.595171 29 C 12.166690 10.801097 10.209812 4.230076 3.509818 30 C 10.841214 9.427662 8.869366 2.846580 4.832466 31 C 14.559371 13.095143 12.565324 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147443 33 H 2.151080 3.228111 2.128638 7.336141 14.520370 34 H 5.849493 4.196450 4.458591 4.075292 11.137822 35 H 7.393971 6.894897 6.575814 5.477525 10.799665 36 H 6.018211 4.873856 4.030770 2.576109 9.735309 37 H 10.051890 8.035402 8.076356 3.350222 7.729818 38 H 11.846274 9.955935 9.788961 4.091119 5.632962 39 H 13.943043 12.180170 11.882053 5.839030 3.491919 40 H 12.479737 11.274128 10.588534 4.862924 3.493084 41 H 10.062841 8.802000 8.150199 2.480900 5.648366 42 H 3.934185 3.308009 2.069213 4.966786 12.171084 43 H 4.155940 2.792356 2.085199 5.148986 12.511091 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612702 1.517837 0.000000 15 C 4.646110 4.114575 2.695601 1.577173 0.000000 16 C 5.023498 5.028163 3.891135 2.589679 1.476576 17 C 5.729963 5.714247 4.985015 3.826620 2.448590 18 C 6.294968 5.848121 5.306482 4.375993 2.812398 19 C 5.793000 4.945943 4.520627 3.905257 2.441834 20 C 4.866040 3.897324 3.187855 2.689581 1.467407 21 C 5.470624 4.786109 2.599129 1.467241 1.586395 22 C 6.606540 6.172155 3.887695 2.619524 2.679758 23 C 8.505417 8.404799 6.089222 4.792681 4.887777 24 C 8.791905 8.376163 6.050650 4.834762 4.713237 25 C 10.189388 9.647155 7.336222 6.189877 5.938312 26 C 11.280064 10.865383 8.500009 7.333257 7.179532 27 C 12.569751 12.058152 9.710946 8.584687 8.345130 28 C 12.873098 12.166505 9.906598 8.852500 8.463538 29 C 11.938602 11.099660 8.935333 7.939738 7.448315 30 C 10.575424 9.796381 7.606648 6.570275 6.119178 31 C 14.268194 13.502959 11.268631 10.247576 9.817575 32 H 1.080240 3.137377 4.463145 4.870844 5.412790 33 H 3.151287 1.079551 2.875824 4.062025 4.425307 34 H 5.110856 5.455473 4.160085 2.758307 2.217690 35 H 7.347040 6.895365 6.352689 5.385867 3.812646 36 H 5.942568 4.881508 2.756789 2.175434 2.211869 37 H 9.280279 9.329266 7.031055 5.733538 5.866027 38 H 11.216818 10.978811 8.584275 7.387193 7.378834 39 H 13.423965 12.994240 10.615642 9.476132 9.294971 40 H 12.359803 11.379298 9.330346 8.420092 7.827109 41 H 9.896450 8.990611 6.912686 5.949632 5.389567 42 H 4.146555 2.666689 1.086079 2.177712 2.915330 43 H 3.904358 3.175873 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639112 3.741092 4.073774 3.658357 2.644543 22 C 3.098235 4.146142 4.664309 4.598907 3.857677 23 C 4.748980 5.607442 6.339034 6.638837 6.124100 24 C 4.809746 5.543453 5.970025 6.148281 5.720229 25 C 6.041446 6.588734 6.822924 7.024698 6.759721 26 C 7.159067 7.707320 8.050811 8.348227 8.088511 27 C 8.344826 8.780602 8.989550 9.289127 9.132418 28 C 8.572133 8.888395 8.870317 9.091319 9.043668 29 C 7.673769 7.948203 7.781343 7.900362 7.884811 30 C 6.367203 6.747413 6.681066 6.777047 6.655206 31 C 9.927088 10.166347 10.062707 10.287588 10.315189 32 H 5.548456 6.176941 6.868096 6.524748 5.706280 33 H 5.513154 6.114053 6.002592 4.919979 3.920983 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394928 4.392602 3.714913 2.709144 37 H 5.579776 6.383582 7.202164 7.607334 7.135658 38 H 7.262922 7.902150 8.425144 8.775525 8.434708 39 H 9.230568 9.676649 9.956432 10.306270 10.140979 40 H 8.130957 8.300632 7.946828 7.990665 8.072728 41 H 5.774429 6.114073 5.892854 5.864528 5.764107 42 H 4.309026 5.251014 5.278468 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492807 5.521957 4.950448 3.765419 2.422056 30 C 5.133142 4.137121 3.768401 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295730 7.319563 9.048610 9.454140 10.879504 33 H 5.003221 6.456380 8.792678 8.603406 9.779687 34 H 2.953768 3.063581 4.300267 4.664183 5.988421 35 H 4.922233 5.323831 6.752792 6.298428 6.962147 36 H 1.085130 2.130201 4.480236 3.914002 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288250 4.840336 2.737475 2.738095 2.162735 39 H 8.220313 6.865143 5.070785 4.653168 3.404471 40 H 6.953873 6.157736 5.889766 4.632817 3.404746 41 H 4.484844 3.744490 4.035269 2.679132 2.147664 42 H 2.758845 4.154229 6.486014 6.219165 7.372836 43 H 3.082749 4.119795 6.095444 6.159433 7.451210 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228266 13.598811 12.713560 11.341172 33 H 11.051022 12.175633 12.169935 11.034669 9.786571 34 H 6.961537 8.220306 8.621815 7.868386 6.543134 35 H 8.143677 8.961589 8.749779 7.670128 6.702802 36 H 6.254989 7.325198 7.327628 6.258549 4.970891 37 H 2.922599 4.252580 5.282388 5.303577 4.304197 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735870 9.783596 8.717148 7.449097 43 H 8.517905 9.746563 10.031514 9.150132 7.832279 31 32 33 34 35 31 C 0.000000 32 H 15.006325 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008279 5.504258 6.080760 0.000000 35 H 9.851750 7.882513 6.997006 4.191179 0.000000 36 H 8.645750 6.865467 4.864487 3.963294 5.177170 37 H 6.622018 9.745325 9.771019 5.005281 7.556379 38 H 4.582951 11.781794 11.257480 6.905984 8.587836 39 H 2.675669 14.045799 13.147907 9.025624 9.915800 40 H 2.676301 13.175500 11.220905 8.449564 7.757449 41 H 4.595917 10.706303 8.914793 6.106084 5.944884 42 H 11.092421 5.195673 2.573301 4.785175 6.271879 43 H 11.396428 4.810910 3.530611 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591385 2.279764 0.000000 39 H 8.313972 4.705979 2.453819 0.000000 40 H 6.590344 6.321169 4.956552 4.303159 0.000000 41 H 4.194415 4.776261 4.296245 4.955347 2.475364 42 H 2.491822 7.491428 8.824369 10.690018 8.997328 43 H 3.227437 6.971391 8.518681 10.596888 9.608791 41 42 43 41 H 0.000000 42 H 6.657359 0.000000 43 H 7.234757 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258422 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8530102852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8188628701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1226. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2246 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2449 2228. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001326 -0.000000261 -0.000000111 2 9 -0.000000263 -0.000001668 0.000000031 3 9 -0.000001197 0.000001127 0.000000103 4 8 0.000001070 0.000000592 -0.000000099 5 1 0.000001208 0.000000798 -0.000000113 6 7 0.000000059 0.000001998 0.000000022 7 7 0.000000862 0.000001429 -0.000000082 8 7 0.000000273 0.000001799 -0.000000060 9 7 0.000000063 -0.000000134 0.000000021 10 7 -0.000001003 -0.000001969 0.000000054 11 6 0.000000662 0.000001657 -0.000000092 12 6 -0.000000164 0.000002104 0.000000017 13 6 0.000000225 0.000001680 -0.000000014 14 6 0.000000456 0.000001028 -0.000000053 15 6 -0.000000276 0.000000130 0.000000033 16 6 0.000000016 -0.000000496 0.000000003 17 6 -0.000000458 -0.000000988 0.000000046 18 6 -0.000001297 -0.000000835 0.000000106 19 6 -0.000001561 -0.000000139 0.000000157 20 6 -0.000000944 0.000000434 0.000000080 21 6 -0.000000050 0.000000585 -0.000000006 22 6 0.000000440 0.000000062 -0.000000040 23 6 0.000001198 -0.000000730 -0.000000080 24 6 0.000000484 -0.000000581 -0.000000054 25 6 0.000000181 -0.000000887 -0.000000013 26 6 0.000000671 -0.000001242 -0.000000053 27 6 0.000000349 -0.000001596 -0.000000045 28 6 -0.000000428 -0.000001431 -0.000000003 29 6 -0.000000892 -0.000001042 0.000000023 30 6 -0.000000618 -0.000000803 0.000000041 31 6 -0.000000798 -0.000001668 0.000000210 32 1 0.000001050 0.000001445 -0.000000096 33 1 -0.000000701 0.000002366 0.000000055 34 1 0.000000612 -0.000000612 -0.000000053 35 1 -0.000001627 -0.000001361 0.000000156 36 1 -0.000000411 0.000000919 0.000000028 37 1 0.000001644 -0.000001054 -0.000000152 38 1 0.000001241 -0.000001272 -0.000000103 39 1 0.000000693 -0.000001784 -0.000000044 40 1 -0.000001514 -0.000001013 0.000000141 41 1 -0.000000961 -0.000000528 0.000000091 42 1 -0.000000301 0.000001904 0.000000017 43 1 0.000000684 0.000002038 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000888 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 0.000000025 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= -3.87D-11 DEPred=-1.12D-11 R= 3.46D+00 Trust test= 3.46D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.39990556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80587 0.19413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 -0.00000 0.00000 0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.876238D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726270 5.241553 7.313090 2 9 0 -1.081849 8.017225 3.886870 3 9 0 3.941681 9.708342 4.064337 4 8 0 3.113904 5.632914 4.849575 5 1 0 3.282473 5.418423 3.910380 6 7 0 5.207423 7.486109 0.927555 7 7 0 4.350354 6.048697 2.434520 8 7 0 4.957701 7.084134 3.062208 9 7 0 2.066886 7.504833 8.473769 10 7 0 -0.539523 9.410696 15.374362 11 6 0 4.524212 6.338771 1.157615 12 6 0 5.457641 7.928341 2.149252 13 6 0 4.960714 7.154505 4.513441 14 6 0 3.562378 6.916837 5.053810 15 6 0 2.450019 8.030574 4.955227 16 6 0 1.092105 7.559631 4.616761 17 6 0 0.152608 8.435600 4.211284 18 6 0 0.395085 9.854218 4.354270 19 6 0 1.684763 10.264455 4.333366 20 6 0 2.693081 9.394719 4.472201 21 6 0 3.118970 7.538264 6.306813 22 6 0 2.337696 6.872023 7.368988 23 6 0 1.066168 5.465768 8.879138 24 6 0 1.345610 6.720374 9.345927 25 6 0 0.942365 7.281870 10.649957 26 6 0 0.409145 6.470517 11.659458 27 6 0 0.024271 7.012883 12.874899 28 6 0 0.175015 8.386310 13.099503 29 6 0 0.713252 9.206756 12.102086 30 6 0 1.092518 8.653110 10.889361 31 6 0 -0.220065 8.952817 14.357612 32 1 0 4.145219 5.699406 0.373716 33 1 0 5.983065 8.833395 2.414278 34 1 0 0.855990 6.507995 4.712381 35 1 0 -0.443545 10.491750 4.629389 36 1 0 3.764691 8.310618 6.711807 37 1 0 0.507949 4.673836 9.356468 38 1 0 0.300746 5.402562 11.506666 39 1 0 -0.386288 6.377456 13.651146 40 1 0 0.830655 10.269931 12.278241 41 1 0 1.509706 9.282275 10.112403 42 1 0 5.360190 8.120782 4.807202 43 1 0 5.603752 6.364724 4.909672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227702 0.000000 3 F 5.951021 5.303511 0.000000 4 O 2.854399 4.920984 4.232131 0.000000 5 H 3.745862 5.079531 4.343002 0.978013 0.000000 6 N 7.611275 6.970981 4.047200 4.816575 4.108285 7 N 5.598012 5.957622 4.026949 2.744846 1.927636 8 N 5.648650 6.166595 2.987144 2.949629 2.510055 9 N 2.566249 5.587193 5.273842 4.211308 5.162875 10 N 9.354126 11.584401 12.169078 11.763941 12.726695 11 C 6.849981 6.457086 4.488027 4.014695 3.157004 12 C 6.914273 6.766989 3.022265 4.248981 3.759337 13 C 4.686048 6.135914 2.786074 2.416388 2.488806 14 C 3.358900 4.913394 2.985872 1.375245 1.905524 15 C 3.723167 3.689940 2.415294 2.490117 2.933943 16 C 3.611902 2.338421 3.611401 2.802519 3.143478 17 C 4.722240 1.343193 3.999818 4.126953 4.357747 18 C 5.639446 2.402986 3.561416 5.045465 5.311340 19 C 5.840379 3.592151 2.339940 4.874433 5.120119 20 C 5.123881 4.060813 1.350450 3.804035 4.058812 21 C 2.868290 4.871592 3.227196 2.398734 3.203646 22 C 1.742240 5.012975 4.640926 2.912959 3.868789 23 C 1.714210 6.003886 7.032092 4.523111 5.440846 24 C 2.542487 6.113566 6.600207 4.952435 5.915377 25 C 3.988995 7.097713 7.632434 6.409295 7.373631 26 C 4.704900 8.064025 8.980433 7.375080 8.331334 27 C 6.080142 9.111359 10.011873 8.709533 9.670614 28 C 6.765979 9.305297 9.877741 9.180390 10.144192 29 C 6.299486 8.492770 8.676391 8.434120 9.383838 30 C 4.982980 7.359831 7.470757 7.048873 7.997830 31 C 8.196768 10.547723 11.128453 10.608481 11.571706 32 H 7.363141 6.710945 5.452860 4.593620 3.651202 33 H 7.417546 7.262760 2.766853 4.940227 4.603646 34 H 3.020754 2.591228 4.492624 2.425442 2.778164 35 H 6.282907 2.661210 4.490347 6.025961 6.335521 36 H 3.733076 5.617411 2.999010 3.325888 4.055283 37 H 2.445814 6.604711 8.071148 5.293667 6.157294 38 H 4.432170 8.173697 9.337260 7.230752 8.160546 39 H 6.776735 9.925408 11.033269 9.501228 10.452850 40 H 7.123162 8.896486 8.801255 9.049874 9.978458 41 H 4.920415 6.861033 6.532621 6.602169 7.519118 42 H 5.270181 6.508273 2.254854 3.352176 3.524761 43 H 4.698169 6.962338 3.828428 2.595862 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618693 6.149699 0.000000 10 N 15.666578 14.235640 13.682890 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401105 12 C 1.323149 2.200119 1.340192 7.188609 14.596810 13 C 3.609627 2.432542 1.452941 4.917436 12.381543 14 C 4.478418 2.869713 2.437497 3.778672 11.382386 15 C 4.911401 3.727341 3.281423 3.578175 10.927052 16 C 5.527340 4.202533 4.193514 3.978657 11.036966 17 C 6.102096 5.145413 5.122085 4.764406 11.226939 18 C 6.364662 5.814773 5.491836 5.028400 11.068542 19 C 5.632752 5.337004 4.737342 4.990438 11.295129 20 C 4.746496 4.253770 3.529219 4.469490 11.371327 21 C 5.770682 4.327790 3.756943 2.409087 9.955452 22 C 7.078453 5.392368 5.045570 1.301664 8.877458 23 C 9.190182 7.256637 7.183301 2.307281 7.767151 24 C 9.293489 7.566187 7.257041 1.377053 6.865390 25 C 10.618735 8.979338 8.586964 2.459685 5.389610 26 C 11.799518 10.040445 9.745696 3.737181 4.831680 27 C 13.031808 11.342229 10.983292 4.876908 3.509229 28 C 13.201963 11.689301 11.194509 5.074799 2.595171 29 C 12.166690 10.801096 10.209812 4.230076 3.509818 30 C 10.841214 9.427662 8.869366 2.846580 4.832466 31 C 14.559372 13.095143 12.565325 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147441 33 H 2.151080 3.228111 2.128638 7.336142 14.520372 34 H 5.849494 4.196449 4.458592 4.075292 11.137817 35 H 7.393977 6.894899 6.575816 5.477517 10.799645 36 H 6.018212 4.873856 4.030771 2.576110 9.735311 37 H 10.051891 8.035402 8.076357 3.350222 7.729818 38 H 11.846275 9.955935 9.788962 4.091119 5.632962 39 H 13.943044 12.180171 11.882054 5.839030 3.491919 40 H 12.479737 11.274127 10.588535 4.862924 3.493084 41 H 10.062840 8.801999 8.150199 2.480900 5.648367 42 H 3.934185 3.308009 2.069213 4.966786 12.171087 43 H 4.155940 2.792357 2.085199 5.148987 12.511096 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646109 4.114576 2.695600 1.577172 0.000000 16 C 5.023499 5.028165 3.891135 2.589680 1.476576 17 C 5.729966 5.714251 4.985016 3.826620 2.448590 18 C 6.294971 5.848126 5.306483 4.375993 2.812398 19 C 5.793001 4.945947 4.520627 3.905256 2.441834 20 C 4.866040 3.897326 3.187855 2.689581 1.467407 21 C 5.470624 4.786110 2.599129 1.467242 1.586395 22 C 6.606540 6.172156 3.887695 2.619524 2.679758 23 C 8.505417 8.404800 6.089222 4.792682 4.887776 24 C 8.791905 8.376163 6.050650 4.834763 4.713236 25 C 10.189388 9.647156 7.336224 6.189877 5.938310 26 C 11.280064 10.865384 8.500010 7.333257 7.179530 27 C 12.569751 12.058153 9.710947 8.584687 8.345128 28 C 12.873097 12.166506 9.906600 8.852500 8.463535 29 C 11.938602 11.099661 8.935335 7.939738 7.448313 30 C 10.575424 9.796382 7.606650 6.570275 6.119176 31 C 14.268193 13.502961 11.268634 10.247577 9.817573 32 H 1.080240 3.137377 4.463145 4.870844 5.412789 33 H 3.151286 1.079551 2.875824 4.062026 4.425309 34 H 5.110856 5.455475 4.160086 2.758308 2.217691 35 H 7.347044 6.895370 6.352689 5.385866 3.812645 36 H 5.942568 4.881509 2.756789 2.175434 2.211869 37 H 9.280279 9.329267 7.031056 5.733538 5.866026 38 H 11.216818 10.978812 8.584276 7.387193 7.378833 39 H 13.423965 12.994241 10.615644 9.476132 9.294969 40 H 12.359802 11.379299 9.330348 8.420092 7.827106 41 H 9.896448 8.990611 6.912687 5.949632 5.389565 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904358 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639112 3.741091 4.073772 3.658355 2.644543 22 C 3.098234 4.146140 4.664306 4.598904 3.857677 23 C 4.748978 5.607438 6.339028 6.638833 6.124099 24 C 4.809743 5.543448 5.970018 6.148277 5.720228 25 C 6.041442 6.588726 6.822915 7.024691 6.759719 26 C 7.159063 7.707312 8.050801 8.348221 8.088509 27 C 8.344821 8.780593 8.989539 9.289119 9.132416 28 C 8.572127 8.888384 8.870304 9.091311 9.043665 29 C 7.673763 7.948192 7.781330 7.900353 7.884808 30 C 6.367198 6.747404 6.681055 6.777039 6.655203 31 C 9.927081 10.166335 10.062693 10.287579 10.315185 32 H 5.548457 6.176944 6.868099 6.524749 5.706280 33 H 5.513157 6.114058 6.002598 4.919983 3.920986 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394927 4.392600 3.714911 2.709144 37 H 5.579773 6.383577 7.202158 7.607330 7.135657 38 H 7.262919 7.902143 8.425136 8.775519 8.434707 39 H 9.230563 9.676640 9.956421 10.306262 10.140977 40 H 8.130950 8.300621 7.946814 7.990655 8.072724 41 H 5.774424 6.114064 5.892843 5.864520 5.764104 42 H 4.309026 5.251014 5.278468 4.281194 2.974662 43 H 4.676383 5.872925 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492807 5.521957 4.950447 3.765419 2.422056 30 C 5.133142 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295730 7.319563 9.048610 9.454140 10.879503 33 H 5.003222 6.456381 8.792679 8.603407 9.779688 34 H 2.953769 3.063582 4.300265 4.664181 5.988418 35 H 4.922230 5.323826 6.752784 6.298419 6.962134 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288250 4.840337 2.737475 2.738094 2.162735 39 H 8.220313 6.865143 5.070785 4.653168 3.404471 40 H 6.953873 6.157736 5.889766 4.632817 3.404746 41 H 4.484844 3.744490 4.035268 2.679132 2.147664 42 H 2.758845 4.154229 6.486015 6.219166 7.372838 43 H 3.082749 4.119795 6.095445 6.159434 7.451212 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228265 13.598810 12.713558 11.341170 33 H 11.051024 12.175635 12.169937 11.034671 9.786572 34 H 6.961534 8.220302 8.621811 7.868381 6.543130 35 H 8.143664 8.961574 8.749762 7.670110 6.702786 36 H 6.254990 7.325199 7.327630 6.258550 4.970892 37 H 2.922600 4.252580 5.282388 5.303577 4.304196 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735872 9.783599 8.717150 7.449098 43 H 8.517907 9.746567 10.031517 9.150135 7.832282 31 32 33 34 35 31 C 0.000000 32 H 15.006323 0.000000 33 H 13.458690 4.166948 0.000000 34 H 10.008274 5.504258 6.080762 0.000000 35 H 9.851730 7.882516 6.997012 4.191179 0.000000 36 H 8.645752 6.865467 4.864488 3.963294 5.177166 37 H 6.622018 9.745325 9.771021 5.005279 7.556371 38 H 4.582952 11.781794 11.257482 6.905982 8.587825 39 H 2.675669 14.045798 13.147909 9.025620 9.915785 40 H 2.676301 13.175498 11.220906 8.449559 7.757430 41 H 4.595917 10.706302 8.914795 6.106080 5.944868 42 H 11.092424 5.195673 2.573301 4.785175 6.271878 43 H 11.396432 4.810910 3.530610 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591386 2.279765 0.000000 39 H 8.313974 4.705979 2.453819 0.000000 40 H 6.590345 6.321169 4.956552 4.303159 0.000000 41 H 4.194415 4.776260 4.296245 4.955347 2.475365 42 H 2.491822 7.491429 8.824370 10.690021 8.997330 43 H 3.227436 6.971392 8.518683 10.596892 9.608794 41 42 43 41 H 0.000000 42 H 6.657361 0.000000 43 H 7.234759 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258424 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8531710576 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8190236389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2852 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2653 2493. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 2 cycles NFock= 2 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 0.000001329 -0.000000272 -0.000000125 2 9 -0.000000226 -0.000001678 0.000000002 3 9 -0.000001198 0.000001134 0.000000137 4 8 0.000001093 0.000000607 -0.000000094 5 1 0.000001215 0.000000794 -0.000000113 6 7 0.000000056 0.000001991 0.000000026 7 7 0.000000870 0.000001444 -0.000000085 8 7 0.000000273 0.000001779 -0.000000010 9 7 0.000000017 -0.000000116 0.000000006 10 7 -0.000000959 -0.000001986 0.000000078 11 6 0.000000714 0.000001618 -0.000000105 12 6 -0.000000227 0.000002134 -0.000000005 13 6 0.000000229 0.000001687 -0.000000025 14 6 0.000000444 0.000000971 -0.000000018 15 6 -0.000000295 0.000000231 0.000000029 16 6 0.000000018 -0.000000505 0.000000025 17 6 -0.000000506 -0.000000932 0.000000042 18 6 -0.000001245 -0.000000911 0.000000090 19 6 -0.000001545 -0.000000135 0.000000106 20 6 -0.000001005 0.000000431 0.000000147 21 6 0.000000039 0.000000556 -0.000000020 22 6 0.000000373 0.000000065 -0.000000057 23 6 0.000001182 -0.000000711 -0.000000104 24 6 0.000000506 -0.000000582 -0.000000040 25 6 0.000000154 -0.000000883 -0.000000021 26 6 0.000000617 -0.000001216 -0.000000068 27 6 0.000000328 -0.000001600 -0.000000051 28 6 -0.000000409 -0.000001449 0.000000008 29 6 -0.000000858 -0.000001049 0.000000025 30 6 -0.000000587 -0.000000808 0.000000050 31 6 -0.000000830 -0.000001651 0.000000196 32 1 0.000001064 0.000001438 -0.000000096 33 1 -0.000000710 0.000002381 0.000000056 34 1 0.000000602 -0.000000625 -0.000000047 35 1 -0.000001642 -0.000001350 0.000000117 36 1 -0.000000410 0.000000914 0.000000025 37 1 0.000001665 -0.000001057 -0.000000145 38 1 0.000001229 -0.000001273 -0.000000106 39 1 0.000000691 -0.000001776 -0.000000044 40 1 -0.000001486 -0.000001017 0.000000157 41 1 -0.000000948 -0.000000535 0.000000099 42 1 -0.000000299 0.000001904 0.000000024 43 1 0.000000677 0.000002040 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002381 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000043 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 173 Trust test= 0.00D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.56109046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 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R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 -0.00000 0.00000 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0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 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 0.000053 0.000004 NO Predicted change in Energy=-2.331484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726219 5.241576 7.313075 2 9 0 -1.081846 8.017173 3.886766 3 9 0 3.941662 9.708353 4.064346 4 8 0 3.113909 5.632922 4.849589 5 1 0 3.282492 5.418424 3.910398 6 7 0 5.207447 7.486111 0.927580 7 7 0 4.350390 6.048694 2.434546 8 7 0 4.957712 7.084146 3.062233 9 7 0 2.066859 7.504846 8.473769 10 7 0 -0.539422 9.410668 15.374420 11 6 0 4.524254 6.338763 1.157640 12 6 0 5.457646 7.928356 2.149276 13 6 0 4.960708 7.154527 4.513465 14 6 0 3.562367 6.916851 5.053818 15 6 0 2.449996 8.030575 4.955209 16 6 0 1.092095 7.559613 4.616719 17 6 0 0.152598 8.435567 4.211207 18 6 0 0.395056 9.854189 4.354179 19 6 0 1.684730 10.264442 4.333304 20 6 0 2.693053 9.394719 4.472177 21 6 0 3.118934 7.538284 6.306809 22 6 0 2.337657 6.872041 7.368982 23 6 0 1.066127 5.465786 8.879129 24 6 0 1.345582 6.720386 9.345926 25 6 0 0.942358 7.281874 10.649966 26 6 0 0.409100 6.470525 11.659450 27 6 0 0.024252 7.012882 12.874902 28 6 0 0.175061 8.386298 13.099537 29 6 0 0.713334 9.206739 12.102136 30 6 0 1.092573 8.653103 10.889399 31 6 0 -0.219990 8.952796 14.357659 32 1 0 4.145280 5.699386 0.373743 33 1 0 5.983053 8.833420 2.414300 34 1 0 0.855988 6.507976 4.712346 35 1 0 -0.443589 10.491715 4.629265 36 1 0 3.764639 8.310650 6.711805 37 1 0 0.507908 4.673853 9.356457 38 1 0 0.300649 5.402579 11.506636 39 1 0 -0.386336 6.377458 13.651136 40 1 0 0.830787 10.269906 12.278313 41 1 0 1.509790 9.282264 10.112454 42 1 0 5.360174 8.120809 4.807225 43 1 0 5.603747 6.364753 4.909709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227692 0.000000 3 F 5.951010 5.303513 0.000000 4 O 2.854399 4.920979 4.232130 0.000000 5 H 3.745861 5.079517 4.343005 0.978013 0.000000 6 N 7.611270 6.970941 4.047206 4.816573 4.108283 7 N 5.598014 5.957603 4.026960 2.744847 1.927637 8 N 5.648652 6.166576 2.987148 2.949628 2.510055 9 N 2.566249 5.587254 5.273836 4.211306 5.162875 10 N 9.354129 11.584569 12.169079 11.763938 12.726697 11 C 6.849978 6.457054 4.488039 4.014695 3.157003 12 C 6.914272 6.766957 3.022266 4.248978 3.759336 13 C 4.686055 6.135907 2.786071 2.416388 2.488805 14 C 3.358902 4.913393 2.985867 1.375245 1.905524 15 C 3.723158 3.689939 2.415293 2.490116 2.933941 16 C 3.611890 2.338421 3.611402 2.802516 3.143472 17 C 4.722229 1.343193 3.999819 4.126950 4.357737 18 C 5.639438 2.402986 3.561416 5.045463 5.311331 19 C 5.840372 3.592152 2.339939 4.874432 5.120116 20 C 5.123871 4.060813 1.350450 3.804034 4.058811 21 C 2.868291 4.871600 3.227184 2.398733 3.203645 22 C 1.742239 5.012998 4.640917 2.912958 3.868787 23 C 1.714210 6.003919 7.032084 4.523111 5.440845 24 C 2.542488 6.113631 6.600201 4.952434 5.915377 25 C 3.988996 7.097811 7.632431 6.409293 7.373632 26 C 4.704900 8.064096 8.980430 7.375077 8.331332 27 C 6.080143 9.111457 10.011871 8.709530 9.670613 28 C 6.765981 9.305439 9.877742 9.180389 10.144194 29 C 6.299488 8.492940 8.676392 8.434119 9.383841 30 C 4.982982 7.359984 7.470757 7.048872 7.997833 31 C 8.196770 10.547880 11.128455 10.608479 11.571708 32 H 7.363137 6.710910 5.452874 4.593621 3.651202 33 H 7.417545 7.262727 2.766846 4.940224 4.603644 34 H 3.020739 2.591227 4.492627 2.425440 2.778158 35 H 6.282902 2.661209 4.490347 6.025961 6.335513 36 H 3.733081 5.617418 2.998992 3.325887 4.055282 37 H 2.445813 6.604742 8.071139 5.293667 6.157293 38 H 4.432169 8.173726 9.337255 7.230750 8.160543 39 H 6.776735 9.925488 11.033266 9.501225 10.452848 40 H 7.123165 8.896686 8.801258 9.049873 9.978463 41 H 4.920419 6.861211 6.532623 6.602170 7.519124 42 H 5.270189 6.508271 2.254849 3.352176 3.524761 43 H 4.698182 6.962331 3.828423 2.595860 2.698589 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186478 1.354619 0.000000 9 N 8.173654 6.618694 6.149695 0.000000 10 N 15.666576 14.235641 13.682877 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401111 12 C 1.323149 2.200119 1.340192 7.188603 14.596797 13 C 3.609626 2.432542 1.452941 4.917428 12.381516 14 C 4.478414 2.869715 2.437496 3.778670 11.382382 15 C 4.911392 3.727344 3.281422 3.578192 10.927087 16 C 5.527320 4.202527 4.193506 3.978693 11.037046 17 C 6.102063 5.145400 5.122070 4.764460 11.227067 18 C 6.364628 5.814762 5.491821 5.028455 11.068680 19 C 5.632728 5.336999 4.737333 4.990476 11.295221 20 C 4.746486 4.253773 3.529217 4.469505 11.371369 21 C 5.770677 4.327792 3.756943 2.409087 9.955449 22 C 7.078449 5.392370 5.045568 1.301664 8.877457 23 C 9.190178 7.256639 7.183300 2.307281 7.767154 24 C 9.293486 7.566189 7.257038 1.377053 6.865391 25 C 10.618733 8.979339 8.586958 2.459685 5.389611 26 C 11.799516 10.040446 9.745693 3.737184 4.831680 27 C 13.031806 11.342229 10.983287 4.876909 3.509230 28 C 13.201961 11.689302 11.194500 5.074798 2.595171 29 C 12.166689 10.801098 10.209799 4.230073 3.509818 30 C 10.841213 9.427664 8.869355 2.846576 4.832466 31 C 14.559370 13.095144 12.565313 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147457 33 H 2.151080 3.228111 2.128639 7.336133 14.520351 34 H 5.849478 4.196445 4.458585 4.075324 11.137891 35 H 7.393939 6.894887 6.575802 5.477586 10.799824 36 H 6.018208 4.873858 4.030771 2.576101 9.735290 37 H 10.051887 8.035403 8.076356 3.350222 7.729825 38 H 11.846273 9.955937 9.788965 4.091125 5.632961 39 H 13.943042 12.180171 11.882051 5.839032 3.491920 40 H 12.479736 11.274129 10.588518 4.862919 3.493084 41 H 10.062840 8.802003 8.150185 2.480893 5.648366 42 H 3.934186 3.308010 2.069213 4.966778 12.171054 43 H 4.155942 2.792352 2.085199 5.148973 12.511047 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481024 2.536760 0.000000 14 C 4.054579 3.612698 1.517837 0.000000 15 C 4.646106 4.114567 2.695602 1.577173 0.000000 16 C 5.023486 5.028148 3.891133 2.589679 1.476575 17 C 5.729941 5.714224 4.985011 3.826619 2.448590 18 C 6.294947 5.848098 5.306480 4.375993 2.812398 19 C 5.792987 4.945925 4.520627 3.905257 2.441835 20 C 4.866037 3.897315 3.187855 2.689580 1.467407 21 C 5.470623 4.786106 2.599131 1.467241 1.586396 22 C 6.606539 6.172152 3.887694 2.619524 2.679761 23 C 8.505417 8.404797 6.089222 4.792682 4.887779 24 C 8.791906 8.376158 6.050644 4.834762 4.713250 25 C 10.189390 9.647149 7.336211 6.189875 5.938332 26 C 11.280064 10.865380 8.500005 7.333258 7.179545 27 C 12.569753 12.058147 9.710936 8.584686 8.345147 28 C 12.873102 12.166496 9.906578 8.852497 8.463566 29 C 11.938609 11.099648 8.935306 7.939733 7.448351 30 C 10.575430 9.796370 7.606624 6.570271 6.119212 31 C 14.268199 13.502949 11.268609 10.247573 9.817606 32 H 1.080240 3.137377 4.463145 4.870844 5.412787 33 H 3.151287 1.079551 2.875824 4.062021 4.425298 34 H 5.110845 5.455461 4.160084 2.758309 2.217690 35 H 7.347017 6.895341 6.352689 5.385868 3.812647 36 H 5.942567 4.881505 2.756791 2.175433 2.211868 37 H 9.280278 9.329263 7.031055 5.733538 5.866027 38 H 11.216817 10.978813 8.584282 7.387197 7.378838 39 H 13.423965 12.994237 10.615637 9.476132 9.294984 40 H 12.359812 11.379283 9.330311 8.420085 7.827151 41 H 9.896458 8.990597 6.912653 5.949626 5.389610 42 H 4.146555 2.666689 1.086079 2.177712 2.915335 43 H 3.904357 3.175876 1.092818 2.119626 3.566957 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639116 3.741097 4.073781 3.658361 2.644541 22 C 3.098247 4.146160 4.664327 4.598917 3.857678 23 C 4.748992 5.607462 6.339052 6.638847 6.124101 24 C 4.809777 5.543500 5.970072 6.148311 5.720241 25 C 6.041492 6.588804 6.822996 7.024745 6.759742 26 C 7.159096 7.707367 8.050861 8.348260 8.088525 27 C 8.344867 8.780668 8.989619 9.289173 9.132438 28 C 8.572197 8.888495 8.870422 9.091389 9.043701 29 C 7.673849 7.948327 7.781473 7.900449 7.884852 30 C 6.367279 6.747527 6.681186 6.777127 6.655243 31 C 9.927157 10.166457 10.062823 10.287666 10.315225 32 H 5.548444 6.176919 6.868075 6.524736 5.706279 33 H 5.513138 6.114030 6.002567 4.919957 3.920970 34 H 1.082049 2.112227 3.396746 3.865427 3.430127 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477920 4.394933 4.392608 3.714915 2.709139 37 H 5.579785 6.383599 7.202181 7.607343 7.135658 38 H 7.262929 7.902166 8.425164 8.775539 8.434713 39 H 9.230599 9.676701 9.956488 10.306307 10.140995 40 H 8.131052 8.300780 7.946986 7.990771 8.072778 41 H 5.774522 6.114212 5.893001 5.864627 5.764154 42 H 4.309028 5.251014 5.278471 4.281198 2.974665 43 H 4.676380 5.872921 6.294064 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492802 5.521955 4.950451 3.765419 2.422056 30 C 5.133137 4.137119 3.768404 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295729 7.319562 9.048610 9.454143 10.879510 33 H 5.003217 6.456375 8.792674 8.603399 9.779677 34 H 2.953772 3.063593 4.300279 4.664213 5.988464 35 H 4.922243 5.323853 6.752817 6.298487 6.962238 36 H 1.085130 2.130200 4.480235 3.913996 4.953055 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288256 4.840341 2.737470 2.738096 2.162736 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953865 6.157733 5.889771 4.632817 3.404746 41 H 4.484835 3.744486 4.035274 2.679132 2.147664 42 H 2.758848 4.154229 6.486014 6.219159 7.372823 43 H 3.082752 4.119794 6.095444 6.159421 7.451188 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913055 13.228271 13.598823 12.713575 11.341186 33 H 11.051018 12.175625 12.169920 11.034648 9.786552 34 H 6.961563 8.220343 8.621875 7.868461 6.543205 35 H 8.143742 8.961679 8.749914 7.670295 6.702952 36 H 6.254989 7.325194 7.327613 6.258523 4.970865 37 H 2.922596 4.252580 5.282393 5.303585 4.304204 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613335 9.735860 9.783573 8.717115 7.449066 43 H 8.517896 9.746545 10.031478 9.150084 7.832236 31 32 33 34 35 31 C 0.000000 32 H 15.006338 0.000000 33 H 13.458670 4.166948 0.000000 34 H 10.008344 5.504247 6.080748 0.000000 35 H 9.851899 7.882488 6.996980 4.191178 0.000000 36 H 8.645733 6.865466 4.864483 3.963296 5.177180 37 H 6.622024 9.745325 9.771016 5.005291 7.556401 38 H 4.582951 11.781791 11.257484 6.905989 8.587865 39 H 2.675670 14.045801 13.147903 9.025651 9.915873 40 H 2.676301 13.175520 11.220877 8.449652 7.757652 41 H 4.595917 10.706322 8.914769 6.106169 5.945066 42 H 11.092394 5.195674 2.573302 4.785177 6.271884 43 H 11.396387 4.810907 3.530617 4.754017 7.326714 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591396 2.279751 0.000000 39 H 8.313972 4.705976 2.453818 0.000000 40 H 6.590310 6.321179 4.956552 4.303159 0.000000 41 H 4.194376 4.776270 4.296246 4.955347 2.475364 42 H 2.491826 7.491428 8.824379 10.690014 8.997284 43 H 3.227442 6.971391 8.518689 10.596877 9.608730 41 42 43 41 H 0.000000 42 H 6.657318 0.000000 43 H 7.234702 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258404 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8517197514 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8175723680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000008 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2342 1466. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2510 851. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001261 -0.000000257 -0.000000090 2 9 -0.000000264 -0.000001680 0.000000060 3 9 -0.000001108 0.000001262 0.000000085 4 8 0.000001175 0.000000806 -0.000000157 5 1 0.000001245 0.000000716 -0.000000092 6 7 0.000000140 0.000002102 -0.000000153 7 7 0.000000681 0.000001587 -0.000000040 8 7 0.000000375 0.000001692 -0.000000060 9 7 0.000000091 -0.000000160 -0.000000028 10 7 -0.000001060 -0.000001950 0.000000084 11 6 0.000000805 0.000001580 0.000000073 12 6 -0.000000311 0.000002018 -0.000000024 13 6 0.000000270 0.000001747 -0.000000009 14 6 0.000000059 0.000000465 -0.000000032 15 6 -0.000000039 0.000000489 0.000000130 16 6 -0.000000058 -0.000000425 -0.000000047 17 6 -0.000000354 -0.000001150 0.000000024 18 6 -0.000001197 -0.000000697 0.000000188 19 6 -0.000001566 -0.000000192 0.000000202 20 6 -0.000001258 0.000000278 -0.000000113 21 6 0.000000049 0.000000659 -0.000000095 22 6 0.000000531 0.000000101 0.000000030 23 6 0.000001281 -0.000000745 -0.000000104 24 6 0.000000448 -0.000000619 -0.000000045 25 6 0.000000210 -0.000000855 0.000000026 26 6 0.000000696 -0.000001246 -0.000000102 27 6 0.000000327 -0.000001423 0.000000044 28 6 -0.000000451 -0.000001507 -0.000000035 29 6 -0.000000903 -0.000001045 0.000000123 30 6 -0.000000631 -0.000000875 0.000000047 31 6 -0.000000706 -0.000001708 0.000000101 32 1 0.000001038 0.000001480 -0.000000100 33 1 -0.000000721 0.000002375 0.000000078 34 1 0.000000621 -0.000000641 -0.000000054 35 1 -0.000001634 -0.000001373 0.000000164 36 1 -0.000000424 0.000000886 0.000000092 37 1 0.000001577 -0.000001045 -0.000000148 38 1 0.000001240 -0.000001294 -0.000000119 39 1 0.000000689 -0.000001775 -0.000000068 40 1 -0.000001543 -0.000001031 0.000000128 41 1 -0.000000969 -0.000000513 0.000000067 42 1 -0.000000320 0.000001921 0.000000023 43 1 0.000000707 0.000002041 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 RMS 0.000000891 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 0.000000050 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 5.00D-12 DEPred=-2.33D-11 R=-2.15D-01 Trust test=-2.15D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.31795858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 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2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 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3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000054 0.000004 NO Predicted change in Energy=-2.576110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726266 5.241555 7.313088 2 9 0 -1.081850 8.017229 3.886865 3 9 0 3.941681 9.708343 4.064334 4 8 0 3.113900 5.632915 4.849575 5 1 0 3.282471 5.418423 3.910380 6 7 0 5.207433 7.486104 0.927557 7 7 0 4.350353 6.048697 2.434521 8 7 0 4.957702 7.084132 3.062210 9 7 0 2.066881 7.504835 8.473768 10 7 0 -0.539513 9.410691 15.374368 11 6 0 4.524217 6.338768 1.157616 12 6 0 5.457647 7.928337 2.149254 13 6 0 4.960712 7.154504 4.513443 14 6 0 3.562374 6.916837 5.053809 15 6 0 2.450017 8.030576 4.955225 16 6 0 1.092104 7.559633 4.616758 17 6 0 0.152607 8.435603 4.211280 18 6 0 0.395085 9.854221 4.354266 19 6 0 1.684763 10.264457 4.333363 20 6 0 2.693081 9.394720 4.472198 21 6 0 3.118967 7.538265 6.306812 22 6 0 2.337691 6.872025 7.368987 23 6 0 1.066164 5.465770 8.879137 24 6 0 1.345606 6.720375 9.345926 25 6 0 0.942363 7.281871 10.649957 26 6 0 0.409153 6.470516 11.659461 27 6 0 0.024282 7.012879 12.874903 28 6 0 0.175019 8.386308 13.099506 29 6 0 0.713244 9.206756 12.102085 30 6 0 1.092508 8.653112 10.889359 31 6 0 -0.220058 8.952813 14.357617 32 1 0 4.145225 5.699404 0.373717 33 1 0 5.983073 8.833390 2.414281 34 1 0 0.855987 6.507998 4.712378 35 1 0 -0.443544 10.491753 4.629385 36 1 0 3.764688 8.310618 6.711807 37 1 0 0.507944 4.673838 9.356467 38 1 0 0.300760 5.402560 11.506671 39 1 0 -0.386270 6.377452 13.651153 40 1 0 0.830641 10.269933 12.278238 41 1 0 1.509688 9.282278 10.112397 42 1 0 5.360188 8.120781 4.807204 43 1 0 5.603749 6.364723 4.909675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227703 0.000000 3 F 5.951022 5.303511 0.000000 4 O 2.854399 4.920984 4.232132 0.000000 5 H 3.745862 5.079532 4.343003 0.978013 0.000000 6 N 7.611277 6.970988 4.047202 4.816577 4.108286 7 N 5.598011 5.957621 4.026948 2.744845 1.927635 8 N 5.648649 6.166596 2.987144 2.949629 2.510055 9 N 2.566249 5.587194 5.273844 4.211308 5.162876 10 N 9.354126 11.584412 12.169082 11.763941 12.726696 11 C 6.849982 6.457090 4.488028 4.014696 3.157004 12 C 6.914274 6.766994 3.022268 4.248981 3.759338 13 C 4.686047 6.135914 2.786075 2.416388 2.488806 14 C 3.358900 4.913394 2.985873 1.375245 1.905524 15 C 3.723167 3.689940 2.415295 2.490117 2.933944 16 C 3.611903 2.338421 3.611401 2.802519 3.143479 17 C 4.722241 1.343193 3.999817 4.126953 4.357748 18 C 5.639447 2.402986 3.561416 5.045465 5.311341 19 C 5.840379 3.592150 2.339940 4.874432 5.120120 20 C 5.123882 4.060812 1.350450 3.804035 4.058813 21 C 2.868290 4.871592 3.227197 2.398734 3.203646 22 C 1.742240 5.012976 4.640928 2.912959 3.868789 23 C 1.714210 6.003889 7.032094 4.523111 5.440846 24 C 2.542487 6.113568 6.600210 4.952435 5.915377 25 C 3.988995 7.097718 7.632437 6.409295 7.373631 26 C 4.704900 8.064035 8.980436 7.375079 8.331333 27 C 6.080142 9.111371 10.011876 8.709532 9.670614 28 C 6.765979 9.305304 9.877745 9.180390 10.144192 29 C 6.299486 8.492772 8.676395 8.434121 9.383838 30 C 4.982979 7.359830 7.470760 7.048873 7.997831 31 C 8.196767 10.547732 11.128457 10.608481 11.571706 32 H 7.363142 6.710949 5.452860 4.593621 3.651202 33 H 7.417547 7.262765 2.766858 4.940228 4.603647 34 H 3.020754 2.591228 4.492624 2.425441 2.778165 35 H 6.282907 2.661211 4.490347 6.025961 6.335522 36 H 3.733076 5.617411 2.999012 3.325888 4.055283 37 H 2.445814 6.604714 8.071150 5.293667 6.157294 38 H 4.432169 8.173710 9.337261 7.230750 8.160545 39 H 6.776735 9.925423 11.033272 9.501227 10.452849 40 H 7.123162 8.896484 8.801259 9.049875 9.978460 41 H 4.920415 6.861026 6.532625 6.602171 7.519120 42 H 5.270180 6.508272 2.254855 3.352176 3.524761 43 H 4.698168 6.962338 3.828428 2.595863 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618692 6.149699 0.000000 10 N 15.666581 14.235639 13.682890 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401107 12 C 1.323149 2.200119 1.340192 7.188610 14.596812 13 C 3.609627 2.432542 1.452941 4.917435 12.381541 14 C 4.478419 2.869712 2.437497 3.778672 11.382386 15 C 4.911405 3.727341 3.281424 3.578176 10.927055 16 C 5.527345 4.202532 4.193515 3.978658 11.036972 17 C 6.102102 5.145412 5.122087 4.764407 11.226947 18 C 6.364669 5.814773 5.491837 5.028401 11.068551 19 C 5.632758 5.337003 4.737343 4.990439 11.295137 20 C 4.746501 4.253769 3.529220 4.469491 11.371333 21 C 5.770684 4.327789 3.756943 2.409088 9.955452 22 C 7.078455 5.392368 5.045570 1.301664 8.877458 23 C 9.190184 7.256637 7.183300 2.307281 7.767151 24 C 9.293492 7.566186 7.257041 1.377053 6.865390 25 C 10.618738 8.979337 8.586964 2.459685 5.389610 26 C 11.799520 10.040443 9.745694 3.737180 4.831680 27 C 13.031810 11.342227 10.983290 4.876907 3.509229 28 C 13.201966 11.689300 11.194509 5.074799 2.595171 29 C 12.166694 10.801096 10.209813 4.230077 3.509819 30 C 10.841218 9.427662 8.869367 2.846581 4.832466 31 C 14.559375 13.095143 12.565325 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147444 33 H 2.151080 3.228110 2.128638 7.336144 14.520374 34 H 5.849499 4.196449 4.458592 4.075292 11.137822 35 H 7.393984 6.894899 6.575818 5.477518 10.799655 36 H 6.018213 4.873855 4.030770 2.576110 9.735310 37 H 10.051893 8.035402 8.076357 3.350222 7.729817 38 H 11.846276 9.955933 9.788959 4.091118 5.632962 39 H 13.943046 12.180169 11.882052 5.839029 3.491918 40 H 12.479742 11.274128 10.588537 4.862925 3.493085 41 H 10.062845 8.802000 8.150202 2.480902 5.648367 42 H 3.934185 3.308009 2.069213 4.966785 12.171084 43 H 4.155939 2.792358 2.085199 5.148985 12.511090 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612704 1.517837 0.000000 15 C 4.646112 4.114579 2.695600 1.577172 0.000000 16 C 5.023503 5.028169 3.891135 2.589679 1.476576 17 C 5.729970 5.714256 4.985016 3.826620 2.448590 18 C 6.294976 5.848132 5.306483 4.375993 2.812398 19 C 5.793004 4.945951 4.520627 3.905256 2.441833 20 C 4.866042 3.897329 3.187855 2.689581 1.467407 21 C 5.470625 4.786111 2.599128 1.467242 1.586395 22 C 6.606541 6.172157 3.887694 2.619524 2.679758 23 C 8.505418 8.404801 6.089221 4.792681 4.887777 24 C 8.791906 8.376165 6.050649 4.834762 4.713237 25 C 10.189389 9.647157 7.336222 6.189877 5.938312 26 C 11.280065 10.865384 8.500006 7.333256 7.179533 27 C 12.569752 12.058153 9.710943 8.584686 8.345130 28 C 12.873099 12.166507 9.906598 8.852500 8.463538 29 C 11.938604 11.099664 8.935335 7.939739 7.448314 30 C 10.575426 9.796385 7.606650 6.570276 6.119177 31 C 14.268195 13.502962 11.268631 10.247577 9.817575 32 H 1.080240 3.137376 4.463145 4.870844 5.412792 33 H 3.151286 1.079551 2.875823 4.062028 4.425313 34 H 5.110859 5.455478 4.160085 2.758307 2.217691 35 H 7.347049 6.895376 6.352689 5.385866 3.812645 36 H 5.942568 4.881510 2.756788 2.175434 2.211869 37 H 9.280280 9.329268 7.031055 5.733538 5.866027 38 H 11.216818 10.978810 8.584271 7.387191 7.378836 39 H 13.423965 12.994240 10.615638 9.476131 9.294972 40 H 12.359805 11.379304 9.330349 8.420094 7.827107 41 H 9.896451 8.990616 6.912690 5.949634 5.389564 42 H 4.146554 2.666689 1.086079 2.177712 2.915329 43 H 3.904358 3.175871 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639112 3.741091 4.073772 3.658355 2.644544 22 C 3.098234 4.146141 4.664307 4.598905 3.857678 23 C 4.748980 5.607440 6.339031 6.638835 6.124101 24 C 4.809745 5.543450 5.970021 6.148279 5.720230 25 C 6.041445 6.588730 6.822918 7.024695 6.759722 26 C 7.159068 7.707320 8.050809 8.348226 8.088513 27 C 8.344827 8.780602 8.989548 9.289126 9.132420 28 C 8.572131 8.888390 8.870310 9.091316 9.043670 29 C 7.673764 7.948194 7.781332 7.900356 7.884811 30 C 6.367198 6.747403 6.681055 6.777041 6.655206 31 C 9.927086 10.166343 10.062701 10.287585 10.315190 32 H 5.548460 6.176947 6.868103 6.524751 5.706280 33 H 5.513161 6.114064 6.002604 4.919990 3.920991 34 H 1.082050 2.112228 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394927 4.392600 3.714912 2.709146 37 H 5.579775 6.383579 7.202161 7.607332 7.135659 38 H 7.262925 7.902153 8.425145 8.775526 8.434711 39 H 9.230570 9.676651 9.956432 10.306270 10.140982 40 H 8.130950 8.300620 7.946814 7.990656 8.072727 41 H 5.774420 6.114058 5.892837 5.864517 5.764105 42 H 4.309026 5.251013 5.278468 4.281194 2.974662 43 H 4.676383 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492808 5.521957 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295731 7.319564 9.048611 9.454141 10.879505 33 H 5.003224 6.456382 8.792680 8.603409 9.779690 34 H 2.953768 3.063582 4.300267 4.664183 5.988421 35 H 4.922229 5.323826 6.752786 6.298421 6.962138 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288248 4.840335 2.737476 2.738094 2.162735 39 H 8.220312 6.865142 5.070786 4.653168 3.404471 40 H 6.953875 6.157737 5.889766 4.632817 3.404746 41 H 4.484846 3.744491 4.035268 2.679132 2.147664 42 H 2.758844 4.154228 6.486013 6.219164 7.372836 43 H 3.082747 4.119794 6.095442 6.159431 7.451209 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228267 13.598812 12.713561 11.341172 33 H 11.051023 12.175635 12.169939 11.034675 9.786576 34 H 6.961539 8.220308 8.621814 7.868382 6.543130 35 H 8.143673 8.961584 8.749769 7.670112 6.702785 36 H 6.254988 7.325197 7.327629 6.258551 4.970894 37 H 2.922600 4.252580 5.282387 5.303576 4.304195 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613336 9.735867 9.783596 8.717151 7.449099 43 H 8.517900 9.746559 10.031512 9.150133 7.832281 31 32 33 34 35 31 C 0.000000 32 H 15.006326 0.000000 33 H 13.458691 4.166948 0.000000 34 H 10.008278 5.504261 6.080765 0.000000 35 H 9.851739 7.882521 6.997019 4.191179 0.000000 36 H 8.645751 6.865467 4.864489 3.963294 5.177167 37 H 6.622018 9.745327 9.771022 5.005281 7.556373 38 H 4.582952 11.781795 11.257479 6.905989 8.587836 39 H 2.675669 14.045800 13.147907 9.025627 9.915798 40 H 2.676301 13.175501 11.220912 8.449558 7.757429 41 H 4.595917 10.706304 8.914801 6.106076 5.944861 42 H 11.092421 5.195673 2.573301 4.785174 6.271877 43 H 11.396426 4.810910 3.530608 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591382 2.279767 0.000000 39 H 8.313971 4.705980 2.453819 0.000000 40 H 6.590349 6.321167 4.956552 4.303159 0.000000 41 H 4.194420 4.776259 4.296245 4.955347 2.475365 42 H 2.491821 7.491428 8.824364 10.690015 8.997333 43 H 3.227434 6.971390 8.518674 10.596883 9.608794 41 42 43 41 H 0.000000 42 H 6.657365 0.000000 43 H 7.234762 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258421 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529198402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8187724276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 0.000010 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2458. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2339 1849. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2458. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3001 2909. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001331 -0.000000311 -0.000000169 2 9 -0.000000261 -0.000001667 0.000000009 3 9 -0.000001195 0.000001058 0.000000036 4 8 0.000001043 0.000000540 -0.000000040 5 1 0.000001193 0.000000852 -0.000000147 6 7 -0.000000025 0.000001957 0.000000115 7 7 0.000001104 0.000001344 -0.000000143 8 7 0.000000114 0.000001919 0.000000019 9 7 0.000000077 -0.000000133 0.000000076 10 7 -0.000000982 -0.000001949 0.000000073 11 6 0.000000475 0.000001643 -0.000000207 12 6 0.000000004 0.000002105 0.000000085 13 6 0.000000252 0.000001674 -0.000000056 14 6 0.000000628 0.000001109 -0.000000083 15 6 -0.000000402 0.000000012 -0.000000079 16 6 0.000000103 -0.000000556 0.000000051 17 6 -0.000000599 -0.000000845 0.000000073 18 6 -0.000001441 -0.000001055 0.000000046 19 6 -0.000001522 0.000000096 0.000000034 20 6 -0.000000771 0.000000422 0.000000426 21 6 -0.000000033 0.000000507 0.000000052 22 6 0.000000306 0.000000072 -0.000000060 23 6 0.000001130 -0.000000709 -0.000000132 24 6 0.000000558 -0.000000518 -0.000000070 25 6 0.000000144 -0.000000909 -0.000000025 26 6 0.000000619 -0.000001230 -0.000000013 27 6 0.000000317 -0.000001587 -0.000000094 28 6 -0.000000431 -0.000001357 0.000000067 29 6 -0.000000894 -0.000001102 0.000000070 30 6 -0.000000569 -0.000000751 0.000000050 31 6 -0.000000804 -0.000001741 0.000000110 32 1 0.000001076 0.000001418 -0.000000107 33 1 -0.000000706 0.000002390 0.000000043 34 1 0.000000599 -0.000000581 -0.000000059 35 1 -0.000001621 -0.000001356 0.000000156 36 1 -0.000000406 0.000000964 -0.000000002 37 1 0.000001691 -0.000001051 -0.000000151 38 1 0.000001216 -0.000001260 -0.000000112 39 1 0.000000662 -0.000001777 -0.000000052 40 1 -0.000001450 -0.000001026 0.000000160 41 1 -0.000000906 -0.000000549 0.000000108 42 1 -0.000000309 0.000001894 0.000000022 43 1 0.000000682 0.000002044 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000056 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.50D-11 DEPred=-2.58D-11 R= 5.83D-01 Trust test= 5.83D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.34419843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43275 0.56725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 -0.00000 0.00000 0.00000 2.77268 R23 2.79032 0.00000 -0.00000 0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000029 0.000004 NO Predicted change in Energy=-2.569883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726244 5.241565 7.313081 2 9 0 -1.081851 8.017195 3.886828 3 9 0 3.941666 9.708347 4.064333 4 8 0 3.113909 5.632917 4.849582 5 1 0 3.282484 5.418423 3.910389 6 7 0 5.207441 7.486109 0.927566 7 7 0 4.350369 6.048700 2.434531 8 7 0 4.957707 7.084141 3.062219 9 7 0 2.066876 7.504838 8.473770 10 7 0 -0.539477 9.410685 15.374388 11 6 0 4.524233 6.338769 1.157626 12 6 0 5.457649 7.928348 2.149263 13 6 0 4.960711 7.154518 4.513452 14 6 0 3.562373 6.916844 5.053813 15 6 0 2.450008 8.030573 4.955217 16 6 0 1.092100 7.559619 4.616741 17 6 0 0.152600 8.435580 4.211252 18 6 0 0.395066 9.854200 4.354234 19 6 0 1.684742 10.264446 4.333340 20 6 0 2.693064 9.394717 4.472188 21 6 0 3.118953 7.538274 6.306810 22 6 0 2.337679 6.872032 7.368985 23 6 0 1.066147 5.465778 8.879132 24 6 0 1.345598 6.720380 9.345926 25 6 0 0.942363 7.281872 10.649961 26 6 0 0.409119 6.470523 11.659451 27 6 0 0.024256 7.012884 12.874897 28 6 0 0.175037 8.386305 13.099518 29 6 0 0.713298 9.206748 12.102111 30 6 0 1.092551 8.653106 10.889381 31 6 0 -0.220030 8.952808 14.357633 32 1 0 4.145248 5.699400 0.373727 33 1 0 5.983068 8.833405 2.414288 34 1 0 0.855991 6.507982 4.712363 35 1 0 -0.443570 10.491727 4.629343 36 1 0 3.764665 8.310634 6.711805 37 1 0 0.507925 4.673846 9.356460 38 1 0 0.300689 5.402573 11.506647 39 1 0 -0.386322 6.377461 13.651136 40 1 0 0.830729 10.269918 12.278278 41 1 0 1.509758 9.282268 10.112430 42 1 0 5.360181 8.120798 4.807212 43 1 0 5.603752 6.364741 4.909689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227688 0.000000 3 F 5.951017 5.303511 0.000000 4 O 2.854400 4.920983 4.232131 0.000000 5 H 3.745862 5.079526 4.343002 0.978013 0.000000 6 N 7.611276 6.970974 4.047201 4.816577 4.108286 7 N 5.598013 5.957613 4.026948 2.744846 1.927636 8 N 5.648652 6.166590 2.987144 2.949629 2.510056 9 N 2.566249 5.587220 5.273843 4.211307 5.162875 10 N 9.354127 11.584472 12.169083 11.763940 12.726696 11 C 6.849981 6.457076 4.488027 4.014696 3.157005 12 C 6.914275 6.766985 3.022267 4.248982 3.759339 13 C 4.686053 6.135913 2.786074 2.416388 2.488806 14 C 3.358902 4.913394 2.985871 1.375245 1.905524 15 C 3.723160 3.689940 2.415294 2.490116 2.933941 16 C 3.611891 2.338421 3.611401 2.802518 3.143475 17 C 4.722227 1.343193 3.999817 4.126953 4.357743 18 C 5.639434 2.402986 3.561416 5.045465 5.311337 19 C 5.840369 3.592150 2.339940 4.874432 5.120118 20 C 5.123874 4.060812 1.350450 3.804035 4.058811 21 C 2.868291 4.871594 3.227194 2.398734 3.203645 22 C 1.742239 5.012983 4.640925 2.912959 3.868788 23 C 1.714210 6.003892 7.032090 4.523112 5.440846 24 C 2.542488 6.113590 6.600208 4.952435 5.915377 25 C 3.988996 7.097753 7.632437 6.409295 7.373631 26 C 4.704900 8.064047 8.980435 7.375079 8.331333 27 C 6.080142 9.111394 10.011876 8.709532 9.670614 28 C 6.765980 9.305357 9.877745 9.180390 10.144193 29 C 6.299487 8.492848 8.676395 8.434120 9.383839 30 C 4.982980 7.359902 7.470761 7.048872 7.997832 31 C 8.196769 10.547789 11.128458 10.608481 11.571707 32 H 7.363140 6.710933 5.452859 4.593621 3.651203 33 H 7.417549 7.262758 2.766857 4.940228 4.603647 34 H 3.020743 2.591228 4.492624 2.425441 2.778159 35 H 6.282893 2.661210 4.490347 6.025961 6.335518 36 H 3.733079 5.617412 2.999006 3.325888 4.055283 37 H 2.445813 6.604713 8.071145 5.293668 6.157294 38 H 4.432169 8.173696 9.337261 7.230752 8.160545 39 H 6.776735 9.925432 11.033272 9.501227 10.452849 40 H 7.123163 8.896581 8.801260 9.049874 9.978461 41 H 4.920417 6.861120 6.532626 6.602169 7.519121 42 H 5.270186 6.508272 2.254854 3.352176 3.524762 43 H 4.698179 6.962336 3.828427 2.595861 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149697 0.000000 10 N 15.666579 14.235639 13.682884 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401108 12 C 1.323149 2.200119 1.340192 7.188608 14.596806 13 C 3.609627 2.432542 1.452941 4.917431 12.381530 14 C 4.478418 2.869712 2.437497 3.778671 11.382385 15 C 4.911400 3.727338 3.281422 3.578184 10.927069 16 C 5.527337 4.202527 4.193511 3.978676 11.037003 17 C 6.102090 5.145405 5.122081 4.764430 11.226994 18 C 6.364657 5.814767 5.491833 5.028422 11.068598 19 C 5.632749 5.336999 4.737340 4.990453 11.295166 20 C 4.746495 4.253767 3.529218 4.469498 11.371347 21 C 5.770682 4.327789 3.756943 2.409087 9.955451 22 C 7.078453 5.392368 5.045569 1.301664 8.877458 23 C 9.190183 7.256638 7.183302 2.307281 7.767152 24 C 9.293490 7.566187 7.257040 1.377053 6.865391 25 C 10.618736 8.979337 8.586962 2.459685 5.389610 26 C 11.799520 10.040445 9.745696 3.737183 4.831680 27 C 13.031810 11.342229 10.983291 4.876908 3.509229 28 C 13.201964 11.689300 11.194505 5.074799 2.595171 29 C 12.166691 10.801095 10.209805 4.230074 3.509819 30 C 10.841215 9.427661 8.869360 2.846577 4.832466 31 C 14.559373 13.095142 12.565320 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147448 33 H 2.151080 3.228111 2.128638 7.336141 14.520365 34 H 5.849491 4.196443 4.458589 4.075310 11.137854 35 H 7.393972 6.894893 6.575813 5.477542 10.799715 36 H 6.018211 4.873856 4.030771 2.576105 9.735301 37 H 10.051892 8.035403 8.076358 3.350222 7.729821 38 H 11.846278 9.955937 9.788966 4.091122 5.632962 39 H 13.943046 12.180171 11.882054 5.839031 3.491919 40 H 12.479738 11.274125 10.588525 4.862922 3.493084 41 H 10.062842 8.801998 8.150190 2.480896 5.648366 42 H 3.934185 3.308009 2.069213 4.966781 12.171071 43 H 4.155940 2.792357 2.085199 5.148979 12.511072 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646107 4.114576 2.695600 1.577172 0.000000 16 C 5.023494 5.028164 3.891134 2.589680 1.476576 17 C 5.729959 5.714248 4.985015 3.826620 2.448590 18 C 6.294965 5.848124 5.306482 4.375992 2.812398 19 C 5.792997 4.945946 4.520627 3.905256 2.441834 20 C 4.866037 3.897326 3.187855 2.689580 1.467407 21 C 5.470623 4.786110 2.599130 1.467242 1.586395 22 C 6.606540 6.172156 3.887694 2.619524 2.679760 23 C 8.505418 8.404801 6.089223 4.792683 4.887776 24 C 8.791906 8.376163 6.050647 4.834763 4.713242 25 C 10.189390 9.647155 7.336217 6.189876 5.938321 26 C 11.280065 10.865385 8.500009 7.333258 7.179536 27 C 12.569752 12.058153 9.710943 8.584687 8.345136 28 C 12.873100 12.166503 9.906589 8.852499 8.463550 29 C 11.938605 11.099656 8.935319 7.939736 7.448332 30 C 10.575427 9.796377 7.606635 6.570273 6.119194 31 C 14.268196 13.502957 11.268622 10.247575 9.817589 32 H 1.080240 3.137377 4.463145 4.870843 5.412786 33 H 3.151286 1.079551 2.875824 4.062026 4.425311 34 H 5.110850 5.455473 4.160085 2.758308 2.217691 35 H 7.347037 6.895368 6.352689 5.385866 3.812646 36 H 5.942567 4.881509 2.756790 2.175434 2.211868 37 H 9.280280 9.329268 7.031057 5.733539 5.866024 38 H 11.216819 10.978816 8.584282 7.387196 7.378834 39 H 13.423966 12.994243 10.615643 9.476133 9.294975 40 H 12.359806 11.379292 9.330327 8.420088 7.827129 41 H 9.896453 8.990605 6.912667 5.949628 5.389588 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904359 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639114 3.741092 4.073773 3.658355 2.644542 22 C 3.098239 4.146146 4.664311 4.598907 3.857677 23 C 4.748981 5.607441 6.339030 6.638833 6.124098 24 C 4.809758 5.543467 5.970036 6.148288 5.720233 25 C 6.041465 6.588758 6.822945 7.024711 6.759730 26 C 7.159075 7.707329 8.050818 8.348231 8.088515 27 C 8.344840 8.780620 8.989565 9.289137 9.132425 28 C 8.572159 8.888431 8.870351 9.091342 9.043682 29 C 7.673805 7.948253 7.781392 7.900394 7.884830 30 C 6.367238 6.747461 6.681112 6.777077 6.655223 31 C 9.927116 10.166387 10.062745 10.287614 10.315204 32 H 5.548450 6.176934 6.868091 6.524743 5.706276 33 H 5.513157 6.114058 6.002598 4.919985 3.920988 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392600 3.714910 2.709142 37 H 5.579774 6.383577 7.202157 7.607328 7.135655 38 H 7.262918 7.902142 8.425135 8.775520 8.434708 39 H 9.230575 9.676658 9.956439 10.306274 10.140984 40 H 8.131001 8.300696 7.946892 7.990707 8.072751 41 H 5.774475 6.114136 5.892917 5.864569 5.764130 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721086 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492804 5.521956 4.950449 3.765419 2.422056 30 C 5.133139 4.137119 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705448 4.229659 32 H 6.295729 7.319563 9.048611 9.454142 10.879507 33 H 5.003223 6.456382 8.792680 8.603407 9.779686 34 H 2.953771 3.063589 4.300270 4.664198 5.988442 35 H 4.922231 5.323832 6.752786 6.298440 6.962171 36 H 1.085130 2.130200 4.480236 3.913999 4.953061 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288254 4.840339 2.737472 2.738095 2.162735 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953868 6.157734 5.889769 4.632817 3.404746 41 H 4.484838 3.744488 4.035271 2.679132 2.147664 42 H 2.758846 4.154229 6.486015 6.219162 7.372830 43 H 3.082750 4.119795 6.095447 6.159428 7.451200 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598816 12.713566 11.341178 33 H 11.051025 12.175634 12.169932 11.034662 9.786565 34 H 6.961547 8.220321 8.621843 7.868423 6.543170 35 H 8.143684 8.961606 8.749820 7.670188 6.702856 36 H 6.254990 7.325198 7.327621 6.258535 4.970877 37 H 2.922598 4.252580 5.282390 5.303581 4.304200 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735867 9.783586 8.717131 7.449080 43 H 8.517904 9.746558 10.031498 9.150108 7.832257 31 32 33 34 35 31 C 0.000000 32 H 15.006330 0.000000 33 H 13.458684 4.166948 0.000000 34 H 10.008308 5.504251 6.080762 0.000000 35 H 9.851796 7.882507 6.997012 4.191179 0.000000 36 H 8.645743 6.865466 4.864489 3.963296 5.177167 37 H 6.622021 9.745326 9.771022 5.005282 7.556370 38 H 4.582951 11.781793 11.257487 6.905982 8.587825 39 H 2.675670 14.045800 13.147910 9.025633 9.915807 40 H 2.676301 13.175508 11.220894 8.449608 7.757529 41 H 4.595917 10.706311 8.914784 6.106129 5.944959 42 H 11.092409 5.195673 2.573301 4.785175 6.271879 43 H 11.396410 4.810911 3.530610 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591393 2.279757 0.000000 39 H 8.313975 4.705977 2.453819 0.000000 40 H 6.590326 6.321174 4.956552 4.303159 0.000000 41 H 4.194393 4.776266 4.296245 4.955347 2.475364 42 H 2.491823 7.491430 8.824377 10.690020 8.997304 43 H 3.227438 6.971395 8.518691 10.596888 9.608759 41 42 43 41 H 0.000000 42 H 6.657335 0.000000 43 H 7.234726 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258415 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525738940 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184264904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000011 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1202. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3143 2955. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1950 1825. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001359 -0.000000297 -0.000000101 2 9 -0.000000157 -0.000001639 0.000000065 3 9 -0.000001289 0.000001081 0.000000097 4 8 0.000001124 0.000000639 -0.000000140 5 1 0.000001200 0.000000807 -0.000000075 6 7 0.000000071 0.000002018 0.000000007 7 7 0.000000874 0.000001503 -0.000000106 8 7 0.000000264 0.000001753 -0.000000015 9 7 -0.000000011 -0.000000054 0.000000003 10 7 -0.000001093 -0.000001868 0.000000261 11 6 0.000000627 0.000001593 -0.000000047 12 6 -0.000000177 0.000002101 0.000000012 13 6 0.000000277 0.000001733 -0.000000053 14 6 0.000000314 0.000000715 -0.000000052 15 6 -0.000000095 0.000000470 0.000000004 16 6 -0.000000012 -0.000000512 -0.000000008 17 6 -0.000000701 -0.000001037 -0.000000003 18 6 -0.000001205 -0.000000813 0.000000108 19 6 -0.000001373 -0.000000294 0.000000151 20 6 -0.000001091 0.000000572 0.000000087 21 6 0.000000116 0.000000590 -0.000000000 22 6 0.000000346 0.000000020 -0.000000090 23 6 0.000001219 -0.000000697 -0.000000133 24 6 0.000000471 -0.000000650 -0.000000015 25 6 0.000000193 -0.000000861 -0.000000054 26 6 0.000000665 -0.000001261 0.000000023 27 6 0.000000395 -0.000001265 0.000000084 28 6 -0.000000517 -0.000001359 0.000000249 29 6 -0.000001078 -0.000001194 0.000000216 30 6 -0.000000638 -0.000000738 0.000000082 31 6 -0.000000565 -0.000001991 -0.000000492 32 1 0.000001045 0.000001449 -0.000000106 33 1 -0.000000686 0.000002379 0.000000064 34 1 0.000000592 -0.000000672 -0.000000056 35 1 -0.000001669 -0.000001351 0.000000197 36 1 -0.000000396 0.000000901 0.000000049 37 1 0.000001671 -0.000001046 -0.000000140 38 1 0.000001329 -0.000001315 -0.000000088 39 1 0.000000780 -0.000001788 -0.000000079 40 1 -0.000001565 -0.000001042 0.000000080 41 1 -0.000000997 -0.000000525 0.000000049 42 1 -0.000000304 0.000001904 0.000000025 43 1 0.000000685 0.000002039 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000104 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= 7.28D-12 DEPred=-2.57D-11 R=-2.83D-01 Trust test=-2.83D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.03183238D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28034 0.71966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77268 0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 -0.00000 0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 0.00000 -0.00000 2.99785 R26 2.54545 0.00000 -0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 -0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 0.00000 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0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 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=-5.407081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726262 5.241556 7.313087 2 9 0 -1.081850 8.017219 3.886857 3 9 0 3.941678 9.708343 4.064335 4 8 0 3.113903 5.632915 4.849576 5 1 0 3.282473 5.418424 3.910381 6 7 0 5.207432 7.486107 0.927559 7 7 0 4.350357 6.048698 2.434523 8 7 0 4.957703 7.084135 3.062212 9 7 0 2.066881 7.504835 8.473769 10 7 0 -0.539507 9.410691 15.374371 11 6 0 4.524218 6.338770 1.157618 12 6 0 5.457646 7.928341 2.149256 13 6 0 4.960712 7.154507 4.513444 14 6 0 3.562375 6.916838 5.053810 15 6 0 2.450015 8.030575 4.955224 16 6 0 1.092103 7.559629 4.616756 17 6 0 0.152606 8.435597 4.211274 18 6 0 0.395081 9.854215 4.354257 19 6 0 1.684759 10.264454 4.333356 20 6 0 2.693077 9.394719 4.472197 21 6 0 3.118965 7.538266 6.306812 22 6 0 2.337689 6.872026 7.368987 23 6 0 1.066162 5.465771 8.879137 24 6 0 1.345605 6.720376 9.345927 25 6 0 0.942364 7.281871 10.649958 26 6 0 0.409143 6.470518 11.659458 27 6 0 0.024273 7.012881 12.874901 28 6 0 0.175022 8.386308 13.099508 29 6 0 0.713259 9.206754 12.102092 30 6 0 1.092521 8.653110 10.889365 31 6 0 -0.220053 8.952813 14.357619 32 1 0 4.145228 5.699405 0.373719 33 1 0 5.983071 8.833394 2.414282 34 1 0 0.855988 6.507994 4.712377 35 1 0 -0.443550 10.491746 4.629371 36 1 0 3.764683 8.310622 6.711807 37 1 0 0.507941 4.673839 9.356466 38 1 0 0.300740 5.402563 11.506665 39 1 0 -0.386287 6.377455 13.651148 40 1 0 0.830665 10.269929 12.278248 41 1 0 1.509709 9.282275 10.112407 42 1 0 5.360187 8.120785 4.807206 43 1 0 5.603750 6.364727 4.909677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227700 0.000000 3 F 5.951020 5.303511 0.000000 4 O 2.854399 4.920984 4.232130 0.000000 5 H 3.745862 5.079528 4.343001 0.978013 0.000000 6 N 7.611276 6.970982 4.047200 4.816576 4.108285 7 N 5.598012 5.957618 4.026947 2.744845 1.927635 8 N 5.648650 6.166594 2.987143 2.949629 2.510055 9 N 2.566249 5.587200 5.273843 4.211308 5.162876 10 N 9.354127 11.584424 12.169081 11.763941 12.726696 11 C 6.849981 6.457084 4.488026 4.014695 3.157004 12 C 6.914275 6.766991 3.022266 4.248981 3.759338 13 C 4.686049 6.135914 2.786073 2.416388 2.488806 14 C 3.358901 4.913394 2.985872 1.375245 1.905524 15 C 3.723166 3.689940 2.415294 2.490117 2.933942 16 C 3.611900 2.338421 3.611401 2.802518 3.143477 17 C 4.722238 1.343193 3.999818 4.126953 4.357745 18 C 5.639445 2.402986 3.561416 5.045465 5.311338 19 C 5.840378 3.592151 2.339940 4.874432 5.120118 20 C 5.123880 4.060813 1.350450 3.804035 4.058811 21 C 2.868290 4.871593 3.227195 2.398734 3.203646 22 C 1.742240 5.012978 4.640926 2.912960 3.868789 23 C 1.714210 6.003890 7.032092 4.523112 5.440846 24 C 2.542488 6.113574 6.600208 4.952435 5.915377 25 C 3.988995 7.097726 7.632436 6.409295 7.373631 26 C 4.704900 8.064036 8.980435 7.375079 8.331334 27 C 6.080142 9.111374 10.011875 8.709533 9.670614 28 C 6.765979 9.305316 9.877744 9.180391 10.144192 29 C 6.299486 8.492790 8.676394 8.434121 9.383838 30 C 4.982980 7.359848 7.470759 7.048873 7.997831 31 C 8.196768 10.547744 11.128456 10.608481 11.571706 32 H 7.363142 6.710942 5.452858 4.593621 3.651202 33 H 7.417548 7.262763 2.766857 4.940228 4.603647 34 H 3.020751 2.591228 4.492624 2.425442 2.778163 35 H 6.282906 2.661210 4.490347 6.025961 6.335519 36 H 3.733077 5.617411 2.999010 3.325888 4.055283 37 H 2.445814 6.604715 8.071148 5.293668 6.157294 38 H 4.432169 8.173705 9.337260 7.230752 8.160545 39 H 6.776735 9.925423 11.033271 9.501228 10.452850 40 H 7.123163 8.896509 8.801258 9.049875 9.978460 41 H 4.920416 6.861051 6.532624 6.602170 7.519119 42 H 5.270182 6.508272 2.254854 3.352176 3.524762 43 H 4.698171 6.962337 3.828427 2.595862 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149698 0.000000 10 N 15.666579 14.235639 13.682889 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188610 14.596810 13 C 3.609627 2.432542 1.452941 4.917434 12.381539 14 C 4.478418 2.869712 2.437497 3.778672 11.382386 15 C 4.911403 3.727340 3.281423 3.578177 10.927058 16 C 5.527342 4.202531 4.193514 3.978661 11.036977 17 C 6.102096 5.145410 5.122084 4.764413 11.226957 18 C 6.364662 5.814769 5.491834 5.028408 11.068563 19 C 5.632752 5.337001 4.737341 4.990444 11.295144 20 C 4.746498 4.253768 3.529219 4.469492 11.371334 21 C 5.770683 4.327789 3.756943 2.409087 9.955452 22 C 7.078454 5.392368 5.045570 1.301664 8.877458 23 C 9.190183 7.256637 7.183301 2.307281 7.767151 24 C 9.293491 7.566187 7.257041 1.377053 6.865390 25 C 10.618736 8.979337 8.586963 2.459685 5.389610 26 C 11.799519 10.040444 9.745695 3.737181 4.831680 27 C 13.031810 11.342228 10.983291 4.876908 3.509229 28 C 13.201964 11.689301 11.194508 5.074799 2.595171 29 C 12.166692 10.801096 10.209811 4.230076 3.509818 30 C 10.841216 9.427662 8.869365 2.846580 4.832466 31 C 14.559373 13.095143 12.565323 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147444 33 H 2.151080 3.228111 2.128638 7.336143 14.520372 34 H 5.849497 4.196449 4.458592 4.075295 11.137826 35 H 7.393976 6.894895 6.575815 5.477527 10.799672 36 H 6.018212 4.873856 4.030771 2.576108 9.735308 37 H 10.051892 8.035402 8.076357 3.350222 7.729818 38 H 11.846276 9.955935 9.788961 4.091119 5.632962 39 H 13.943045 12.180170 11.882053 5.839030 3.491919 40 H 12.479740 11.274127 10.588534 4.862924 3.493084 41 H 10.062843 8.802000 8.150198 2.480900 5.648366 42 H 3.934185 3.308009 2.069213 4.966784 12.171082 43 H 4.155939 2.792357 2.085199 5.148985 12.511088 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646109 4.114578 2.695600 1.577172 0.000000 16 C 5.023499 5.028168 3.891135 2.589680 1.476576 17 C 5.729964 5.714252 4.985016 3.826620 2.448590 18 C 6.294969 5.848127 5.306482 4.375993 2.812398 19 C 5.792999 4.945948 4.520627 3.905256 2.441834 20 C 4.866039 3.897328 3.187855 2.689581 1.467407 21 C 5.470624 4.786111 2.599129 1.467242 1.586395 22 C 6.606540 6.172157 3.887694 2.619524 2.679758 23 C 8.505418 8.404801 6.089222 4.792682 4.887777 24 C 8.791906 8.376164 6.050649 4.834762 4.713238 25 C 10.189389 9.647157 7.336221 6.189877 5.938313 26 C 11.280064 10.865384 8.500008 7.333257 7.179533 27 C 12.569752 12.058153 9.710945 8.584687 8.345131 28 C 12.873099 12.166506 9.906597 8.852500 8.463540 29 C 11.938603 11.099661 8.935331 7.939738 7.448318 30 C 10.575425 9.796382 7.606647 6.570275 6.119180 31 C 14.268195 13.502961 11.268630 10.247576 9.817578 32 H 1.080240 3.137377 4.463145 4.870844 5.412789 33 H 3.151287 1.079551 2.875823 4.062027 4.425312 34 H 5.110857 5.455477 4.160086 2.758308 2.217691 35 H 7.347041 6.895371 6.352689 5.385866 3.812646 36 H 5.942568 4.881509 2.756789 2.175434 2.211868 37 H 9.280280 9.329268 7.031056 5.733538 5.866026 38 H 11.216819 10.978812 8.584275 7.387193 7.378835 39 H 13.423965 12.994241 10.615641 9.476132 9.294972 40 H 12.359804 11.379300 9.330344 8.420092 7.827112 41 H 9.896451 8.990612 6.912684 5.949632 5.389570 42 H 4.146555 2.666689 1.086079 2.177712 2.915330 43 H 3.904358 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639112 3.741092 4.073774 3.658356 2.644543 22 C 3.098235 4.146142 4.664309 4.598906 3.857677 23 C 4.748979 5.607441 6.339032 6.638836 6.124100 24 C 4.809747 5.543455 5.970026 6.148282 5.720230 25 C 6.041449 6.588737 6.822927 7.024700 6.759723 26 C 7.159068 7.707321 8.050812 8.348228 8.088512 27 C 8.344828 8.780605 8.989553 9.289129 9.132420 28 C 8.572137 8.888399 8.870321 9.091323 9.043671 29 C 7.673773 7.948208 7.781349 7.900366 7.884814 30 C 6.367207 6.747418 6.681071 6.777051 6.655209 31 C 9.927091 10.166352 10.062712 10.287593 10.315192 32 H 5.548456 6.176941 6.868095 6.524746 5.706278 33 H 5.513160 6.114062 6.002600 4.919987 3.920990 34 H 1.082050 2.112228 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394928 4.392601 3.714913 2.709144 37 H 5.579775 6.383580 7.202162 7.607332 7.135658 38 H 7.262922 7.902149 8.425144 8.775525 8.434709 39 H 9.230569 9.676651 9.956434 10.306271 10.140981 40 H 8.130962 8.300639 7.946835 7.990670 8.072732 41 H 5.774434 6.114079 5.892861 5.864533 5.764110 42 H 4.309027 5.251014 5.278468 4.281195 2.974662 43 H 4.676383 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492807 5.521957 4.950448 3.765419 2.422056 30 C 5.133142 4.137121 3.768401 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295730 7.319563 9.048611 9.454141 10.879505 33 H 5.003224 6.456382 8.792680 8.603408 9.779689 34 H 2.953768 3.063582 4.300266 4.664184 5.988423 35 H 4.922232 5.323830 6.752789 6.298429 6.962149 36 H 1.085130 2.130201 4.480236 3.914001 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288250 4.840337 2.737475 2.738094 2.162735 39 H 8.220313 6.865143 5.070785 4.653168 3.404471 40 H 6.953873 6.157736 5.889767 4.632817 3.404746 41 H 4.484844 3.744490 4.035269 2.679132 2.147664 42 H 2.758845 4.154229 6.486014 6.219164 7.372835 43 H 3.082749 4.119795 6.095444 6.159431 7.451208 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228267 13.598812 12.713561 11.341173 33 H 11.051024 12.175635 12.169937 11.034671 9.786573 34 H 6.961538 8.220308 8.621818 7.868390 6.543138 35 H 8.143678 8.961591 8.749784 7.670134 6.702807 36 H 6.254989 7.325198 7.327627 6.258547 4.970889 37 H 2.922599 4.252580 5.282388 5.303577 4.304197 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735868 9.783594 8.717146 7.449094 43 H 8.517903 9.746561 10.031511 9.150128 7.832276 31 32 33 34 35 31 C 0.000000 32 H 15.006326 0.000000 33 H 13.458689 4.166948 0.000000 34 H 10.008282 5.504259 6.080765 0.000000 35 H 9.851755 7.882512 6.997015 4.191179 0.000000 36 H 8.645749 6.865466 4.864489 3.963294 5.177169 37 H 6.622018 9.745326 9.771022 5.005280 7.556376 38 H 4.582951 11.781794 11.257482 6.905984 8.587836 39 H 2.675669 14.045800 13.147909 9.025625 9.915802 40 H 2.676301 13.175501 11.220906 8.449568 7.757458 41 H 4.595917 10.706305 8.914796 6.106088 5.944891 42 H 11.092419 5.195673 2.573301 4.785175 6.271878 43 H 11.396424 4.810911 3.530609 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591385 2.279764 0.000000 39 H 8.313972 4.705979 2.453819 0.000000 40 H 6.590342 6.321169 4.956552 4.303159 0.000000 41 H 4.194413 4.776261 4.296245 4.955347 2.475365 42 H 2.491822 7.491428 8.824368 10.690017 8.997325 43 H 3.227436 6.971392 8.518680 10.596887 9.608786 41 42 43 41 H 0.000000 42 H 6.657357 0.000000 43 H 7.234753 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258421 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8528967755 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8187493639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000006 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3450 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2653 2493. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001325 -0.000000233 -0.000000132 2 9 -0.000000322 -0.000001696 0.000000000 3 9 -0.000001118 0.000001195 0.000000121 4 8 0.000001088 0.000000637 -0.000000065 5 1 0.000001225 0.000000771 -0.000000134 6 7 0.000000045 0.000002013 0.000000004 7 7 0.000000802 0.000001427 -0.000000065 8 7 0.000000323 0.000001775 -0.000000053 9 7 0.000000089 -0.000000179 -0.000000066 10 7 -0.000001003 -0.000001962 0.000000098 11 6 0.000000760 0.000001640 -0.000000082 12 6 -0.000000226 0.000002117 0.000000005 13 6 0.000000183 0.000001657 0.000000009 14 6 0.000000441 0.000001070 -0.000000029 15 6 -0.000000418 0.000000068 0.000000070 16 6 0.000000025 -0.000000445 -0.000000026 17 6 -0.000000246 -0.000000993 0.000000081 18 6 -0.000001297 -0.000000844 0.000000164 19 6 -0.000001616 -0.000000126 0.000000154 20 6 -0.000001037 0.000000374 0.000000012 21 6 -0.000000027 0.000000544 -0.000000017 22 6 0.000000442 0.000000105 0.000000008 23 6 0.000001159 -0.000000755 -0.000000095 24 6 0.000000516 -0.000000534 -0.000000070 25 6 0.000000161 -0.000000891 0.000000003 26 6 0.000000593 -0.000001231 -0.000000048 27 6 0.000000321 -0.000001502 -0.000000049 28 6 -0.000000430 -0.000001425 0.000000066 29 6 -0.000000890 -0.000001098 0.000000118 30 6 -0.000000562 -0.000000791 0.000000057 31 6 -0.000000763 -0.000001714 0.000000058 32 1 0.000001048 0.000001455 -0.000000091 33 1 -0.000000706 0.000002367 0.000000049 34 1 0.000000609 -0.000000574 -0.000000061 35 1 -0.000001606 -0.000001354 0.000000136 36 1 -0.000000410 0.000000898 0.000000019 37 1 0.000001640 -0.000001074 -0.000000138 38 1 0.000001220 -0.000001282 -0.000000119 39 1 0.000000673 -0.000001778 -0.000000066 40 1 -0.000001475 -0.000001030 0.000000143 41 1 -0.000000927 -0.000000538 0.000000088 42 1 -0.000000295 0.000001903 0.000000016 43 1 0.000000690 0.000002035 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000037 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -3.14D-11 DEPred=-5.41D-11 R= 5.80D-01 Trust test= 5.80D-01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.41357849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74968 0.25032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 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0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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 0.000005 0.000004 NO Predicted change in Energy=-4.524593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726258 5.241558 7.313086 2 9 0 -1.081851 8.017214 3.886851 3 9 0 3.941673 9.708344 4.064333 4 8 0 3.113905 5.632915 4.849577 5 1 0 3.282475 5.418424 3.910383 6 7 0 5.207437 7.486107 0.927561 7 7 0 4.350358 6.048700 2.434524 8 7 0 4.957704 7.084137 3.062213 9 7 0 2.066879 7.504836 8.473769 10 7 0 -0.539500 9.410690 15.374374 11 6 0 4.524223 6.338771 1.157619 12 6 0 5.457650 7.928342 2.149258 13 6 0 4.960712 7.154510 4.513446 14 6 0 3.562374 6.916840 5.053810 15 6 0 2.450013 8.030574 4.955222 16 6 0 1.092102 7.559626 4.616752 17 6 0 0.152604 8.435593 4.211270 18 6 0 0.395076 9.854212 4.354255 19 6 0 1.684753 10.264452 4.333355 20 6 0 2.693073 9.394718 4.472195 21 6 0 3.118961 7.538268 6.306811 22 6 0 2.337686 6.872027 7.368986 23 6 0 1.066158 5.465772 8.879136 24 6 0 1.345603 6.720377 9.345926 25 6 0 0.942363 7.281871 10.649958 26 6 0 0.409137 6.470519 11.659456 27 6 0 0.024269 7.012883 12.874900 28 6 0 0.175026 8.386308 13.099510 29 6 0 0.713268 9.206753 12.102096 30 6 0 1.092528 8.653109 10.889368 31 6 0 -0.220048 8.952813 14.357622 32 1 0 4.145233 5.699405 0.373720 33 1 0 5.983075 8.833395 2.414284 34 1 0 0.855989 6.507990 4.712371 35 1 0 -0.443556 10.491741 4.629371 36 1 0 3.764678 8.310625 6.711806 37 1 0 0.507938 4.673840 9.356465 38 1 0 0.300728 5.402566 11.506660 39 1 0 -0.386295 6.377457 13.651145 40 1 0 0.830681 10.269926 12.278255 41 1 0 1.509721 9.282273 10.112412 42 1 0 5.360185 8.120788 4.807207 43 1 0 5.603750 6.364731 4.909680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227697 0.000000 3 F 5.951020 5.303510 0.000000 4 O 2.854400 4.920984 4.232131 0.000000 5 H 3.745862 5.079528 4.343001 0.978013 0.000000 6 N 7.611277 6.970984 4.047201 4.816577 4.108287 7 N 5.598012 5.957617 4.026945 2.744845 1.927636 8 N 5.648651 6.166594 2.987143 2.949629 2.510056 9 N 2.566249 5.587204 5.273844 4.211308 5.162875 10 N 9.354127 11.584433 12.169082 11.763940 12.726696 11 C 6.849982 6.457085 4.488025 4.014696 3.157005 12 C 6.914276 6.766994 3.022268 4.248982 3.759339 13 C 4.686050 6.135914 2.786074 2.416388 2.488807 14 C 3.358901 4.913394 2.985872 1.375245 1.905524 15 C 3.723165 3.689940 2.415294 2.490117 2.933941 16 C 3.611899 2.338421 3.611400 2.802519 3.143476 17 C 4.722235 1.343193 3.999817 4.126953 4.357745 18 C 5.639441 2.402986 3.561416 5.045465 5.311338 19 C 5.840375 3.592150 2.339940 4.874432 5.120118 20 C 5.123879 4.060813 1.350450 3.804035 4.058811 21 C 2.868290 4.871593 3.227196 2.398734 3.203645 22 C 1.742240 5.012978 4.640927 2.912959 3.868789 23 C 1.714210 6.003890 7.032093 4.523112 5.440846 24 C 2.542488 6.113577 6.600209 4.952435 5.915377 25 C 3.988995 7.097731 7.632437 6.409295 7.373631 26 C 4.704900 8.064037 8.980436 7.375080 8.331334 27 C 6.080142 9.111377 10.011876 8.709533 9.670614 28 C 6.765979 9.305324 9.877745 9.180391 10.144193 29 C 6.299487 8.492803 8.676395 8.434121 9.383838 30 C 4.982980 7.359859 7.470760 7.048873 7.997831 31 C 8.196768 10.547753 11.128457 10.608481 11.571706 32 H 7.363142 6.710941 5.452857 4.593621 3.651203 33 H 7.417550 7.262767 2.766860 4.940229 4.603648 34 H 3.020751 2.591228 4.492624 2.425442 2.778161 35 H 6.282900 2.661211 4.490347 6.025961 6.335519 36 H 3.733077 5.617411 2.999010 3.325888 4.055283 37 H 2.445814 6.604714 8.071148 5.293668 6.157294 38 H 4.432169 8.173701 9.337262 7.230752 8.160546 39 H 6.776735 9.925423 11.033272 9.501228 10.452850 40 H 7.123163 8.896524 8.801259 9.049875 9.978460 41 H 4.920416 6.861066 6.532625 6.602170 7.519119 42 H 5.270183 6.508273 2.254855 3.352176 3.524762 43 H 4.698172 6.962338 3.828428 2.595862 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618692 6.149698 0.000000 10 N 15.666580 14.235638 13.682887 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188610 14.596810 13 C 3.609627 2.432542 1.452941 4.917433 12.381536 14 C 4.478419 2.869711 2.437497 3.778672 11.382385 15 C 4.911404 3.727338 3.281423 3.578179 10.927060 16 C 5.527343 4.202529 4.193514 3.978665 11.036984 17 C 6.102099 5.145408 5.122085 4.764415 11.226964 18 C 6.364666 5.814769 5.491836 5.028408 11.068566 19 C 5.632756 5.337000 4.737342 4.990443 11.295146 20 C 4.746499 4.253767 3.529219 4.469493 11.371337 21 C 5.770683 4.327788 3.756943 2.409087 9.955451 22 C 7.078455 5.392367 5.045570 1.301664 8.877457 23 C 9.190184 7.256637 7.183301 2.307281 7.767151 24 C 9.293492 7.566186 7.257041 1.377053 6.865390 25 C 10.618737 8.979337 8.586963 2.459685 5.389610 26 C 11.799521 10.040444 9.745695 3.737182 4.831680 27 C 13.031811 11.342228 10.983291 4.876908 3.509229 28 C 13.201965 11.689300 11.194507 5.074799 2.595171 29 C 12.166693 10.801095 10.209809 4.230076 3.509818 30 C 10.841217 9.427661 8.869364 2.846579 4.832465 31 C 14.559374 13.095142 12.565322 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147445 33 H 2.151080 3.228111 2.128638 7.336144 14.520371 34 H 5.849496 4.196445 4.458591 4.075300 11.137835 35 H 7.393981 6.894895 6.575816 5.477525 10.799674 36 H 6.018212 4.873855 4.030770 2.576107 9.735306 37 H 10.051894 8.035403 8.076358 3.350222 7.729819 38 H 11.846278 9.955935 9.788963 4.091120 5.632961 39 H 13.943046 12.180170 11.882053 5.839030 3.491919 40 H 12.479740 11.274125 10.588531 4.862923 3.493084 41 H 10.062843 8.801998 8.150196 2.480899 5.648366 42 H 3.934185 3.308009 2.069213 4.966783 12.171078 43 H 4.155939 2.792358 2.085199 5.148983 12.511083 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612704 1.517837 0.000000 15 C 4.646109 4.114579 2.695600 1.577172 0.000000 16 C 5.023498 5.028169 3.891135 2.589680 1.476576 17 C 5.729965 5.714255 4.985016 3.826620 2.448590 18 C 6.294971 5.848131 5.306483 4.375992 2.812398 19 C 5.793000 4.945952 4.520627 3.905256 2.441833 20 C 4.866039 3.897330 3.187855 2.689581 1.467407 21 C 5.470624 4.786112 2.599129 1.467242 1.586395 22 C 6.606541 6.172158 3.887694 2.619524 2.679759 23 C 8.505419 8.404802 6.089222 4.792682 4.887777 24 C 8.791906 8.376165 6.050648 4.834763 4.713239 25 C 10.189389 9.647157 7.336220 6.189877 5.938315 26 C 11.280065 10.865385 8.500008 7.333257 7.179534 27 C 12.569752 12.058154 9.710944 8.584687 8.345132 28 C 12.873099 12.166506 9.906594 8.852500 8.463542 29 C 11.938604 11.099661 8.935328 7.939738 7.448321 30 C 10.575426 9.796382 7.606643 6.570274 6.119184 31 C 14.268195 13.502960 11.268627 10.247576 9.817580 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151286 1.079551 2.875823 4.062028 4.425315 34 H 5.110855 5.455477 4.160085 2.758308 2.217691 35 H 7.347043 6.895376 6.352689 5.385865 3.812645 36 H 5.942567 4.881510 2.756789 2.175434 2.211868 37 H 9.280281 9.329269 7.031056 5.733538 5.866026 38 H 11.216820 10.978814 8.584277 7.387194 7.378835 39 H 13.423966 12.994242 10.615641 9.476132 9.294973 40 H 12.359804 11.379298 9.330339 8.420091 7.827116 41 H 9.896451 8.990611 6.912679 5.949631 5.389574 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639113 3.741091 4.073772 3.658355 2.644543 22 C 3.098236 4.146142 4.664307 4.598905 3.857677 23 C 4.748980 5.607440 6.339029 6.638833 6.124100 24 C 4.809750 5.543456 5.970025 6.148281 5.720231 25 C 6.041453 6.588740 6.822927 7.024700 6.759724 26 C 7.159070 7.707321 8.050810 8.348226 8.088513 27 C 8.344831 8.780607 8.989551 9.289128 9.132421 28 C 8.572142 8.888405 8.870324 9.091324 9.043673 29 C 7.673781 7.948217 7.781355 7.900370 7.884818 30 C 6.367215 6.747427 6.681077 6.777054 6.655212 31 C 9.927097 10.166358 10.062716 10.287594 10.315194 32 H 5.548454 6.176941 6.868097 6.524746 5.706277 33 H 5.513163 6.114066 6.002607 4.919993 3.920994 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394927 4.392599 3.714910 2.709143 37 H 5.579775 6.383579 7.202159 7.607330 7.135657 38 H 7.262921 7.902146 8.425138 8.775521 8.434709 39 H 9.230571 9.676651 9.956431 10.306269 10.140981 40 H 8.130972 8.300651 7.946845 7.990676 8.072736 41 H 5.774444 6.114091 5.892870 5.864539 5.764115 42 H 4.309027 5.251014 5.278468 4.281195 2.974663 43 H 4.676383 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779569 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492806 5.521957 4.950448 3.765419 2.422056 30 C 5.133141 4.137120 3.768401 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295730 7.319563 9.048612 9.454141 10.879505 33 H 5.003225 6.456384 8.792682 8.603409 9.779689 34 H 2.953770 3.063585 4.300269 4.664190 5.988430 35 H 4.922229 5.323827 6.752784 6.298426 6.962148 36 H 1.085130 2.130201 4.480236 3.914001 4.953063 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288251 4.840337 2.737474 2.738095 2.162735 39 H 8.220313 6.865144 5.070785 4.653168 3.404471 40 H 6.953871 6.157735 5.889767 4.632817 3.404746 41 H 4.484842 3.744489 4.035269 2.679132 2.147664 42 H 2.758845 4.154228 6.486014 6.219163 7.372833 43 H 3.082749 4.119794 6.095444 6.159430 7.451206 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228267 13.598813 12.713562 11.341174 33 H 11.051026 12.175636 12.169937 11.034670 9.786572 34 H 6.961542 8.220313 8.621826 7.868400 6.543148 35 H 8.143673 8.961588 8.749786 7.670140 6.702812 36 H 6.254989 7.325198 7.327625 6.258544 4.970886 37 H 2.922599 4.252580 5.282389 5.303578 4.304198 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735868 9.783592 8.717141 7.449090 43 H 8.517903 9.746560 10.031507 9.150122 7.832271 31 32 33 34 35 31 C 0.000000 32 H 15.006327 0.000000 33 H 13.458689 4.166948 0.000000 34 H 10.008290 5.504255 6.080767 0.000000 35 H 9.851757 7.882514 6.997021 4.191178 0.000000 36 H 8.645747 6.865466 4.864490 3.963295 5.177165 37 H 6.622019 9.745327 9.771023 5.005283 7.556370 38 H 4.582951 11.781795 11.257485 6.905986 8.587827 39 H 2.675669 14.045800 13.147910 9.025629 9.915796 40 H 2.676301 13.175502 11.220905 8.449580 7.757468 41 H 4.595917 10.706306 8.914794 6.106100 5.944901 42 H 11.092416 5.195673 2.573301 4.785175 6.271878 43 H 11.396420 4.810911 3.530608 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591387 2.279762 0.000000 39 H 8.313973 4.705979 2.453819 0.000000 40 H 6.590338 6.321171 4.956552 4.303159 0.000000 41 H 4.194407 4.776262 4.296245 4.955347 2.475364 42 H 2.491822 7.491428 8.824371 10.690017 8.997319 43 H 3.227436 6.971392 8.518683 10.596887 9.608779 41 42 43 41 H 0.000000 42 H 6.657351 0.000000 43 H 7.234746 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258419 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8528062462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8186588365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000002 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2930 1786. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001368 -0.000000256 -0.000000138 2 9 -0.000000375 -0.000001708 0.000000000 3 9 -0.000001069 0.000001178 0.000000053 4 8 0.000001083 0.000000665 -0.000000079 5 1 0.000001216 0.000000770 -0.000000157 6 7 -0.000000015 0.000002028 0.000000060 7 7 0.000000908 0.000001355 -0.000000097 8 7 0.000000321 0.000001833 0.000000005 9 7 0.000000041 -0.000000168 -0.000000098 10 7 -0.000001035 -0.000001942 0.000000087 11 6 0.000000672 0.000001667 -0.000000132 12 6 -0.000000185 0.000002104 -0.000000058 13 6 0.000000208 0.000001669 0.000000021 14 6 0.000000411 0.000000999 0.000000031 15 6 -0.000000382 0.000000079 -0.000000053 16 6 0.000000041 -0.000000462 0.000000024 17 6 -0.000000246 -0.000000905 0.000000143 18 6 -0.000001334 -0.000000963 0.000000099 19 6 -0.000001662 0.000000083 0.000000076 20 6 -0.000001011 0.000000239 0.000000264 21 6 0.000000032 0.000000526 -0.000000055 22 6 0.000000403 0.000000130 0.000000038 23 6 0.000001170 -0.000000781 -0.000000104 24 6 0.000000552 -0.000000506 -0.000000076 25 6 0.000000171 -0.000000903 0.000000018 26 6 0.000000661 -0.000001262 -0.000000009 27 6 0.000000373 -0.000001493 -0.000000022 28 6 -0.000000453 -0.000001407 0.000000065 29 6 -0.000000963 -0.000001098 0.000000087 30 6 -0.000000617 -0.000000741 0.000000051 31 6 -0.000000733 -0.000001754 0.000000043 32 1 0.000001054 0.000001448 -0.000000086 33 1 -0.000000717 0.000002367 0.000000060 34 1 0.000000609 -0.000000560 -0.000000041 35 1 -0.000001599 -0.000001368 0.000000116 36 1 -0.000000417 0.000000905 0.000000022 37 1 0.000001636 -0.000001070 -0.000000133 38 1 0.000001276 -0.000001289 -0.000000100 39 1 0.000000722 -0.000001790 -0.000000050 40 1 -0.000001534 -0.000001021 0.000000115 41 1 -0.000000973 -0.000000533 0.000000069 42 1 -0.000000299 0.000001899 0.000000017 43 1 0.000000692 0.000002035 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000891 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 0.000000057 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 2.82D-11 DEPred=-4.52D-12 R=-6.23D+00 Trust test=-6.23D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.75269980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39485 0.60515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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-0.00162 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.717081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726261 5.241557 7.313088 2 9 0 -1.081846 8.017214 3.886847 3 9 0 3.941680 9.708344 4.064345 4 8 0 3.113905 5.632915 4.849578 5 1 0 3.282476 5.418423 3.910383 6 7 0 5.207424 7.486112 0.927559 7 7 0 4.350359 6.048698 2.434524 8 7 0 4.957702 7.084137 3.062213 9 7 0 2.066882 7.504835 8.473770 10 7 0 -0.539506 9.410692 15.374372 11 6 0 4.524216 6.338772 1.157619 12 6 0 5.457640 7.928345 2.149257 13 6 0 4.960713 7.154508 4.513445 14 6 0 3.562376 6.916838 5.053812 15 6 0 2.450015 8.030574 4.955225 16 6 0 1.092105 7.559627 4.616754 17 6 0 0.152608 8.435593 4.211267 18 6 0 0.395081 9.854212 4.354249 19 6 0 1.684758 10.264453 4.333353 20 6 0 2.693077 9.394719 4.472199 21 6 0 3.118964 7.538266 6.306813 22 6 0 2.337690 6.872025 7.368988 23 6 0 1.066161 5.465771 8.879137 24 6 0 1.345605 6.720376 9.345928 25 6 0 0.942364 7.281871 10.649959 26 6 0 0.409138 6.470519 11.659457 27 6 0 0.024269 7.012883 12.874900 28 6 0 0.175023 8.386308 13.099509 29 6 0 0.713266 9.206753 12.102095 30 6 0 1.092527 8.653109 10.889368 31 6 0 -0.220052 8.952813 14.357621 32 1 0 4.145226 5.699406 0.373720 33 1 0 5.983062 8.833401 2.414283 34 1 0 0.855990 6.507992 4.712376 35 1 0 -0.443552 10.491743 4.629358 36 1 0 3.764682 8.310622 6.711808 37 1 0 0.507940 4.673839 9.356466 38 1 0 0.300731 5.402565 11.506662 39 1 0 -0.386295 6.377457 13.651145 40 1 0 0.830677 10.269927 12.278253 41 1 0 1.509720 9.282273 10.112412 42 1 0 5.360188 8.120785 4.807207 43 1 0 5.603751 6.364727 4.909677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227702 0.000000 3 F 5.951017 5.303512 0.000000 4 O 2.854400 4.920982 4.232131 0.000000 5 H 3.745863 5.079525 4.343003 0.978013 0.000000 6 N 7.611274 6.970967 4.047203 4.816575 4.108284 7 N 5.598013 5.957613 4.026953 2.744846 1.927636 8 N 5.648651 6.166587 2.987145 2.949628 2.510055 9 N 2.566249 5.587208 5.273837 4.211308 5.162876 10 N 9.354127 11.584435 12.169073 11.763940 12.726696 11 C 6.849980 6.457073 4.488031 4.014695 3.157003 12 C 6.914273 6.766978 3.022266 4.248980 3.759337 13 C 4.686050 6.135911 2.786073 2.416388 2.488805 14 C 3.358901 4.913393 2.985871 1.375245 1.905524 15 C 3.723165 3.689939 2.415294 2.490117 2.933942 16 C 3.611900 2.338421 3.611402 2.802518 3.143476 17 C 4.722239 1.343193 3.999818 4.126951 4.357743 18 C 5.639447 2.402986 3.561416 5.045464 5.311336 19 C 5.840379 3.592151 2.339940 4.874433 5.120118 20 C 5.123879 4.060812 1.350450 3.804035 4.058812 21 C 2.868290 4.871595 3.227191 2.398734 3.203645 22 C 1.742240 5.012982 4.640922 2.912959 3.868789 23 C 1.714210 6.003895 7.032088 4.523112 5.440847 24 C 2.542488 6.113581 6.600203 4.952435 5.915378 25 C 3.988996 7.097735 7.632430 6.409295 7.373632 26 C 4.704901 8.064042 8.980429 7.375080 8.331334 27 C 6.080142 9.111381 10.011868 8.709533 9.670614 28 C 6.765979 9.305326 9.877737 9.180391 10.144193 29 C 6.299486 8.492804 8.676386 8.434121 9.383838 30 C 4.982980 7.359862 7.470752 7.048873 7.997831 31 C 8.196768 10.547755 11.128448 10.608481 11.571706 32 H 7.363141 6.710930 5.452864 4.593620 3.651202 33 H 7.417546 7.262749 2.766852 4.940226 4.603645 34 H 3.020750 2.591227 4.492626 2.425441 2.778163 35 H 6.282909 2.661209 4.490347 6.025961 6.335518 36 H 3.733077 5.617413 2.999002 3.325888 4.055283 37 H 2.445814 6.604719 8.071144 5.293668 6.157295 38 H 4.432169 8.173707 9.337255 7.230752 8.160546 39 H 6.776735 9.925428 11.033264 9.501228 10.452850 40 H 7.123163 8.896525 8.801250 9.049874 9.978459 41 H 4.920416 6.861067 6.532616 6.602170 7.519119 42 H 5.270183 6.508272 2.254851 3.352176 3.524761 43 H 4.698173 6.962335 3.828426 2.595861 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618693 6.149698 0.000000 10 N 15.666576 14.235640 13.682888 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401105 12 C 1.323149 2.200119 1.340192 7.188607 14.596807 13 C 3.609627 2.432542 1.452941 4.917434 12.381538 14 C 4.478417 2.869713 2.437497 3.778671 11.382385 15 C 4.911398 3.727341 3.281422 3.578178 10.927058 16 C 5.527333 4.202530 4.193511 3.978664 11.036980 17 C 6.102083 5.145406 5.122079 4.764419 11.226965 18 C 6.364648 5.814766 5.491829 5.028414 11.068571 19 C 5.632742 5.337000 4.737338 4.990448 11.295147 20 C 4.746493 4.253770 3.529218 4.469492 11.371333 21 C 5.770680 4.327790 3.756943 2.409087 9.955451 22 C 7.078452 5.392368 5.045569 1.301664 8.877458 23 C 9.190181 7.256638 7.183301 2.307281 7.767151 24 C 9.293488 7.566187 7.257041 1.377053 6.865390 25 C 10.618734 8.979338 8.586963 2.459685 5.389610 26 C 11.799517 10.040445 9.745695 3.737182 4.831680 27 C 13.031807 11.342229 10.983291 4.876908 3.509229 28 C 13.201961 11.689301 11.194507 5.074799 2.595171 29 C 12.166688 10.801096 10.209810 4.230076 3.509818 30 C 10.841213 9.427662 8.869364 2.846579 4.832465 31 C 14.559370 13.095143 12.565322 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147443 33 H 2.151080 3.228111 2.128638 7.336139 14.520367 34 H 5.849490 4.196448 4.458590 4.075297 11.137829 35 H 7.393962 6.894892 6.575810 5.477537 10.799685 36 H 6.018210 4.873856 4.030770 2.576108 9.735307 37 H 10.051890 8.035403 8.076357 3.350222 7.729819 38 H 11.846275 9.955936 9.788963 4.091120 5.632962 39 H 13.943043 12.180171 11.882054 5.839030 3.491919 40 H 12.479735 11.274127 10.588531 4.862924 3.493084 41 H 10.062839 8.801999 8.150196 2.480899 5.648366 42 H 3.934185 3.308009 2.069213 4.966784 12.171081 43 H 4.155940 2.792355 2.085199 5.148985 12.511089 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612702 1.517837 0.000000 15 C 4.646107 4.114573 2.695601 1.577173 0.000000 16 C 5.023494 5.028160 3.891134 2.589679 1.476575 17 C 5.729955 5.714241 4.985014 3.826619 2.448590 18 C 6.294960 5.848116 5.306481 4.375993 2.812398 19 C 5.792994 4.945939 4.520627 3.905257 2.441835 20 C 4.866038 3.897322 3.187855 2.689581 1.467407 21 C 5.470623 4.786109 2.599129 1.467241 1.586395 22 C 6.606539 6.172155 3.887695 2.619524 2.679759 23 C 8.505417 8.404799 6.089223 4.792682 4.887776 24 C 8.791905 8.376162 6.050649 4.834762 4.713238 25 C 10.189388 9.647154 7.336222 6.189877 5.938314 26 C 11.280064 10.865383 8.500009 7.333257 7.179533 27 C 12.569751 12.058152 9.710946 8.584687 8.345130 28 C 12.873097 12.166503 9.906596 8.852500 8.463540 29 C 11.938602 11.099658 8.935330 7.939737 7.448318 30 C 10.575424 9.796379 7.606645 6.570274 6.119181 31 C 14.268193 13.502958 11.268630 10.247576 9.817578 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151287 1.079551 2.875824 4.062025 4.425306 34 H 5.110853 5.455472 4.160085 2.758307 2.217690 35 H 7.347031 6.895359 6.352689 5.385867 3.812646 36 H 5.942567 4.881507 2.756789 2.175434 2.211868 37 H 9.280279 9.329266 7.031057 5.733538 5.866025 38 H 11.216818 10.978812 8.584277 7.387194 7.378834 39 H 13.423965 12.994240 10.615643 9.476132 9.294971 40 H 12.359802 11.379295 9.330341 8.420091 7.827113 41 H 9.896449 8.990608 6.912681 5.949631 5.389572 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904358 3.175873 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741093 4.073776 3.658358 2.644542 22 C 3.098237 4.146146 4.664313 4.598909 3.857677 23 C 4.748981 5.607444 6.339036 6.638838 6.124099 24 C 4.809750 5.543460 5.970032 6.148285 5.720229 25 C 6.041452 6.588743 6.822934 7.024704 6.759722 26 C 7.159070 7.707325 8.050817 8.348230 8.088511 27 C 8.344830 8.780610 8.989558 9.289132 9.132419 28 C 8.572140 8.888407 8.870330 9.091327 9.043670 29 C 7.673778 7.948219 7.781360 7.900372 7.884814 30 C 6.367212 6.747428 6.681082 6.777057 6.655209 31 C 9.927095 10.166360 10.062721 10.287596 10.315191 32 H 5.548451 6.176932 6.868087 6.524742 5.706277 33 H 5.513152 6.114049 6.002587 4.919975 3.920982 34 H 1.082049 2.112227 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477918 4.394929 4.392604 3.714914 2.709142 37 H 5.579776 6.383583 7.202165 7.607334 7.135657 38 H 7.262922 7.902151 8.425146 8.775526 8.434707 39 H 9.230570 9.676654 9.956438 10.306273 10.140979 40 H 8.130968 8.300651 7.946849 7.990677 8.072732 41 H 5.774441 6.114092 5.892875 5.864540 5.764111 42 H 4.309026 5.251013 5.278469 4.281196 2.974663 43 H 4.676382 5.872923 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779569 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492806 5.521957 4.950448 3.765419 2.422056 30 C 5.133141 4.137120 3.768401 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295729 7.319562 9.048610 9.454140 10.879504 33 H 5.003221 6.456379 8.792678 8.603405 9.779685 34 H 2.953768 3.063583 4.300267 4.664186 5.988426 35 H 4.922236 5.323836 6.752795 6.298438 6.962161 36 H 1.085130 2.130201 4.480236 3.914001 4.953064 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288251 4.840337 2.737474 2.738095 2.162735 39 H 8.220313 6.865143 5.070785 4.653168 3.404471 40 H 6.953872 6.157736 5.889767 4.632817 3.404746 41 H 4.484842 3.744489 4.035269 2.679132 2.147664 42 H 2.758845 4.154229 6.486015 6.219164 7.372835 43 H 3.082750 4.119796 6.095446 6.159433 7.451209 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228266 13.598811 12.713560 11.341172 33 H 11.051022 12.175632 12.169933 11.034666 9.786568 34 H 6.961539 8.220309 8.621821 7.868394 6.543142 35 H 8.143686 8.961601 8.749797 7.670151 6.702823 36 H 6.254989 7.325198 7.327626 6.258545 4.970887 37 H 2.922599 4.252580 5.282389 5.303578 4.304198 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735869 9.783594 8.717144 7.449092 43 H 8.517906 9.746564 10.031512 9.150127 7.832275 31 32 33 34 35 31 C 0.000000 32 H 15.006325 0.000000 33 H 13.458685 4.166948 0.000000 34 H 10.008285 5.504255 6.080759 0.000000 35 H 9.851769 7.882502 6.997001 4.191178 0.000000 36 H 8.645749 6.865466 4.864486 3.963294 5.177173 37 H 6.622019 9.745325 9.771020 5.005280 7.556381 38 H 4.582951 11.781793 11.257481 6.905983 8.587840 39 H 2.675669 14.045799 13.147907 9.025625 9.915809 40 H 2.676301 13.175500 11.220900 8.449573 7.757477 41 H 4.595917 10.706304 8.914789 6.106094 5.944911 42 H 11.092418 5.195673 2.573302 4.785175 6.271880 43 H 11.396425 4.810910 3.530612 4.754018 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591387 2.279763 0.000000 39 H 8.313973 4.705979 2.453819 0.000000 40 H 6.590339 6.321170 4.956552 4.303159 0.000000 41 H 4.194409 4.776262 4.296245 4.955347 2.475364 42 H 2.491823 7.491429 8.824371 10.690019 8.997322 43 H 3.227438 6.971394 8.518685 10.596890 9.608784 41 42 43 41 H 0.000000 42 H 6.657353 0.000000 43 H 7.234750 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258420 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529581603 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8188107467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3245 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3397 2646. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001323 -0.000000271 -0.000000109 2 9 -0.000000223 -0.000001666 0.000000036 3 9 -0.000001279 0.000001127 0.000000085 4 8 0.000001089 0.000000583 -0.000000114 5 1 0.000001206 0.000000784 -0.000000096 6 7 0.000000125 0.000001986 -0.000000056 7 7 0.000000709 0.000001576 -0.000000062 8 7 0.000000288 0.000001718 -0.000000054 9 7 0.000000017 -0.000000124 0.000000049 10 7 -0.000000984 -0.000001988 0.000000068 11 6 0.000000767 0.000001600 -0.000000034 12 6 -0.000000221 0.000002086 0.000000042 13 6 0.000000251 0.000001684 -0.000000031 14 6 0.000000400 0.000000945 -0.000000075 15 6 -0.000000188 0.000000230 0.000000097 16 6 -0.000000027 -0.000000464 -0.000000061 17 6 -0.000000554 -0.000001070 0.000000022 18 6 -0.000001264 -0.000000747 0.000000121 19 6 -0.000001428 -0.000000312 0.000000185 20 6 -0.000000991 0.000000589 0.000000017 21 6 0.000000025 0.000000601 0.000000011 22 6 0.000000390 0.000000061 -0.000000087 23 6 0.000001188 -0.000000666 -0.000000093 24 6 0.000000484 -0.000000627 -0.000000020 25 6 0.000000184 -0.000000878 -0.000000024 26 6 0.000000628 -0.000001208 -0.000000095 27 6 0.000000320 -0.000001589 -0.000000054 28 6 -0.000000417 -0.000001478 -0.000000009 29 6 -0.000000851 -0.000001041 0.000000018 30 6 -0.000000582 -0.000000847 0.000000048 31 6 -0.000000822 -0.000001622 0.000000230 32 1 0.000001053 0.000001449 -0.000000105 33 1 -0.000000684 0.000002376 0.000000056 34 1 0.000000599 -0.000000677 -0.000000068 35 1 -0.000001654 -0.000001348 0.000000205 36 1 -0.000000394 0.000000922 0.000000042 37 1 0.000001659 -0.000001052 -0.000000151 38 1 0.000001228 -0.000001279 -0.000000106 39 1 0.000000685 -0.000001780 -0.000000046 40 1 -0.000001493 -0.000001012 0.000000153 41 1 -0.000000948 -0.000000532 0.000000100 42 1 -0.000000293 0.000001913 0.000000026 43 1 0.000000681 0.000002047 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000043 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -1.18D-11 DEPred=-4.72D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.31074480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67388 0.32612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.162013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726269 5.241553 7.313089 2 9 0 -1.081856 8.017231 3.886878 3 9 0 3.941675 9.708340 4.064320 4 8 0 3.113900 5.632914 4.849573 5 1 0 3.282466 5.418425 3.910377 6 7 0 5.207446 7.486099 0.927556 7 7 0 4.350347 6.048702 2.434518 8 7 0 4.957703 7.084132 3.062209 9 7 0 2.066880 7.504836 8.473766 10 7 0 -0.539517 9.410692 15.374365 11 6 0 4.524219 6.338770 1.157614 12 6 0 5.457660 7.928331 2.149254 13 6 0 4.960711 7.154505 4.513441 14 6 0 3.562373 6.916837 5.053807 15 6 0 2.450016 8.030575 4.955223 16 6 0 1.092101 7.559633 4.616760 17 6 0 0.152603 8.435604 4.211289 18 6 0 0.395081 9.854222 4.354279 19 6 0 1.684760 10.264456 4.333369 20 6 0 2.693078 9.394719 4.472196 21 6 0 3.118966 7.538265 6.306810 22 6 0 2.337691 6.872025 7.368985 23 6 0 1.066167 5.465769 8.879137 24 6 0 1.345607 6.720375 9.345925 25 6 0 0.942363 7.281871 10.649955 26 6 0 0.409154 6.470516 11.659460 27 6 0 0.024282 7.012880 12.874902 28 6 0 0.175017 8.386309 13.099504 29 6 0 0.713242 9.206757 12.102082 30 6 0 1.092507 8.653113 10.889357 31 6 0 -0.220061 8.952815 14.357614 32 1 0 4.145224 5.699408 0.373714 33 1 0 5.983095 8.833379 2.414282 34 1 0 0.855985 6.507997 4.712377 35 1 0 -0.443545 10.491753 4.629406 36 1 0 3.764687 8.310619 6.711805 37 1 0 0.507950 4.673836 9.356468 38 1 0 0.300763 5.402560 11.506671 39 1 0 -0.386269 6.377452 13.651152 40 1 0 0.830638 10.269934 12.278235 41 1 0 1.509687 9.282279 10.112395 42 1 0 5.360187 8.120782 4.807203 43 1 0 5.603748 6.364724 4.909675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227702 0.000000 3 F 5.951025 5.303508 0.000000 4 O 2.854399 4.920987 4.232131 0.000000 5 H 3.745862 5.079533 4.342998 0.978013 0.000000 6 N 7.611281 6.971012 4.047199 4.816580 4.108290 7 N 5.598011 5.957624 4.026936 2.744844 1.927635 8 N 5.648650 6.166605 2.987140 2.949630 2.510057 9 N 2.566249 5.587184 5.273851 4.211308 5.162875 10 N 9.354126 11.584395 12.169091 11.763941 12.726695 11 C 6.849984 6.457104 4.488018 4.014698 3.157007 12 C 6.914278 6.767016 3.022270 4.248985 3.759342 13 C 4.686046 6.135918 2.786076 2.416388 2.488808 14 C 3.358900 4.913395 2.985874 1.375245 1.905524 15 C 3.723168 3.689941 2.415295 2.490116 2.933940 16 C 3.611904 2.338421 3.611399 2.802520 3.143477 17 C 4.722239 1.343193 3.999816 4.126955 4.357748 18 C 5.639444 2.402986 3.561416 5.045466 5.311341 19 C 5.840377 3.592149 2.339940 4.874432 5.120118 20 C 5.123883 4.060813 1.350450 3.804035 4.058810 21 C 2.868290 4.871590 3.227202 2.398735 3.203646 22 C 1.742240 5.012970 4.640933 2.912960 3.868789 23 C 1.714210 6.003883 7.032099 4.523111 5.440846 24 C 2.542487 6.113559 6.600216 4.952435 5.915377 25 C 3.988995 7.097706 7.632445 6.409295 7.373631 26 C 4.704900 8.064023 8.980443 7.375079 8.331333 27 C 6.080142 9.111357 10.011884 8.709532 9.670613 28 C 6.765979 9.305290 9.877754 9.180391 10.144192 29 C 6.299486 8.492757 8.676404 8.434121 9.383838 30 C 4.982979 7.359817 7.470769 7.048873 7.997830 31 C 8.196768 10.547716 11.128466 10.608481 11.571706 32 H 7.363145 6.710961 5.452847 4.593622 3.651204 33 H 7.417552 7.262793 2.766871 4.940232 4.603651 34 H 3.020757 2.591228 4.492622 2.425443 2.778162 35 H 6.282901 2.661212 4.490347 6.025961 6.335521 36 H 3.733076 5.617408 2.999021 3.325888 4.055283 37 H 2.445814 6.604710 8.071155 5.293667 6.157294 38 H 4.432169 8.173701 9.337268 7.230751 8.160545 39 H 6.776735 9.925410 11.033280 9.501227 10.452849 40 H 7.123162 8.896469 8.801269 9.049876 9.978459 41 H 4.920415 6.861013 6.532634 6.602171 7.519119 42 H 5.270179 6.508274 2.254859 3.352177 3.524763 43 H 4.698165 6.962341 3.828430 2.595863 2.698598 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173665 6.618690 6.149699 0.000000 10 N 15.666586 14.235637 13.682891 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401108 12 C 1.323149 2.200119 1.340192 7.188615 14.596817 13 C 3.609627 2.432543 1.452941 4.917434 12.381540 14 C 4.478423 2.869710 2.437498 3.778672 11.382387 15 C 4.911413 3.727335 3.281425 3.578175 10.927055 16 C 5.527359 4.202530 4.193520 3.978655 11.036968 17 C 6.102123 5.145413 5.122094 4.764399 11.226935 18 C 6.364691 5.814773 5.491845 5.028390 11.068536 19 C 5.632775 5.337000 4.737348 4.990432 11.295128 20 C 4.746510 4.253763 3.529221 4.469491 11.371332 21 C 5.770688 4.327787 3.756944 2.409088 9.955453 22 C 7.078460 5.392366 5.045570 1.301664 8.877458 23 C 9.190189 7.256636 7.183301 2.307281 7.767151 24 C 9.293496 7.566185 7.257041 1.377053 6.865390 25 C 10.618742 8.979335 8.586964 2.459685 5.389610 26 C 11.799525 10.040442 9.745694 3.737181 4.831680 27 C 13.031815 11.342226 10.983291 4.876907 3.509229 28 C 13.201971 11.689298 11.194509 5.074799 2.595171 29 C 12.166699 10.801094 10.209814 4.230077 3.509819 30 C 10.841223 9.427660 8.869368 2.846581 4.832466 31 C 14.559380 13.095141 12.565325 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147444 33 H 2.151080 3.228110 2.128638 7.336151 14.520382 34 H 5.849510 4.196445 4.458595 4.075292 11.137821 35 H 7.394009 6.894900 6.575825 5.477501 10.799631 36 H 6.018216 4.873853 4.030770 2.576110 9.735311 37 H 10.051898 8.035401 8.076357 3.350222 7.729817 38 H 11.846280 9.955932 9.788959 4.091118 5.632961 39 H 13.943050 12.180168 11.882052 5.839029 3.491918 40 H 12.479747 11.274125 10.588538 4.862925 3.493085 41 H 10.062850 8.801998 8.150202 2.480902 5.648367 42 H 3.934185 3.308009 2.069213 4.966784 12.171084 43 H 4.155936 2.792362 2.085199 5.148984 12.511089 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054582 3.612708 1.517837 0.000000 15 C 4.646112 4.114588 2.695600 1.577171 0.000000 16 C 5.023508 5.028183 3.891137 2.589680 1.476576 17 C 5.729981 5.714276 4.985019 3.826621 2.448591 18 C 6.294986 5.848153 5.306485 4.375992 2.812398 19 C 5.793010 4.945969 4.520628 3.905255 2.441832 20 C 4.866042 3.897341 3.187855 2.689581 1.467407 21 C 5.470626 4.786116 2.599128 1.467242 1.586395 22 C 6.606543 6.172162 3.887693 2.619524 2.679758 23 C 8.505421 8.404805 6.089220 4.792682 4.887778 24 C 8.791908 8.376169 6.050648 4.834763 4.713237 25 C 10.189391 9.647162 7.336221 6.189877 5.938312 26 C 11.280066 10.865388 8.500006 7.333256 7.179533 27 C 12.569754 12.058158 9.710943 8.584687 8.345130 28 C 12.873100 12.166512 9.906597 8.852501 8.463538 29 C 11.938605 11.099669 8.935334 7.939740 7.448314 30 C 10.575427 9.796390 7.606650 6.570276 6.119177 31 C 14.268196 13.502967 11.268631 10.247577 9.817575 32 H 1.080240 3.137376 4.463146 4.870844 5.412790 33 H 3.151286 1.079551 2.875823 4.062033 4.425327 34 H 5.110863 5.455489 4.160086 2.758308 2.217691 35 H 7.347061 6.895398 6.352689 5.385863 3.812644 36 H 5.942569 4.881513 2.756787 2.175435 2.211869 37 H 9.280283 9.329272 7.031053 5.733538 5.866027 38 H 11.216820 10.978814 8.584270 7.387191 7.378836 39 H 13.423967 12.994245 10.615638 9.476131 9.294972 40 H 12.359806 11.379309 9.330349 8.420094 7.827107 41 H 9.896452 8.990622 6.912689 5.949634 5.389564 42 H 4.146554 2.666688 1.086079 2.177712 2.915328 43 H 3.904359 3.175867 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639111 3.741088 4.073768 3.658351 2.644543 22 C 3.098232 4.146135 4.664299 4.598899 3.857677 23 C 4.748979 5.607435 6.339024 6.638830 6.124102 24 C 4.809743 5.543442 5.970010 6.148272 5.720230 25 C 6.041442 6.588721 6.822906 7.024687 6.759722 26 C 7.159066 7.707311 8.050797 8.348219 8.088513 27 C 8.344824 8.780592 8.989535 9.289118 9.132420 28 C 8.572128 8.888379 8.870296 9.091308 9.043669 29 C 7.673761 7.948183 7.781317 7.900347 7.884811 30 C 6.367195 6.747393 6.681041 6.777032 6.655205 31 C 9.927082 10.166331 10.062686 10.287577 10.315190 32 H 5.548463 6.176956 6.868111 6.524754 5.706278 33 H 5.513180 6.114090 6.002633 4.920016 3.921011 34 H 1.082050 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477918 4.394924 4.392594 3.714908 2.709145 37 H 5.579776 6.383576 7.202155 7.607328 7.135660 38 H 7.262924 7.902145 8.425135 8.775520 8.434711 39 H 9.230568 9.676641 9.956420 10.306263 10.140982 40 H 8.130946 8.300609 7.946798 7.990648 8.072727 41 H 5.774417 6.114048 5.892823 5.864509 5.764104 42 H 4.309027 5.251015 5.278468 4.281194 2.974662 43 H 4.676384 5.872927 6.294066 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093770 4.721084 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492808 5.521958 4.950447 3.765419 2.422056 30 C 5.133143 4.137121 3.768400 2.486305 1.400057 31 C 8.829807 7.727400 6.620240 5.705447 4.229659 32 H 6.295731 7.319565 9.048613 9.454142 10.879506 33 H 5.003231 6.456389 8.792686 8.603415 9.779697 34 H 2.953769 3.063582 4.300269 4.664183 5.988421 35 H 4.922222 5.323815 6.752775 6.298405 6.962119 36 H 1.085130 2.130201 4.480235 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288248 4.840335 2.737476 2.738094 2.162735 39 H 8.220312 6.865143 5.070786 4.653168 3.404471 40 H 6.953875 6.157737 5.889766 4.632817 3.404746 41 H 4.484846 3.744491 4.035268 2.679132 2.147664 42 H 2.758843 4.154228 6.486012 6.219163 7.372835 43 H 3.082746 4.119793 6.095440 6.159429 7.451207 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913056 13.228268 13.598813 12.713561 11.341173 33 H 11.051030 12.175641 12.169947 11.034683 9.786585 34 H 6.961539 8.220308 8.621814 7.868382 6.543130 35 H 8.143654 8.961563 8.749746 7.670088 6.702763 36 H 6.254988 7.325198 7.327629 6.258552 4.970894 37 H 2.922600 4.252580 5.282387 5.303576 4.304195 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613335 9.735867 9.783596 8.717150 7.449098 43 H 8.517899 9.746558 10.031511 9.150132 7.832280 31 32 33 34 35 31 C 0.000000 32 H 15.006326 0.000000 33 H 13.458699 4.166948 0.000000 34 H 10.008277 5.504262 6.080780 0.000000 35 H 9.851715 7.882531 6.997048 4.191178 0.000000 36 H 8.645752 6.865467 4.864496 3.963295 5.177157 37 H 6.622018 9.745329 9.771027 5.005284 7.556363 38 H 4.582952 11.781797 11.257484 6.905990 8.587820 39 H 2.675669 14.045802 13.147913 9.025627 9.915778 40 H 2.676301 13.175500 11.220921 8.449557 7.757404 41 H 4.595917 10.706303 8.914810 6.106076 5.944839 42 H 11.092421 5.195672 2.573301 4.785175 6.271876 43 H 11.396425 4.810913 3.530602 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591382 2.279767 0.000000 39 H 8.313971 4.705980 2.453819 0.000000 40 H 6.590349 6.321167 4.956552 4.303159 0.000000 41 H 4.194420 4.776259 4.296245 4.955347 2.475365 42 H 2.491820 7.491426 8.824363 10.690014 8.997332 43 H 3.227433 6.971387 8.518672 10.596881 9.608793 41 42 43 41 H 0.000000 42 H 6.657364 0.000000 43 H 7.234761 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258421 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8528527192 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8187053092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3271 1784. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001303 -0.000000211 -0.000000152 2 9 -0.000000223 -0.000001667 -0.000000006 3 9 -0.000001353 0.000001075 0.000000231 4 8 0.000001047 0.000000586 -0.000000092 5 1 0.000001229 0.000000845 -0.000000075 6 7 -0.000000068 0.000002027 0.000000020 7 7 0.000001261 0.000001342 -0.000000090 8 7 0.000000121 0.000001829 -0.000000020 9 7 0.000000145 -0.000000128 0.000000027 10 7 -0.000001031 -0.000001889 0.000000173 11 6 0.000000509 0.000001648 -0.000000134 12 6 -0.000000130 0.000002092 0.000000118 13 6 0.000000277 0.000001696 -0.000000141 14 6 0.000000529 0.000000936 -0.000000052 15 6 -0.000000383 0.000000374 -0.000000137 16 6 0.000000108 -0.000000544 0.000000085 17 6 -0.000000587 -0.000000925 0.000000085 18 6 -0.000001414 -0.000001109 0.000000054 19 6 -0.000001258 0.000000067 0.000000108 20 6 -0.000000852 0.000000296 0.000000145 21 6 -0.000000071 0.000000550 0.000000074 22 6 0.000000440 0.000000002 -0.000000056 23 6 0.000001187 -0.000000754 -0.000000120 24 6 0.000000462 -0.000000587 -0.000000040 25 6 0.000000178 -0.000000867 -0.000000044 26 6 0.000000566 -0.000001243 0.000000014 27 6 0.000000302 -0.000001388 -0.000000020 28 6 -0.000000469 -0.000001344 0.000000162 29 6 -0.000000906 -0.000001190 0.000000199 30 6 -0.000000553 -0.000000725 0.000000102 31 6 -0.000000658 -0.000001919 -0.000000238 32 1 0.000001058 0.000001429 -0.000000113 33 1 -0.000000724 0.000002421 0.000000047 34 1 0.000000598 -0.000000608 -0.000000035 35 1 -0.000001685 -0.000001302 0.000000095 36 1 -0.000000433 0.000000919 0.000000003 37 1 0.000001639 -0.000001047 -0.000000154 38 1 0.000001195 -0.000001284 -0.000000133 39 1 0.000000662 -0.000001769 -0.000000101 40 1 -0.000001454 -0.000001043 0.000000137 41 1 -0.000000909 -0.000000542 0.000000098 42 1 -0.000000318 0.000001904 0.000000026 43 1 0.000000663 0.000002044 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000091 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= 1.23D-11 DEPred=-7.16D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.13779001D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11537 0.88463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00001 -0.00000 2.98042 R22 2.77269 0.00000 -0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 -0.00000 0.00000 0.00000 2.79033 R24 2.77300 -0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000043 0.000004 NO Predicted change in Energy=-5.516966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726233 5.241571 7.313076 2 9 0 -1.081863 8.017182 3.886829 3 9 0 3.941645 9.708347 4.064304 4 8 0 3.113912 5.632918 4.849584 5 1 0 3.282484 5.418425 3.910390 6 7 0 5.207475 7.486100 0.927571 7 7 0 4.350370 6.048708 2.434534 8 7 0 4.957714 7.084145 3.062223 9 7 0 2.066869 7.504843 8.473767 10 7 0 -0.539455 9.410680 15.374397 11 6 0 4.524252 6.338769 1.157629 12 6 0 5.457675 7.928341 2.149269 13 6 0 4.960708 7.154527 4.513456 14 6 0 3.562369 6.916849 5.053810 15 6 0 2.449999 8.030570 4.955208 16 6 0 1.092093 7.559611 4.616731 17 6 0 0.152588 8.435570 4.211251 18 6 0 0.395049 9.854192 4.354240 19 6 0 1.684722 10.264439 4.333339 20 6 0 2.693050 9.394715 4.472176 21 6 0 3.118942 7.538280 6.306805 22 6 0 2.337669 6.872037 7.368980 23 6 0 1.066139 5.465783 8.879128 24 6 0 1.345592 6.720384 9.345924 25 6 0 0.942362 7.281874 10.649960 26 6 0 0.409104 6.470527 11.659445 27 6 0 0.024247 7.012887 12.874894 28 6 0 0.175047 8.386304 13.099523 29 6 0 0.713321 9.206745 12.102122 30 6 0 1.092569 8.653105 10.889389 31 6 0 -0.220014 8.952806 14.357640 32 1 0 4.145268 5.699401 0.373729 33 1 0 5.983103 8.833393 2.414295 34 1 0 0.855988 6.507972 4.712347 35 1 0 -0.443587 10.491714 4.629361 36 1 0 3.764649 8.310646 6.711800 37 1 0 0.507919 4.673850 9.356457 38 1 0 0.300658 5.402579 11.506635 39 1 0 -0.386342 6.377464 13.651128 40 1 0 0.830768 10.269912 12.278295 41 1 0 1.509786 9.282265 10.112443 42 1 0 5.360172 8.120811 4.807214 43 1 0 5.603750 6.364756 4.909700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227675 0.000000 3 F 5.951021 5.303506 0.000000 4 O 2.854400 4.920990 4.232130 0.000000 5 H 3.745860 5.079529 4.342996 0.978013 0.000000 6 N 7.611283 6.971013 4.047197 4.816583 4.108294 7 N 5.598012 5.957617 4.026930 2.744845 1.927637 8 N 5.648654 6.166605 2.987138 2.949631 2.510060 9 N 2.566249 5.587218 5.273858 4.211307 5.162874 10 N 9.354128 11.584484 12.169103 11.763940 12.726696 11 C 6.849984 6.457099 4.488011 4.014700 3.157010 12 C 6.914282 6.767021 3.022272 4.248988 3.759346 13 C 4.686054 6.135919 2.786076 2.416389 2.488810 14 C 3.358903 4.913397 2.985872 1.375246 1.905524 15 C 3.723156 3.689941 2.415296 2.490115 2.933935 16 C 3.611885 2.338421 3.611398 2.802520 3.143471 17 C 4.722214 1.343193 3.999814 4.126957 4.357744 18 C 5.639417 2.402987 3.561416 5.045467 5.311338 19 C 5.840356 3.592148 2.339940 4.874431 5.120115 20 C 5.123871 4.060812 1.350450 3.804035 4.058807 21 C 2.868291 4.871591 3.227203 2.398734 3.203645 22 C 1.742239 5.012977 4.640935 2.912959 3.868787 23 C 1.714210 6.003882 7.032099 4.523112 5.440845 24 C 2.542488 6.113586 6.600221 4.952435 5.915376 25 C 3.988996 7.097754 7.632453 6.409294 7.373631 26 C 4.704900 8.064037 8.980451 7.375079 8.331332 27 C 6.080142 9.111388 10.011893 8.709532 9.670613 28 C 6.765980 9.305364 9.877764 9.180390 10.144192 29 C 6.299488 8.492866 8.676416 8.434120 9.383839 30 C 4.982981 7.359918 7.470780 7.048872 7.997831 31 C 8.196769 10.547799 11.128478 10.608480 11.571706 32 H 7.363143 6.710952 5.452839 4.593625 3.651206 33 H 7.417559 7.262802 2.766879 4.940236 4.603656 34 H 3.020743 2.591228 4.492620 2.425443 2.778152 35 H 6.282869 2.661214 4.490347 6.025960 6.335518 36 H 3.733080 5.617407 2.999022 3.325888 4.055283 37 H 2.445813 6.604703 8.071153 5.293668 6.157293 38 H 4.432169 8.173675 9.337275 7.230752 8.160544 39 H 6.776735 9.925420 11.033288 9.501227 10.452848 40 H 7.123164 8.896609 8.801281 9.049873 9.978461 41 H 4.920418 6.861148 6.532646 6.602169 7.519121 42 H 5.270187 6.508276 2.254862 3.352177 3.524765 43 H 4.698180 6.962342 3.828432 2.595861 2.698600 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173667 6.618689 6.149697 0.000000 10 N 15.666589 14.235635 13.682882 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805404 15.401113 12 C 1.323149 2.200119 1.340192 7.188616 14.596812 13 C 3.609627 2.432543 1.452941 4.917427 12.381522 14 C 4.478423 2.869708 2.437498 3.778672 11.382384 15 C 4.911413 3.727329 3.281423 3.578189 10.927079 16 C 5.527357 4.202521 4.193517 3.978682 11.037019 17 C 6.102125 5.145407 5.122094 4.764427 11.227003 18 C 6.364697 5.814769 5.491846 5.028412 11.068598 19 C 5.632780 5.336996 4.737349 4.990446 11.295169 20 C 4.746511 4.253758 3.529221 4.469503 11.371358 21 C 5.770689 4.327785 3.756944 2.409087 9.955450 22 C 7.078461 5.392365 5.045570 1.301664 8.877458 23 C 9.190191 7.256636 7.183303 2.307281 7.767153 24 C 9.293499 7.566184 7.257040 1.377053 6.865391 25 C 10.618745 8.979335 8.586961 2.459685 5.389610 26 C 11.799529 10.040443 9.745697 3.737184 4.831680 27 C 13.031819 11.342226 10.983291 4.876909 3.509229 28 C 13.201974 11.689297 11.194503 5.074799 2.595171 29 C 12.166701 10.801091 10.209802 4.230073 3.509819 30 C 10.841225 9.427657 8.869357 2.846576 4.832466 31 C 14.559383 13.095139 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147454 33 H 2.151080 3.228111 2.128638 7.336152 14.520374 34 H 5.849504 4.196434 4.458591 4.075323 11.137876 35 H 7.394016 6.894896 6.575827 5.477522 10.799705 36 H 6.018216 4.873852 4.030771 2.576102 9.735296 37 H 10.051900 8.035402 8.076359 3.350222 7.729823 38 H 11.846286 9.955936 9.788969 4.091125 5.632961 39 H 13.943055 12.180169 11.882055 5.839032 3.491919 40 H 12.479748 11.274120 10.588520 4.862920 3.493085 41 H 10.062852 8.801994 8.150186 2.480893 5.648367 42 H 3.934184 3.308009 2.069213 4.966776 12.171061 43 H 4.155936 2.792364 2.085199 5.148971 12.511056 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612709 1.517837 0.000000 15 C 4.646108 4.114591 2.695599 1.577169 0.000000 16 C 5.023501 5.028185 3.891137 2.589681 1.476577 17 C 5.729977 5.714281 4.985020 3.826621 2.448591 18 C 6.294985 5.848161 5.306486 4.375991 2.812398 19 C 5.793008 4.945977 4.520628 3.905252 2.441831 20 C 4.866038 3.897345 3.187855 2.689579 1.467408 21 C 5.470625 4.786118 2.599129 1.467242 1.586395 22 C 6.606543 6.172164 3.887693 2.619525 2.679760 23 C 8.505422 8.404808 6.089222 4.792683 4.887776 24 C 8.791910 8.376171 6.050644 4.834763 4.713246 25 C 10.189393 9.647162 7.336213 6.189877 5.938327 26 C 11.280069 10.865393 8.500008 7.333260 7.179540 27 C 12.569756 12.058160 9.710940 8.584688 8.345141 28 C 12.873104 12.166509 9.906582 8.852499 8.463559 29 C 11.938609 11.099662 8.935309 7.939735 7.448343 30 C 10.575431 9.796383 7.606626 6.570271 6.119205 31 C 14.268201 13.502963 11.268614 10.247575 9.817598 32 H 1.080240 3.137377 4.463146 4.870843 5.412784 33 H 3.151286 1.079552 2.875823 4.062036 4.425334 34 H 5.110852 5.455487 4.160086 2.758309 2.217691 35 H 7.347061 6.895407 6.352689 5.385861 3.812643 36 H 5.942568 4.881515 2.756789 2.175435 2.211869 37 H 9.280284 9.329275 7.031056 5.733539 5.866024 38 H 11.216823 10.978825 8.584285 7.387199 7.378835 39 H 13.423969 12.994250 10.615641 9.476135 9.294979 40 H 12.359811 11.379297 9.330314 8.420086 7.827143 41 H 9.896457 8.990611 6.912654 5.949626 5.389603 42 H 4.146554 2.666688 1.086080 2.177712 2.915330 43 H 3.904361 3.175865 1.092818 2.119626 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783454 2.388954 1.353513 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639114 3.741087 4.073764 3.658346 2.644542 22 C 3.098240 4.146139 4.664298 4.598896 3.857678 23 C 4.748981 5.607432 6.339015 6.638821 6.124099 24 C 4.809763 5.543463 5.970024 6.148280 5.720237 25 C 6.041474 6.588758 6.822936 7.024706 6.759736 26 C 7.159078 7.707321 8.050802 8.348222 8.088519 27 C 8.344845 8.780615 8.989552 9.289130 9.132431 28 C 8.572173 8.888437 8.870347 9.091342 9.043691 29 C 7.673824 7.948268 7.781398 7.900400 7.884842 30 C 6.367257 6.747474 6.681116 6.777082 6.655235 31 C 9.927131 10.166395 10.062744 10.287615 10.315214 32 H 5.548453 6.176949 6.868107 6.524750 5.706272 33 H 5.513186 6.114100 6.002646 4.920030 3.921020 34 H 1.082050 2.112227 3.396747 3.865422 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477919 4.394922 4.392588 3.714900 2.709142 37 H 5.579773 6.383568 7.202142 7.607317 7.135655 38 H 7.262914 7.902125 8.425112 8.775505 8.434708 39 H 9.230578 9.676648 9.956421 10.306264 10.140988 40 H 8.131026 8.300719 7.946906 7.990719 8.072767 41 H 5.774500 6.114159 5.892931 5.864581 5.764146 42 H 4.309029 5.251017 5.278470 4.281195 2.974663 43 H 4.676384 5.872928 6.294067 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721087 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950451 3.765419 2.422056 30 C 5.133137 4.137119 3.768404 2.486305 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295730 7.319564 9.048614 9.454145 10.879511 33 H 5.003236 6.456393 8.792690 8.603417 9.779696 34 H 2.953775 3.063596 4.300277 4.664211 5.988458 35 H 4.922215 5.323811 6.752761 6.298417 6.962151 36 H 1.085130 2.130200 4.480236 3.913997 4.953058 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288257 4.840341 2.737471 2.738096 2.162736 39 H 8.220316 6.865146 5.070784 4.653168 3.404471 40 H 6.953865 6.157733 5.889770 4.632817 3.404746 41 H 4.484835 3.744486 4.035273 2.679132 2.147664 42 H 2.758845 4.154227 6.486014 6.219158 7.372824 43 H 3.082748 4.119791 6.095443 6.159421 7.451190 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913058 13.228272 13.598821 12.713572 11.341183 33 H 11.051036 12.175645 12.169942 11.034671 9.786574 34 H 6.961557 8.220334 8.621863 7.868449 6.543195 35 H 8.143655 8.961580 8.749806 7.670185 6.702851 36 H 6.254991 7.325197 7.327617 6.258527 4.970868 37 H 2.922596 4.252579 5.282392 5.303584 4.304203 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735864 9.783577 8.717118 7.449068 43 H 8.517899 9.746550 10.031484 9.150089 7.832239 31 32 33 34 35 31 C 0.000000 32 H 15.006335 0.000000 33 H 13.458692 4.166948 0.000000 34 H 10.008330 5.504248 6.080783 0.000000 35 H 9.851784 7.882529 6.997063 4.191179 0.000000 36 H 8.645738 6.865465 4.864499 3.963300 5.177148 37 H 6.622023 9.745330 9.771031 5.005288 7.556344 38 H 4.582951 11.781796 11.257499 6.905985 8.587787 39 H 2.675670 14.045803 13.147921 9.025642 9.915776 40 H 2.676301 13.175514 11.220901 8.449638 7.757536 41 H 4.595917 10.706317 8.914792 6.106160 5.944966 42 H 11.092399 5.195672 2.573301 4.785176 6.271876 43 H 11.396394 4.810915 3.530598 4.754020 7.326709 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591397 2.279752 0.000000 39 H 8.313976 4.705976 2.453818 0.000000 40 H 6.590315 6.321177 4.956552 4.303159 0.000000 41 H 4.194380 4.776269 4.296246 4.955347 2.475364 42 H 2.491822 7.491429 8.824381 10.690018 8.997287 43 H 3.227436 6.971392 8.518692 10.596883 9.608735 41 42 43 41 H 0.000000 42 H 6.657319 0.000000 43 H 7.234703 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258410 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8521363756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8179889839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000013 -0.000019 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2113 372. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1799 1307. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001271 -0.000000316 -0.000000147 2 9 -0.000000091 -0.000001625 0.000000049 3 9 -0.000001155 0.000001109 0.000000117 4 8 0.000001147 0.000000756 -0.000000168 5 1 0.000001241 0.000000816 -0.000000060 6 7 0.000000092 0.000002008 0.000000092 7 7 0.000001073 0.000001359 -0.000000157 8 7 0.000000204 0.000001849 0.000000086 9 7 0.000000029 -0.000000087 0.000000046 10 7 -0.000001051 -0.000001893 0.000000148 11 6 0.000000495 0.000001632 -0.000000088 12 6 -0.000000182 0.000002124 -0.000000123 13 6 0.000000280 0.000001779 -0.000000090 14 6 0.000000173 0.000000400 -0.000000005 15 6 -0.000000004 0.000000668 -0.000000081 16 6 -0.000000016 -0.000000537 0.000000068 17 6 -0.000000766 -0.000000998 0.000000009 18 6 -0.000001144 -0.000000891 0.000000094 19 6 -0.000001442 -0.000000155 0.000000106 20 6 -0.000001245 0.000000380 0.000000177 21 6 0.000000177 0.000000634 -0.000000091 22 6 0.000000385 0.000000016 0.000000021 23 6 0.000001292 -0.000000732 -0.000000121 24 6 0.000000432 -0.000000605 -0.000000044 25 6 0.000000179 -0.000000869 -0.000000045 26 6 0.000000651 -0.000001243 -0.000000057 27 6 0.000000320 -0.000001483 0.000000034 28 6 -0.000000462 -0.000001402 0.000000071 29 6 -0.000000900 -0.000001081 0.000000059 30 6 -0.000000604 -0.000000779 0.000000089 31 6 -0.000000687 -0.000001854 -0.000000045 32 1 0.000001053 0.000001445 -0.000000090 33 1 -0.000000716 0.000002383 0.000000088 34 1 0.000000606 -0.000000666 -0.000000037 35 1 -0.000001672 -0.000001358 0.000000139 36 1 -0.000000426 0.000000884 0.000000070 37 1 0.000001637 -0.000001018 -0.000000154 38 1 0.000001261 -0.000001276 -0.000000100 39 1 0.000000712 -0.000001768 -0.000000066 40 1 -0.000001529 -0.000001031 0.000000134 41 1 -0.000000972 -0.000000537 0.000000088 42 1 -0.000000325 0.000001922 0.000000028 43 1 0.000000676 0.000002040 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000892 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 0.000000047 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 5.91D-12 DEPred=-5.52D-11 R=-1.07D-01 Trust test=-1.07D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.68473130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76236 0.23764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00001 0.00001 2.98042 R22 2.77269 0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79033 0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 -0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 -0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.354312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726245 5.241564 7.313082 2 9 0 -1.081847 8.017198 3.886825 3 9 0 3.941672 9.708347 4.064343 4 8 0 3.113909 5.632917 4.849582 5 1 0 3.282485 5.418423 3.910388 6 7 0 5.207429 7.486112 0.927565 7 7 0 4.350372 6.048695 2.434532 8 7 0 4.957706 7.084141 3.062219 9 7 0 2.066877 7.504837 8.473771 10 7 0 -0.539480 9.410686 15.374385 11 6 0 4.524229 6.338768 1.157626 12 6 0 5.457640 7.928351 2.149262 13 6 0 4.960712 7.154516 4.513451 14 6 0 3.562374 6.916843 5.053814 15 6 0 2.450009 8.030574 4.955219 16 6 0 1.092102 7.559621 4.616744 17 6 0 0.152604 8.435583 4.211251 18 6 0 0.395071 9.854203 4.354229 19 6 0 1.684747 10.264448 4.333339 20 6 0 2.693068 9.394718 4.472192 21 6 0 3.118956 7.538272 6.306811 22 6 0 2.337681 6.872030 7.368986 23 6 0 1.066148 5.465777 8.879133 24 6 0 1.345599 6.720379 9.345927 25 6 0 0.942363 7.281872 10.649961 26 6 0 0.409121 6.470522 11.659453 27 6 0 0.024258 7.012884 12.874898 28 6 0 0.175036 8.386305 13.099518 29 6 0 0.713293 9.206748 12.102110 30 6 0 1.092548 8.653106 10.889380 31 6 0 -0.220033 8.952808 14.357632 32 1 0 4.145245 5.699397 0.373728 33 1 0 5.983054 8.833410 2.414286 34 1 0 0.855991 6.507984 4.712367 35 1 0 -0.443566 10.491731 4.629332 36 1 0 3.764668 8.310632 6.711807 37 1 0 0.507926 4.673846 9.356461 38 1 0 0.300696 5.402571 11.506650 39 1 0 -0.386318 6.377459 13.651138 40 1 0 0.830722 10.269919 12.278275 41 1 0 1.509752 9.282268 10.112429 42 1 0 5.360183 8.120796 4.807212 43 1 0 5.603752 6.364739 4.909687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227692 0.000000 3 F 5.951014 5.303512 0.000000 4 O 2.854400 4.920982 4.232130 0.000000 5 H 3.745862 5.079525 4.343003 0.978013 0.000000 6 N 7.611272 6.970959 4.047203 4.816573 4.108282 7 N 5.598014 5.957614 4.026956 2.744846 1.927636 8 N 5.648652 6.166585 2.987146 2.949628 2.510054 9 N 2.566249 5.587222 5.273837 4.211307 5.162876 10 N 9.354127 11.584473 12.169075 11.763940 12.726696 11 C 6.849979 6.457069 4.488034 4.014694 3.157002 12 C 6.914273 6.766972 3.022265 4.248979 3.759335 13 C 4.686053 6.135911 2.786071 2.416388 2.488805 14 C 3.358902 4.913394 2.985869 1.375245 1.905523 15 C 3.723161 3.689940 2.415293 2.490117 2.933942 16 C 3.611892 2.338421 3.611402 2.802518 3.143476 17 C 4.722231 1.343193 3.999819 4.126952 4.357743 18 C 5.639439 2.402986 3.561416 5.045464 5.311336 19 C 5.840373 3.592151 2.339939 4.874433 5.120118 20 C 5.123875 4.060812 1.350450 3.804035 4.058812 21 C 2.868290 4.871596 3.227189 2.398733 3.203645 22 C 1.742240 5.012986 4.640921 2.912959 3.868789 23 C 1.714210 6.003896 7.032086 4.523112 5.440847 24 C 2.542488 6.113594 6.600202 4.952435 5.915378 25 C 3.988996 7.097756 7.632431 6.409295 7.373632 26 C 4.704901 8.064052 8.980429 7.375080 8.331334 27 C 6.080143 9.111398 10.011870 8.709532 9.670614 28 C 6.765980 9.305359 9.877738 9.180390 10.144193 29 C 6.299487 8.492847 8.676388 8.434120 9.383839 30 C 4.982981 7.359901 7.470754 7.048872 7.997832 31 C 8.196768 10.547791 11.128450 10.608481 11.571707 32 H 7.363138 6.710927 5.452868 4.593619 3.651200 33 H 7.417546 7.262741 2.766848 4.940225 4.603644 34 H 3.020742 2.591228 4.492626 2.425441 2.778163 35 H 6.282901 2.661209 4.490347 6.025962 6.335518 36 H 3.733079 5.617414 2.999000 3.325888 4.055283 37 H 2.445814 6.604718 8.071142 5.293668 6.157295 38 H 4.432169 8.173704 9.337256 7.230753 8.160546 39 H 6.776735 9.925438 11.033265 9.501228 10.452850 40 H 7.123163 8.896578 8.801253 9.049874 9.978461 41 H 4.920417 6.861117 6.532619 6.602170 7.519121 42 H 5.270186 6.508271 2.254849 3.352176 3.524760 43 H 4.698179 6.962335 3.828424 2.595862 2.698591 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173655 6.618694 6.149697 0.000000 10 N 15.666575 14.235640 13.682884 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401106 12 C 1.323149 2.200119 1.340192 7.188606 14.596803 13 C 3.609627 2.432542 1.452941 4.917432 12.381531 14 C 4.478415 2.869714 2.437497 3.778671 11.382384 15 C 4.911395 3.727343 3.281422 3.578183 10.927066 16 C 5.527328 4.202531 4.193510 3.978674 11.037000 17 C 6.102077 5.145408 5.122077 4.764432 11.226993 18 C 6.364642 5.814768 5.491828 5.028427 11.068601 19 C 5.632738 5.337003 4.737337 4.990456 11.295167 20 C 4.746490 4.253773 3.529218 4.469496 11.371343 21 C 5.770679 4.327791 3.756943 2.409087 9.955450 22 C 7.078450 5.392369 5.045569 1.301664 8.877457 23 C 9.190179 7.256639 7.183301 2.307281 7.767152 24 C 9.293487 7.566188 7.257040 1.377053 6.865390 25 C 10.618733 8.979339 8.586962 2.459685 5.389610 26 C 11.799517 10.040446 9.745696 3.737182 4.831680 27 C 13.031806 11.342230 10.983290 4.876908 3.509229 28 C 13.201960 11.689302 11.194505 5.074799 2.595171 29 C 12.166688 10.801097 10.209806 4.230075 3.509818 30 C 10.841212 9.427663 8.869360 2.846578 4.832465 31 C 14.559369 13.095144 12.565319 6.476604 1.159951 32 H 2.151121 2.100237 3.131388 8.555111 16.147447 33 H 2.151080 3.228111 2.128638 7.336137 14.520361 34 H 5.849485 4.196449 4.458589 4.075306 11.137848 35 H 7.393955 6.894894 6.575808 5.477551 10.799724 36 H 6.018209 4.873858 4.030771 2.576105 9.735301 37 H 10.051888 8.035403 8.076357 3.350222 7.729821 38 H 11.846274 9.955937 9.788965 4.091122 5.632962 39 H 13.943042 12.180172 11.882054 5.839031 3.491919 40 H 12.479735 11.274128 10.588526 4.862922 3.493083 41 H 10.062838 8.802001 8.150191 2.480897 5.648366 42 H 3.934185 3.308010 2.069213 4.966782 12.171072 43 H 4.155941 2.792354 2.085199 5.148980 12.511075 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481024 2.536760 0.000000 14 C 4.054579 3.612700 1.517837 0.000000 15 C 4.646107 4.114570 2.695601 1.577173 0.000000 16 C 5.023492 5.028156 3.891134 2.589680 1.476575 17 C 5.729953 5.714236 4.985014 3.826620 2.448590 18 C 6.294958 5.848110 5.306481 4.375993 2.812398 19 C 5.792994 4.945934 4.520627 3.905257 2.441835 20 C 4.866038 3.897319 3.187855 2.689581 1.467407 21 C 5.470623 4.786107 2.599130 1.467241 1.586396 22 C 6.606539 6.172154 3.887695 2.619524 2.679760 23 C 8.505416 8.404798 6.089224 4.792682 4.887776 24 C 8.791905 8.376161 6.050648 4.834762 4.713242 25 C 10.189388 9.647152 7.336218 6.189876 5.938319 26 C 11.280063 10.865382 8.500010 7.333258 7.179536 27 C 12.569751 12.058151 9.710944 8.584687 8.345135 28 C 12.873099 12.166501 9.906591 8.852499 8.463548 29 C 11.938604 11.099653 8.935321 7.939736 7.448329 30 C 10.575426 9.796375 7.606637 6.570273 6.119192 31 C 14.268195 13.502954 11.268623 10.247575 9.817586 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151287 1.079551 2.875824 4.062023 4.425302 34 H 5.110850 5.455467 4.160085 2.758308 2.217690 35 H 7.347029 6.895353 6.352689 5.385868 3.812647 36 H 5.942567 4.881507 2.756790 2.175434 2.211868 37 H 9.280277 9.329265 7.031058 5.733538 5.866024 38 H 11.216817 10.978814 8.584282 7.387196 7.378834 39 H 13.423964 12.994240 10.615643 9.476133 9.294974 40 H 12.359805 11.379290 9.330330 8.420089 7.827126 41 H 9.896452 8.990603 6.912670 5.949629 5.389585 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904358 3.175875 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741094 4.073777 3.658358 2.644542 22 C 3.098239 4.146149 4.664316 4.598911 3.857677 23 C 4.748981 5.607444 6.339036 6.638837 6.124098 24 C 4.809757 5.543470 5.970042 6.148291 5.720232 25 C 6.041463 6.588760 6.822950 7.024714 6.759728 26 C 7.159075 7.707333 8.050825 8.348236 8.088514 27 C 8.344839 8.780623 8.989572 9.289141 9.132423 28 C 8.572157 8.888432 8.870355 9.091344 9.043679 29 C 7.673801 7.948253 7.781395 7.900396 7.884826 30 C 6.367235 6.747460 6.681115 6.777079 6.655220 31 C 9.927113 10.166387 10.062749 10.287616 10.315200 32 H 5.548450 6.176931 6.868086 6.524742 5.706279 33 H 5.513146 6.114041 6.002579 4.919967 3.920976 34 H 1.082050 2.112228 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326650 36 H 3.477919 4.394929 4.392604 3.714913 2.709141 37 H 5.579774 6.383581 7.202163 7.607332 7.135654 38 H 7.262919 7.902148 8.425144 8.775525 8.434707 39 H 9.230575 9.676662 9.956447 10.306279 10.140982 40 H 8.130997 8.300694 7.946894 7.990707 8.072747 41 H 5.774470 6.114133 5.892918 5.864570 5.764126 42 H 4.309026 5.251013 5.278468 4.281195 2.974663 43 H 4.676382 5.872923 6.294064 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492804 5.521956 4.950449 3.765419 2.422056 30 C 5.133139 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705447 4.229659 32 H 6.295729 7.319562 9.048609 9.454140 10.879505 33 H 5.003219 6.456378 8.792677 8.603403 9.779682 34 H 2.953770 3.063586 4.300267 4.664194 5.988437 35 H 4.922237 5.323840 6.752796 6.298450 6.962181 36 H 1.085130 2.130200 4.480236 3.913999 4.953061 37 H 4.931813 3.482826 1.080097 2.211358 2.943413 38 H 6.288253 4.840339 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953869 6.157734 5.889768 4.632817 3.404746 41 H 4.484839 3.744488 4.035271 2.679132 2.147664 42 H 2.758846 4.154229 6.486016 6.219163 7.372831 43 H 3.082750 4.119796 6.095448 6.159429 7.451203 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228266 13.598814 12.713565 11.341176 33 H 11.051022 12.175631 12.169929 11.034659 9.786561 34 H 6.961544 8.220317 8.621838 7.868417 6.543164 35 H 8.143697 8.961618 8.749830 7.670196 6.702864 36 H 6.254990 7.325197 7.327622 6.258536 4.970878 37 H 2.922598 4.252580 5.282390 5.303580 4.304200 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735868 9.783588 8.717133 7.449082 43 H 8.517905 9.746560 10.031501 9.150111 7.832261 31 32 33 34 35 31 C 0.000000 32 H 15.006328 0.000000 33 H 13.458680 4.166949 0.000000 34 H 10.008303 5.504252 6.080754 0.000000 35 H 9.851805 7.882501 6.996993 4.191179 0.000000 36 H 8.645743 6.865466 4.864486 3.963295 5.177174 37 H 6.622020 9.745323 9.771019 5.005279 7.556380 38 H 4.582951 11.781791 11.257484 6.905981 8.587839 39 H 2.675669 14.045798 13.147907 9.025630 9.915820 40 H 2.676301 13.175507 11.220890 8.449601 7.757535 41 H 4.595917 10.706310 8.914780 6.106122 5.944964 42 H 11.092411 5.195673 2.573302 4.785175 6.271880 43 H 11.396413 4.810909 3.530614 4.754019 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591392 2.279758 0.000000 39 H 8.313974 4.705978 2.453819 0.000000 40 H 6.590328 6.321173 4.956552 4.303159 0.000000 41 H 4.194395 4.776265 4.296245 4.955347 2.475364 42 H 2.491824 7.491431 8.824377 10.690020 8.997307 43 H 3.227439 6.971396 8.518691 10.596889 9.608764 41 42 43 41 H 0.000000 42 H 6.657339 0.000000 43 H 7.234731 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258416 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526904071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185430019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000008 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2635 616. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001339 -0.000000221 -0.000000090 2 9 -0.000000404 -0.000001716 0.000000020 3 9 -0.000001076 0.000001264 -0.000000003 4 8 0.000001146 0.000000692 -0.000000067 5 1 0.000001207 0.000000684 -0.000000183 6 7 0.000000195 0.000001986 -0.000000059 7 7 0.000000250 0.000001614 -0.000000025 8 7 0.000000495 0.000001702 -0.000000100 9 7 0.000000086 -0.000000196 -0.000000155 10 7 -0.000000942 -0.000002061 0.000000002 11 6 0.000001037 0.000001622 -0.000000008 12 6 -0.000000277 0.000002086 -0.000000088 13 6 0.000000135 0.000001660 0.000000167 14 6 0.000000259 0.000001056 -0.000000030 15 6 -0.000000305 -0.000000058 0.000000298 16 6 -0.000000041 -0.000000374 -0.000000116 17 6 -0.000000064 -0.000001110 0.000000015 18 6 -0.000001300 -0.000000590 0.000000194 19 6 -0.000001880 -0.000000268 0.000000159 20 6 -0.000000955 0.000000424 0.000000015 21 6 0.000000004 0.000000556 -0.000000032 22 6 0.000000414 0.000000211 -0.000000061 23 6 0.000001146 -0.000000738 -0.000000098 24 6 0.000000513 -0.000000562 -0.000000007 25 6 0.000000170 -0.000000879 0.000000036 26 6 0.000000620 -0.000001214 -0.000000121 27 6 0.000000300 -0.000001611 -0.000000086 28 6 -0.000000381 -0.000001541 -0.000000093 29 6 -0.000000816 -0.000000996 0.000000052 30 6 -0.000000571 -0.000000897 0.000000017 31 6 -0.000000904 -0.000001454 0.000000426 32 1 0.000001057 0.000001470 -0.000000079 33 1 -0.000000692 0.000002318 0.000000057 34 1 0.000000624 -0.000000557 -0.000000100 35 1 -0.000001544 -0.000001401 0.000000226 36 1 -0.000000391 0.000000891 0.000000040 37 1 0.000001628 -0.000001098 -0.000000124 38 1 0.000001175 -0.000001275 -0.000000130 39 1 0.000000632 -0.000001781 -0.000000047 40 1 -0.000001442 -0.000001026 0.000000177 41 1 -0.000000899 -0.000000528 0.000000099 42 1 -0.000000283 0.000001893 0.000000008 43 1 0.000000734 0.000002026 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000114 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -2.00D-11 DEPred=-1.35D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.39699410D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27552 0.72448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 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0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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=-4.994153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726239 5.241568 7.313079 2 9 0 -1.081860 8.017190 3.886834 3 9 0 3.941653 9.708346 4.064312 4 8 0 3.113910 5.632917 4.849582 5 1 0 3.282482 5.418425 3.910387 6 7 0 5.207466 7.486101 0.927568 7 7 0 4.350366 6.048707 2.434532 8 7 0 4.957711 7.084144 3.062221 9 7 0 2.066871 7.504841 8.473767 10 7 0 -0.539466 9.410683 15.374392 11 6 0 4.524244 6.338770 1.157626 12 6 0 5.457670 7.928341 2.149266 13 6 0 4.960709 7.154523 4.513453 14 6 0 3.562370 6.916846 5.053810 15 6 0 2.450003 8.030571 4.955211 16 6 0 1.092095 7.559615 4.616737 17 6 0 0.152591 8.435576 4.211256 18 6 0 0.395055 9.854197 4.354243 19 6 0 1.684730 10.264442 4.333342 20 6 0 2.693056 9.394716 4.472180 21 6 0 3.118947 7.538277 6.306807 22 6 0 2.337673 6.872035 7.368982 23 6 0 1.066144 5.465780 8.879130 24 6 0 1.345595 6.720382 9.345924 25 6 0 0.942362 7.281873 10.649960 26 6 0 0.409112 6.470525 11.659448 27 6 0 0.024253 7.012886 12.874895 28 6 0 0.175042 8.386305 13.099520 29 6 0 0.713308 9.206746 12.102115 30 6 0 1.092559 8.653106 10.889384 31 6 0 -0.220022 8.952807 14.357636 32 1 0 4.145258 5.699402 0.373727 33 1 0 5.983097 8.833393 2.414292 34 1 0 0.855988 6.507977 4.712355 35 1 0 -0.443580 10.491721 4.629361 36 1 0 3.764656 8.310640 6.711802 37 1 0 0.507924 4.673847 9.356459 38 1 0 0.300676 5.402576 11.506641 39 1 0 -0.386330 6.377462 13.651133 40 1 0 0.830746 10.269916 12.278285 41 1 0 1.509770 9.282267 10.112435 42 1 0 5.360174 8.120806 4.807213 43 1 0 5.603750 6.364750 4.909696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227681 0.000000 3 F 5.951021 5.303507 0.000000 4 O 2.854400 4.920988 4.232130 0.000000 5 H 3.745861 5.079529 4.342996 0.978013 0.000000 6 N 7.611282 6.971007 4.047199 4.816582 4.108291 7 N 5.598012 5.957616 4.026933 2.744845 1.927636 8 N 5.648653 6.166602 2.987139 2.949630 2.510059 9 N 2.566249 5.587214 5.273854 4.211307 5.162875 10 N 9.354128 11.584472 12.169097 11.763940 12.726696 11 C 6.849983 6.457095 4.488015 4.014698 3.157008 12 C 6.914281 6.767015 3.022272 4.248986 3.759344 13 C 4.686053 6.135917 2.786075 2.416389 2.488809 14 C 3.358903 4.913396 2.985872 1.375245 1.905523 15 C 3.723159 3.689941 2.415295 2.490115 2.933937 16 C 3.611889 2.338421 3.611398 2.802520 3.143473 17 C 4.722220 1.343193 3.999815 4.126956 4.357744 18 C 5.639424 2.402987 3.561416 5.045466 5.311338 19 C 5.840361 3.592149 2.339940 4.874431 5.120115 20 C 5.123873 4.060812 1.350450 3.804035 4.058808 21 C 2.868291 4.871591 3.227201 2.398734 3.203645 22 C 1.742240 5.012977 4.640933 2.912959 3.868788 23 C 1.714210 6.003885 7.032097 4.523112 5.440846 24 C 2.542488 6.113584 6.600218 4.952435 5.915377 25 C 3.988996 7.097748 7.632449 6.409295 7.373631 26 C 4.704900 8.064037 8.980447 7.375080 8.331333 27 C 6.080142 9.111386 10.011889 8.709532 9.670614 28 C 6.765980 9.305355 9.877759 9.180390 10.144193 29 C 6.299487 8.492851 8.676410 8.434120 9.383839 30 C 4.982981 7.359904 7.470775 7.048873 7.997831 31 C 8.196769 10.547788 11.128472 10.608481 11.571707 32 H 7.363142 6.710948 5.452844 4.593623 3.651205 33 H 7.417557 7.262795 2.766876 4.940234 4.603653 34 H 3.020744 2.591228 4.492621 2.425442 2.778155 35 H 6.282878 2.661213 4.490347 6.025960 6.335518 36 H 3.733079 5.617408 2.999019 3.325888 4.055283 37 H 2.445813 6.604707 8.071152 5.293668 6.157294 38 H 4.432169 8.173682 9.337271 7.230753 8.160545 39 H 6.776735 9.925421 11.033284 9.501228 10.452849 40 H 7.123164 8.896588 8.801276 9.049874 9.978461 41 H 4.920417 6.861128 6.532641 6.602170 7.519121 42 H 5.270186 6.508275 2.254859 3.352176 3.524764 43 H 4.698178 6.962341 3.828430 2.595862 2.698598 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173666 6.618689 6.149697 0.000000 10 N 15.666587 14.235636 13.682883 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401111 12 C 1.323149 2.200119 1.340192 7.188615 14.596812 13 C 3.609627 2.432543 1.452941 4.917429 12.381525 14 C 4.478422 2.869709 2.437498 3.778672 11.382384 15 C 4.911412 3.727331 3.281423 3.578186 10.927074 16 C 5.527355 4.202523 4.193517 3.978677 11.037009 17 C 6.102120 5.145406 5.122092 4.764424 11.226993 18 C 6.364689 5.814768 5.491843 5.028412 11.068592 19 C 5.632774 5.336996 4.737346 4.990446 11.295164 20 C 4.746509 4.253760 3.529220 4.469500 11.371353 21 C 5.770688 4.327786 3.756944 2.409087 9.955450 22 C 7.078460 5.392365 5.045570 1.301664 8.877458 23 C 9.190190 7.256636 7.183302 2.307281 7.767153 24 C 9.293498 7.566185 7.257041 1.377053 6.865391 25 C 10.618744 8.979335 8.586961 2.459685 5.389610 26 C 11.799527 10.040443 9.745696 3.737183 4.831680 27 C 13.031817 11.342226 10.983291 4.876909 3.509229 28 C 13.201972 11.689297 11.194504 5.074799 2.595171 29 C 12.166700 10.801092 10.209804 4.230074 3.509818 30 C 10.841224 9.427658 8.869359 2.846577 4.832466 31 C 14.559381 13.095139 12.565318 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147451 33 H 2.151080 3.228111 2.128638 7.336151 14.520374 34 H 5.849504 4.196437 4.458592 4.075316 11.137864 35 H 7.394007 6.894894 6.575823 5.477524 10.799700 36 H 6.018216 4.873853 4.030771 2.576103 9.735298 37 H 10.051899 8.035402 8.076359 3.350222 7.729822 38 H 11.846285 9.955936 9.788967 4.091123 5.632961 39 H 13.943053 12.180169 11.882055 5.839032 3.491919 40 H 12.479746 11.274121 10.588523 4.862921 3.493084 41 H 10.062850 8.801995 8.150188 2.480895 5.648366 42 H 3.934185 3.308009 2.069213 4.966778 12.171065 43 H 4.155936 2.792363 2.085199 5.148974 12.511062 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612708 1.517837 0.000000 15 C 4.646108 4.114589 2.695599 1.577170 0.000000 16 C 5.023501 5.028182 3.891136 2.589680 1.476577 17 C 5.729973 5.714276 4.985019 3.826621 2.448591 18 C 6.294981 5.848154 5.306484 4.375992 2.812398 19 C 5.793005 4.945971 4.520627 3.905253 2.441832 20 C 4.866038 3.897342 3.187855 2.689580 1.467408 21 C 5.470625 4.786117 2.599129 1.467242 1.586395 22 C 6.606542 6.172163 3.887693 2.619524 2.679760 23 C 8.505421 8.404807 6.089222 4.792683 4.887776 24 C 8.791909 8.376170 6.050645 4.834763 4.713244 25 C 10.189392 9.647161 7.336214 6.189877 5.938324 26 C 11.280068 10.865391 8.500008 7.333259 7.179538 27 C 12.569755 12.058159 9.710941 8.584688 8.345139 28 C 12.873103 12.166509 9.906585 8.852499 8.463554 29 C 11.938608 11.099662 8.935313 7.939735 7.448337 30 C 10.575430 9.796384 7.606630 6.570272 6.119200 31 C 14.268199 13.502963 11.268617 10.247575 9.817593 32 H 1.080240 3.137377 4.463146 4.870843 5.412785 33 H 3.151286 1.079552 2.875823 4.062035 4.425330 34 H 5.110854 5.455486 4.160086 2.758309 2.217691 35 H 7.347055 6.895399 6.352689 5.385863 3.812644 36 H 5.942568 4.881514 2.756789 2.175435 2.211869 37 H 9.280283 9.329274 7.031056 5.733539 5.866025 38 H 11.216822 10.978823 8.584282 7.387198 7.378835 39 H 13.423969 12.994249 10.615641 9.476134 9.294977 40 H 12.359809 11.379298 9.330320 8.420087 7.827136 41 H 9.896456 8.990611 6.912660 5.949627 5.389595 42 H 4.146554 2.666688 1.086080 2.177712 2.915329 43 H 3.904361 3.175866 1.092818 2.119626 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741089 4.073767 3.658349 2.644542 22 C 3.098239 4.146140 4.664301 4.598899 3.857678 23 C 4.748980 5.607434 6.339020 6.638825 6.124099 24 C 4.809759 5.543462 5.970026 6.148281 5.720236 25 C 6.041468 6.588754 6.822935 7.024706 6.759733 26 C 7.159075 7.707321 8.050805 8.348224 8.088517 27 C 8.344841 8.780613 8.989553 9.289131 9.132428 28 C 8.572164 8.888429 8.870343 9.091339 9.043687 29 C 7.673813 7.948256 7.781388 7.900394 7.884836 30 C 6.367245 6.747463 6.681108 6.777076 6.655229 31 C 9.927122 10.166386 10.062738 10.287611 10.315209 32 H 5.548453 6.176946 6.868103 6.524748 5.706274 33 H 5.513182 6.114093 6.002637 4.920021 3.921015 34 H 1.082050 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160784 3.326651 36 H 3.477919 4.394924 4.392592 3.714904 2.709143 37 H 5.579774 6.383571 7.202148 7.607321 7.135656 38 H 7.262915 7.902131 8.425120 8.775510 8.434709 39 H 9.230575 9.676649 9.956425 10.306267 10.140986 40 H 8.131011 8.300702 7.946892 7.990710 8.072759 41 H 5.774485 6.114142 5.892917 5.864572 5.764138 42 H 4.309028 5.251016 5.278469 4.281194 2.974662 43 H 4.676383 5.872927 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492803 5.521956 4.950450 3.765419 2.422056 30 C 5.133138 4.137119 3.768403 2.486305 1.400057 31 C 8.829805 7.727400 6.620242 5.705448 4.229659 32 H 6.295729 7.319564 9.048613 9.454144 10.879509 33 H 5.003234 6.456391 8.792689 8.603416 9.779695 34 H 2.953773 3.063592 4.300274 4.664204 5.988450 35 H 4.922220 5.323816 6.752769 6.298421 6.962152 36 H 1.085130 2.130200 4.480236 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840340 2.737472 2.738095 2.162735 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953867 6.157734 5.889770 4.632817 3.404746 41 H 4.484837 3.744487 4.035272 2.679132 2.147664 42 H 2.758844 4.154227 6.486014 6.219159 7.372826 43 H 3.082748 4.119792 6.095443 6.159423 7.451194 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913057 13.228270 13.598818 12.713569 11.341180 33 H 11.051034 12.175643 12.169941 11.034672 9.786574 34 H 6.961552 8.220328 8.621852 7.868435 6.543182 35 H 8.143662 8.961585 8.749803 7.670176 6.702843 36 H 6.254991 7.325197 7.327619 6.258531 4.970873 37 H 2.922597 4.252579 5.282391 5.303582 4.304202 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735864 9.783580 8.717123 7.449073 43 H 8.517900 9.746552 10.031489 9.150097 7.832247 31 32 33 34 35 31 C 0.000000 32 H 15.006333 0.000000 33 H 13.458692 4.166948 0.000000 34 H 10.008319 5.504251 6.080781 0.000000 35 H 9.851780 7.882523 6.997053 4.191179 0.000000 36 H 8.645740 6.865465 4.864498 3.963298 5.177154 37 H 6.622022 9.745329 9.771030 5.005286 7.556353 38 H 4.582951 11.781795 11.257496 6.905984 8.587799 39 H 2.675670 14.045802 13.147919 9.025638 9.915783 40 H 2.676301 13.175511 11.220903 8.449622 7.757521 41 H 4.595917 10.706314 8.914794 6.106143 5.944952 42 H 11.092403 5.195672 2.573301 4.785176 6.271876 43 H 11.396400 4.810914 3.530600 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591395 2.279754 0.000000 39 H 8.313975 4.705976 2.453818 0.000000 40 H 6.590321 6.321176 4.956552 4.303159 0.000000 41 H 4.194387 4.776267 4.296246 4.955347 2.475364 42 H 2.491822 7.491428 8.824378 10.690018 8.997295 43 H 3.227436 6.971392 8.518690 10.596884 9.608746 41 42 43 41 H 0.000000 42 H 6.657327 0.000000 43 H 7.234714 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258412 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8522828525 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181354582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000005 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3205 3162. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2497 1745. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001309 -0.000000301 -0.000000121 2 9 -0.000000234 -0.000001680 0.000000023 3 9 -0.000001166 0.000001167 0.000000189 4 8 0.000001097 0.000000722 -0.000000129 5 1 0.000001232 0.000000765 -0.000000094 6 7 -0.000000150 0.000002211 -0.000000095 7 7 0.000001249 0.000001352 -0.000000070 8 7 0.000000271 0.000001773 -0.000000060 9 7 0.000000052 -0.000000121 0.000000018 10 7 -0.000001054 -0.000001908 0.000000134 11 6 0.000000598 0.000001544 -0.000000004 12 6 -0.000000264 0.000002074 0.000000142 13 6 0.000000287 0.000001748 -0.000000109 14 6 0.000000337 0.000000652 -0.000000005 15 6 -0.000000279 0.000000479 -0.000000074 16 6 0.000000080 -0.000000549 0.000000117 17 6 -0.000000549 -0.000000896 0.000000043 18 6 -0.000001299 -0.000001032 0.000000066 19 6 -0.000001424 0.000000045 0.000000086 20 6 -0.000001092 0.000000267 0.000000157 21 6 0.000000095 0.000000539 -0.000000034 22 6 0.000000383 0.000000061 0.000000007 23 6 0.000001215 -0.000000720 -0.000000137 24 6 0.000000503 -0.000000575 -0.000000068 25 6 0.000000185 -0.000000876 -0.000000010 26 6 0.000000683 -0.000001251 -0.000000036 27 6 0.000000364 -0.000001395 0.000000029 28 6 -0.000000475 -0.000001406 0.000000105 29 6 -0.000000993 -0.000001113 0.000000164 30 6 -0.000000626 -0.000000801 0.000000045 31 6 -0.000000676 -0.000001838 -0.000000112 32 1 0.000001061 0.000001439 -0.000000126 33 1 -0.000000761 0.000002420 0.000000053 34 1 0.000000601 -0.000000607 -0.000000026 35 1 -0.000001653 -0.000001328 0.000000070 36 1 -0.000000402 0.000000911 0.000000042 37 1 0.000001635 -0.000001048 -0.000000155 38 1 0.000001268 -0.000001292 -0.000000102 39 1 0.000000717 -0.000001784 -0.000000065 40 1 -0.000001528 -0.000001035 0.000000115 41 1 -0.000000962 -0.000000524 0.000000064 42 1 -0.000000319 0.000001880 0.000000024 43 1 0.000000684 0.000002030 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000894 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 0.000000099 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 3.87D-11 DEPred=-4.99D-11 R=-7.74D-01 Trust test=-7.74D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.00727282D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52624 0.47376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79033 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 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 0.000017 0.000004 NO Predicted change in Energy=-3.306418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726228 5.241572 7.313076 2 9 0 -1.081849 8.017175 3.886799 3 9 0 3.941658 9.708352 4.064339 4 8 0 3.113914 5.632918 4.849586 5 1 0 3.282494 5.418423 3.910394 6 7 0 5.207441 7.486114 0.927572 7 7 0 4.350385 6.048697 2.434539 8 7 0 4.957711 7.084146 3.062226 9 7 0 2.066872 7.504840 8.473771 10 7 0 -0.539451 9.410681 15.374401 11 6 0 4.524246 6.338767 1.157633 12 6 0 5.457644 7.928357 2.149269 13 6 0 4.960711 7.154526 4.513458 14 6 0 3.562372 6.916847 5.053815 15 6 0 2.450001 8.030571 4.955212 16 6 0 1.092098 7.559610 4.616729 17 6 0 0.152598 8.435567 4.211231 18 6 0 0.395056 9.854188 4.354211 19 6 0 1.684729 10.264441 4.333326 20 6 0 2.693055 9.394716 4.472184 21 6 0 3.118944 7.538278 6.306809 22 6 0 2.337670 6.872035 7.368984 23 6 0 1.066134 5.465783 8.879129 24 6 0 1.345592 6.720383 9.345926 25 6 0 0.942363 7.281873 10.649964 26 6 0 0.409098 6.470527 11.659446 27 6 0 0.024242 7.012887 12.874895 28 6 0 0.175050 8.386303 13.099527 29 6 0 0.713331 9.206742 12.102128 30 6 0 1.092578 8.653102 10.889395 31 6 0 -0.220010 8.952805 14.357644 32 1 0 4.145268 5.699392 0.373736 33 1 0 5.983053 8.833420 2.414293 34 1 0 0.855993 6.507973 4.712351 35 1 0 -0.443586 10.491712 4.629312 36 1 0 3.764651 8.310643 6.711805 37 1 0 0.507910 4.673852 9.356456 38 1 0 0.300646 5.402580 11.506633 39 1 0 -0.386353 6.377466 13.651127 40 1 0 0.830784 10.269909 12.278303 41 1 0 1.509800 9.282262 10.112451 42 1 0 5.360176 8.120808 4.807218 43 1 0 5.603753 6.364753 4.909699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227680 0.000000 3 F 5.951013 5.303511 0.000000 4 O 2.854402 4.920982 4.232131 0.000000 5 H 3.745863 5.079524 4.343005 0.978013 0.000000 6 N 7.611273 6.970955 4.047203 4.816574 4.108284 7 N 5.598015 5.957611 4.026956 2.744847 1.927637 8 N 5.648654 6.166583 2.987147 2.949629 2.510055 9 N 2.566249 5.587240 5.273840 4.211307 5.162876 10 N 9.354128 11.584517 12.169078 11.763940 12.726698 11 C 6.849980 6.457066 4.488034 4.014695 3.157004 12 C 6.914274 6.766969 3.022265 4.248979 3.759337 13 C 4.686058 6.135910 2.786073 2.416388 2.488806 14 C 3.358904 4.913394 2.985870 1.375245 1.905524 15 C 3.723156 3.689940 2.415294 2.490116 2.933941 16 C 3.611884 2.338421 3.611401 2.802517 3.143474 17 C 4.722219 1.343193 3.999818 4.126952 4.357742 18 C 5.639426 2.402986 3.561416 5.045464 5.311336 19 C 5.840363 3.592151 2.339940 4.874433 5.120119 20 C 5.123869 4.060812 1.350450 3.804035 4.058812 21 C 2.868291 4.871597 3.227190 2.398733 3.203645 22 C 1.742239 5.012990 4.640921 2.912959 3.868788 23 C 1.714210 6.003897 7.032086 4.523113 5.440847 24 C 2.542488 6.113609 6.600204 4.952435 5.915378 25 C 3.988996 7.097781 7.632433 6.409295 7.373633 26 C 4.704901 8.064061 8.980432 7.375080 8.331334 27 C 6.080143 9.111416 10.011872 8.709533 9.670615 28 C 6.765981 9.305396 9.877741 9.180390 10.144194 29 C 6.299488 8.492901 8.676391 8.434120 9.383841 30 C 4.982981 7.359951 7.470756 7.048872 7.997833 31 C 8.196769 10.547832 11.128453 10.608481 11.571708 32 H 7.363138 6.710923 5.452868 4.593621 3.651202 33 H 7.417548 7.262739 2.766848 4.940225 4.603645 34 H 3.020737 2.591227 4.492625 2.425440 2.778158 35 H 6.282885 2.661210 4.490347 6.025960 6.335517 36 H 3.733081 5.617414 2.999000 3.325888 4.055283 37 H 2.445813 6.604717 8.071141 5.293669 6.157295 38 H 4.432169 8.173694 9.337258 7.230754 8.160546 39 H 6.776735 9.925445 11.033268 9.501228 10.452850 40 H 7.123164 8.896646 8.801256 9.049873 9.978462 41 H 4.920418 6.861183 6.532622 6.602169 7.519122 42 H 5.270190 6.508271 2.254852 3.352176 3.524761 43 H 4.698187 6.962334 3.828426 2.595861 2.698591 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173655 6.618694 6.149696 0.000000 10 N 15.666575 14.235640 13.682880 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401109 12 C 1.323149 2.200119 1.340192 7.188604 14.596799 13 C 3.609627 2.432542 1.452941 4.917428 12.381522 14 C 4.478415 2.869714 2.437496 3.778671 11.382383 15 C 4.911394 3.727342 3.281421 3.578189 10.927077 16 C 5.527325 4.202528 4.193508 3.978688 11.037025 17 C 6.102075 5.145406 5.122076 4.764446 11.227027 18 C 6.364643 5.814769 5.491829 5.028437 11.068630 19 C 5.632740 5.337003 4.737339 4.990462 11.295185 20 C 4.746490 4.253773 3.529218 4.469501 11.371354 21 C 5.770678 4.327791 3.756943 2.409087 9.955449 22 C 7.078450 5.392370 5.045569 1.301664 8.877457 23 C 9.190180 7.256640 7.183302 2.307281 7.767154 24 C 9.293488 7.566189 7.257040 1.377053 6.865391 25 C 10.618733 8.979339 8.586960 2.459685 5.389610 26 C 11.799518 10.040448 9.745697 3.737184 4.831680 27 C 13.031808 11.342231 10.983290 4.876909 3.509230 28 C 13.201961 11.689302 11.194502 5.074799 2.595171 29 C 12.166687 10.801096 10.209799 4.230073 3.509818 30 C 10.841211 9.427662 8.869354 2.846575 4.832465 31 C 14.559369 13.095144 12.565316 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147452 33 H 2.151080 3.228111 2.128638 7.336135 14.520354 34 H 5.849479 4.196443 4.458585 4.075323 11.137876 35 H 7.393957 6.894894 6.575809 5.477561 10.799757 36 H 6.018209 4.873858 4.030771 2.576101 9.735294 37 H 10.051889 8.035405 8.076359 3.350222 7.729823 38 H 11.846277 9.955940 9.788970 4.091125 5.632962 39 H 13.943044 12.180173 11.882056 5.839032 3.491920 40 H 12.479733 11.274126 10.588517 4.862919 3.493084 41 H 10.062837 8.801999 8.150182 2.480893 5.648366 42 H 3.934185 3.308010 2.069213 4.966778 12.171061 43 H 4.155941 2.792354 2.085199 5.148974 12.511060 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612700 1.517837 0.000000 15 C 4.646106 4.114570 2.695601 1.577172 0.000000 16 C 5.023489 5.028153 3.891133 2.589679 1.476576 17 C 5.729951 5.714234 4.985013 3.826620 2.448590 18 C 6.294959 5.848111 5.306481 4.375992 2.812398 19 C 5.792995 4.945936 4.520627 3.905256 2.441834 20 C 4.866039 3.897319 3.187855 2.689580 1.467407 21 C 5.470623 4.786107 2.599130 1.467242 1.586396 22 C 6.606539 6.172153 3.887695 2.619524 2.679761 23 C 8.505418 8.404799 6.089225 4.792684 4.887775 24 C 8.791906 8.376160 6.050646 4.834763 4.713246 25 C 10.189390 9.647151 7.336214 6.189876 5.938326 26 C 11.280065 10.865384 8.500011 7.333260 7.179539 27 C 12.569753 12.058151 9.710943 8.584688 8.345140 28 C 12.873101 12.166497 9.906583 8.852498 8.463557 29 C 11.938606 11.099648 8.935308 7.939733 7.448342 30 C 10.575428 9.796370 7.606625 6.570270 6.119204 31 C 14.268197 13.502951 11.268615 10.247574 9.817596 32 H 1.080240 3.137377 4.463145 4.870843 5.412786 33 H 3.151287 1.079551 2.875824 4.062022 4.425301 34 H 5.110844 5.455463 4.160084 2.758308 2.217690 35 H 7.347030 6.895355 6.352689 5.385866 3.812646 36 H 5.942567 4.881506 2.756791 2.175434 2.211868 37 H 9.280279 9.329266 7.031060 5.733540 5.866023 38 H 11.216820 10.978818 8.584289 7.387200 7.378833 39 H 13.423966 12.994241 10.615644 9.476135 9.294977 40 H 12.359807 11.379281 9.330312 8.420084 7.827142 41 H 9.896454 8.990595 6.912652 5.949624 5.389603 42 H 4.146555 2.666689 1.086079 2.177712 2.915332 43 H 3.904358 3.175875 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639115 3.741094 4.073775 3.658356 2.644541 22 C 3.098244 4.146152 4.664316 4.598909 3.857677 23 C 4.748983 5.607444 6.339031 6.638832 6.124096 24 C 4.809768 5.543481 5.970048 6.148294 5.720235 25 C 6.041480 6.588779 6.822965 7.024722 6.759733 26 C 7.159082 7.707339 8.050827 8.348236 8.088516 27 C 8.344850 8.780635 8.989579 9.289145 9.132427 28 C 8.572179 8.888460 8.870379 9.091358 9.043688 29 C 7.673832 7.948294 7.781433 7.900419 7.884839 30 C 6.367265 6.747500 6.681150 6.777100 6.655232 31 C 9.927137 10.166419 10.062776 10.287632 10.315210 32 H 5.548446 6.176928 6.868087 6.524744 5.706279 33 H 5.513144 6.114040 6.002580 4.919969 3.920977 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477920 4.394929 4.392602 3.714910 2.709139 37 H 5.579774 6.383579 7.202157 7.607326 7.135652 38 H 7.262916 7.902140 8.425133 8.775517 8.434705 39 H 9.230581 9.676667 9.956447 10.306278 10.140984 40 H 8.131034 8.300747 7.946944 7.990739 8.072764 41 H 5.774509 6.114187 5.892968 5.864602 5.764144 42 H 4.309027 5.251013 5.278469 4.281196 2.974664 43 H 4.676381 5.872923 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721088 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492801 5.521955 4.950451 3.765419 2.422056 30 C 5.133136 4.137118 3.768404 2.486305 1.400057 31 C 8.829804 7.727400 6.620243 5.705448 4.229660 32 H 6.295729 7.319563 9.048611 9.454143 10.879509 33 H 5.003219 6.456377 8.792677 8.603402 9.779679 34 H 2.953773 3.063594 4.300274 4.664209 5.988458 35 H 4.922234 5.323838 6.752788 6.298455 6.962195 36 H 1.085130 2.130199 4.480236 3.913997 4.953057 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288257 4.840342 2.737471 2.738096 2.162736 39 H 8.220316 6.865146 5.070784 4.653168 3.404471 40 H 6.953864 6.157732 5.889771 4.632817 3.404746 41 H 4.484833 3.744486 4.035273 2.679132 2.147664 42 H 2.758847 4.154229 6.486017 6.219160 7.372826 43 H 3.082751 4.119795 6.095450 6.159426 7.451195 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913055 13.228269 13.598819 12.713571 11.341182 33 H 11.051023 12.175630 12.169923 11.034649 9.786553 34 H 6.961555 8.220333 8.621863 7.868451 6.543197 35 H 8.143696 8.961625 8.749857 7.670240 6.702904 36 H 6.254991 7.325197 7.327615 6.258524 4.970866 37 H 2.922596 4.252580 5.282392 5.303584 4.304204 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735866 9.783578 8.717117 7.449067 43 H 8.517906 9.746557 10.031488 9.150091 7.832241 31 32 33 34 35 31 C 0.000000 32 H 15.006334 0.000000 33 H 13.458673 4.166948 0.000000 34 H 10.008330 5.504245 6.080750 0.000000 35 H 9.851836 7.882502 6.996995 4.191178 0.000000 36 H 8.645736 6.865466 4.864485 3.963297 5.177170 37 H 6.622023 9.745325 9.771019 5.005284 7.556369 38 H 4.582951 11.781792 11.257489 6.905981 8.587822 39 H 2.675670 14.045800 13.147908 9.025640 9.915818 40 H 2.676301 13.175514 11.220877 8.449641 7.757595 41 H 4.595917 10.706317 8.914768 6.106163 5.945023 42 H 11.092400 5.195673 2.573301 4.785175 6.271880 43 H 11.396398 4.810909 3.530614 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591399 2.279752 0.000000 39 H 8.313976 4.705976 2.453818 0.000000 40 H 6.590311 6.321178 4.956552 4.303159 0.000000 41 H 4.194376 4.776270 4.296246 4.955347 2.475364 42 H 2.491825 7.491432 8.824385 10.690022 8.997285 43 H 3.227440 6.971399 8.518701 10.596891 9.608736 41 42 43 41 H 0.000000 42 H 6.657317 0.000000 43 H 7.234703 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258410 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8522996500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181522533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 756 599. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001319 -0.000000287 -0.000000112 2 9 -0.000000191 -0.000001654 0.000000040 3 9 -0.000001190 0.000001181 0.000000102 4 8 0.000001159 0.000000680 -0.000000154 5 1 0.000001216 0.000000757 -0.000000091 6 7 0.000000128 0.000002023 -0.000000058 7 7 0.000000676 0.000001555 -0.000000082 8 7 0.000000346 0.000001692 0.000000005 9 7 0.000000002 -0.000000113 -0.000000029 10 7 -0.000001023 -0.000001957 0.000000121 11 6 0.000000794 0.000001594 0.000000005 12 6 -0.000000284 0.000002098 -0.000000070 13 6 0.000000287 0.000001741 -0.000000003 14 6 0.000000182 0.000000648 -0.000000014 15 6 -0.000000080 0.000000463 0.000000095 16 6 -0.000000052 -0.000000450 -0.000000021 17 6 -0.000000563 -0.000001125 0.000000018 18 6 -0.000001190 -0.000000731 0.000000143 19 6 -0.000001442 -0.000000316 0.000000163 20 6 -0.000001181 0.000000489 -0.000000016 21 6 0.000000144 0.000000608 -0.000000031 22 6 0.000000366 0.000000084 -0.000000039 23 6 0.000001234 -0.000000690 -0.000000112 24 6 0.000000466 -0.000000629 -0.000000016 25 6 0.000000187 -0.000000872 -0.000000018 26 6 0.000000645 -0.000001224 -0.000000080 27 6 0.000000334 -0.000001469 0.000000000 28 6 -0.000000443 -0.000001471 0.000000042 29 6 -0.000000910 -0.000001074 0.000000090 30 6 -0.000000601 -0.000000836 0.000000059 31 6 -0.000000740 -0.000001714 0.000000037 32 1 0.000001047 0.000001462 -0.000000098 33 1 -0.000000701 0.000002378 0.000000076 34 1 0.000000601 -0.000000664 -0.000000054 35 1 -0.000001661 -0.000001348 0.000000171 36 1 -0.000000395 0.000000895 0.000000064 37 1 0.000001644 -0.000001050 -0.000000140 38 1 0.000001248 -0.000001290 -0.000000108 39 1 0.000000701 -0.000001778 -0.000000059 40 1 -0.000001509 -0.000001030 0.000000138 41 1 -0.000000956 -0.000000530 0.000000082 42 1 -0.000000299 0.000001915 0.000000027 43 1 0.000000688 0.000002038 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000888 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 0.000000033 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -3.05D-11 DEPred=-3.31D-11 R= 9.21D-01 Trust test= 9.21D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.87771663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92700 0.07300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 -0.00000 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-0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.240488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726251 5.241562 7.313084 2 9 0 -1.081851 8.017206 3.886839 3 9 0 3.941669 9.708346 4.064331 4 8 0 3.113905 5.632916 4.849579 5 1 0 3.282479 5.418424 3.910385 6 7 0 5.207442 7.486105 0.927564 7 7 0 4.350363 6.048699 2.434528 8 7 0 4.957706 7.084138 3.062217 9 7 0 2.066875 7.504838 8.473768 10 7 0 -0.539486 9.410686 15.374382 11 6 0 4.524230 6.338768 1.157623 12 6 0 5.457651 7.928343 2.149261 13 6 0 4.960710 7.154514 4.513449 14 6 0 3.562372 6.916842 5.053811 15 6 0 2.450010 8.030575 4.955219 16 6 0 1.092100 7.559624 4.616746 17 6 0 0.152601 8.435588 4.211261 18 6 0 0.395071 9.854208 4.354244 19 6 0 1.684747 10.264449 4.333347 20 6 0 2.693069 9.394719 4.472190 21 6 0 3.118956 7.538271 6.306810 22 6 0 2.337681 6.872030 7.368985 23 6 0 1.066153 5.465775 8.879134 24 6 0 1.345599 6.720379 9.345926 25 6 0 0.942362 7.281872 10.649959 26 6 0 0.409130 6.470520 11.659455 27 6 0 0.024265 7.012883 12.874900 28 6 0 0.175032 8.386306 13.099515 29 6 0 0.713281 9.206750 12.102103 30 6 0 1.092537 8.653108 10.889374 31 6 0 -0.220037 8.952809 14.357629 32 1 0 4.145243 5.699400 0.373724 33 1 0 5.983074 8.833398 2.414287 34 1 0 0.855989 6.507988 4.712367 35 1 0 -0.443563 10.491736 4.629358 36 1 0 3.764672 8.310629 6.711806 37 1 0 0.507933 4.673843 9.356463 38 1 0 0.300713 5.402568 11.506655 39 1 0 -0.386304 6.377457 13.651142 40 1 0 0.830701 10.269922 12.278266 41 1 0 1.509734 9.282272 10.112420 42 1 0 5.360182 8.120793 4.807210 43 1 0 5.603750 6.364736 4.909686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227695 0.000000 3 F 5.951020 5.303510 0.000000 4 O 2.854400 4.920984 4.232131 0.000000 5 H 3.745862 5.079528 4.343002 0.978013 0.000000 6 N 7.611277 6.970982 4.047202 4.816577 4.108286 7 N 5.598012 5.957615 4.026947 2.744845 1.927635 8 N 5.648651 6.166593 2.987144 2.949629 2.510056 9 N 2.566249 5.587211 5.273845 4.211308 5.162876 10 N 9.354127 11.584455 12.169085 11.763940 12.726697 11 C 6.849981 6.457083 4.488027 4.014696 3.157005 12 C 6.914276 6.766991 3.022268 4.248982 3.759339 13 C 4.686050 6.135913 2.786074 2.416388 2.488807 14 C 3.358901 4.913394 2.985872 1.375245 1.905524 15 C 3.723163 3.689940 2.415295 2.490117 2.933942 16 C 3.611896 2.338421 3.611400 2.802518 3.143476 17 C 4.722233 1.343193 3.999817 4.126953 4.357745 18 C 5.639439 2.402986 3.561416 5.045465 5.311338 19 C 5.840373 3.592150 2.339940 4.874432 5.120118 20 C 5.123878 4.060813 1.350450 3.804035 4.058812 21 C 2.868290 4.871594 3.227196 2.398734 3.203646 22 C 1.742240 5.012980 4.640927 2.912959 3.868789 23 C 1.714210 6.003893 7.032093 4.523112 5.440846 24 C 2.542488 6.113584 6.600210 4.952435 5.915378 25 C 3.988996 7.097743 7.632439 6.409295 7.373632 26 C 4.704900 8.064045 8.980437 7.375079 8.331334 27 C 6.080142 9.111388 10.011878 8.709532 9.670614 28 C 6.765980 9.305342 9.877747 9.180390 10.144193 29 C 6.299487 8.492825 8.676398 8.434121 9.383839 30 C 4.982980 7.359880 7.470763 7.048873 7.997832 31 C 8.196768 10.547773 11.128460 10.608481 11.571707 32 H 7.363141 6.710940 5.452858 4.593621 3.651203 33 H 7.417549 7.262764 2.766859 4.940229 4.603648 34 H 3.020748 2.591228 4.492624 2.425441 2.778161 35 H 6.282898 2.661211 4.490347 6.025961 6.335519 36 H 3.733078 5.617412 2.999011 3.325888 4.055283 37 H 2.445814 6.604717 8.071148 5.293668 6.157294 38 H 4.432169 8.173703 9.337263 7.230752 8.160545 39 H 6.776735 9.925431 11.033274 9.501227 10.452850 40 H 7.123163 8.896551 8.801262 9.049875 9.978461 41 H 4.920416 6.861091 6.532628 6.602170 7.519121 42 H 5.270183 6.508272 2.254855 3.352176 3.524762 43 H 4.698174 6.962337 3.828428 2.595862 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618692 6.149698 0.000000 10 N 15.666581 14.235638 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401109 12 C 1.323149 2.200119 1.340192 7.188610 14.596809 13 C 3.609627 2.432542 1.452941 4.917432 12.381532 14 C 4.478419 2.869712 2.437497 3.778672 11.382385 15 C 4.911404 3.727339 3.281423 3.578181 10.927065 16 C 5.527343 4.202529 4.193513 3.978669 11.036994 17 C 6.102098 5.145408 5.122084 4.764422 11.226980 18 C 6.364666 5.814769 5.491835 5.028414 11.068584 19 C 5.632756 5.337000 4.737342 4.990448 11.295158 20 C 4.746500 4.253767 3.529219 4.469496 11.371344 21 C 5.770683 4.327788 3.756943 2.409087 9.955451 22 C 7.078455 5.392367 5.045570 1.301664 8.877458 23 C 9.190184 7.256637 7.183301 2.307281 7.767152 24 C 9.293492 7.566186 7.257040 1.377053 6.865390 25 C 10.618738 8.979337 8.586962 2.459685 5.389610 26 C 11.799521 10.040444 9.745695 3.737182 4.831680 27 C 13.031811 11.342228 10.983290 4.876908 3.509229 28 C 13.201966 11.689300 11.194506 5.074799 2.595171 29 C 12.166694 10.801095 10.209808 4.230075 3.509819 30 C 10.841218 9.427661 8.869362 2.846578 4.832466 31 C 14.559375 13.095142 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147448 33 H 2.151080 3.228111 2.128638 7.336143 14.520369 34 H 5.849496 4.196445 4.458590 4.075304 11.137845 35 H 7.393981 6.894895 6.575816 5.477532 10.799696 36 H 6.018213 4.873855 4.030770 2.576106 9.735303 37 H 10.051894 8.035402 8.076357 3.350222 7.729820 38 H 11.846278 9.955935 9.788963 4.091121 5.632961 39 H 13.943047 12.180170 11.882053 5.839031 3.491919 40 H 12.479741 11.274126 10.588529 4.862923 3.493085 41 H 10.062845 8.801999 8.150194 2.480898 5.648367 42 H 3.934185 3.308009 2.069213 4.966782 12.171074 43 H 4.155939 2.792358 2.085199 5.148980 12.511076 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612704 1.517837 0.000000 15 C 4.646110 4.114579 2.695600 1.577172 0.000000 16 C 5.023499 5.028168 3.891135 2.589679 1.476576 17 C 5.729965 5.714254 4.985016 3.826620 2.448591 18 C 6.294971 5.848130 5.306483 4.375993 2.812398 19 C 5.793001 4.945951 4.520627 3.905256 2.441833 20 C 4.866040 3.897329 3.187855 2.689581 1.467407 21 C 5.470624 4.786111 2.599129 1.467242 1.586395 22 C 6.606541 6.172158 3.887694 2.619524 2.679759 23 C 8.505419 8.404802 6.089222 4.792682 4.887777 24 C 8.791907 8.376165 6.050647 4.834762 4.713241 25 C 10.189390 9.647157 7.336218 6.189877 5.938318 26 C 11.280065 10.865385 8.500007 7.333257 7.179535 27 C 12.569753 12.058154 9.710942 8.584687 8.345134 28 C 12.873100 12.166505 9.906591 8.852499 8.463546 29 C 11.938606 11.099660 8.935323 7.939737 7.448326 30 C 10.575427 9.796381 7.606640 6.570274 6.119189 31 C 14.268197 13.502960 11.268624 10.247576 9.817585 32 H 1.080240 3.137377 4.463145 4.870844 5.412789 33 H 3.151286 1.079551 2.875823 4.062028 4.425314 34 H 5.110855 5.455476 4.160085 2.758307 2.217691 35 H 7.347044 6.895374 6.352689 5.385865 3.812645 36 H 5.942568 4.881510 2.756788 2.175434 2.211869 37 H 9.280280 9.329269 7.031056 5.733538 5.866026 38 H 11.216819 10.978815 8.584277 7.387194 7.378835 39 H 13.423966 12.994242 10.615640 9.476132 9.294974 40 H 12.359807 11.379297 9.330334 8.420090 7.827123 41 H 9.896453 8.990610 6.912674 5.949630 5.389581 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904358 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639113 3.741092 4.073773 3.658355 2.644543 22 C 3.098237 4.146144 4.664309 4.598905 3.857678 23 C 4.748981 5.607442 6.339031 6.638834 6.124100 24 C 4.809754 5.543462 5.970031 6.148285 5.720233 25 C 6.041459 6.588750 6.822937 7.024706 6.759728 26 C 7.159074 7.707327 8.050816 8.348231 8.088515 27 C 8.344836 8.780615 8.989560 9.289134 9.132425 28 C 8.572151 8.888419 8.870338 9.091334 9.043679 29 C 7.673793 7.948235 7.781373 7.900383 7.884825 30 C 6.367226 6.747443 6.681094 6.777066 6.655218 31 C 9.927107 10.166374 10.062732 10.287606 10.315200 32 H 5.548455 6.176941 6.868097 6.524747 5.706279 33 H 5.513161 6.114064 6.002605 4.919991 3.920992 34 H 1.082050 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392601 3.714911 2.709144 37 H 5.579776 6.383580 7.202160 7.607330 7.135658 38 H 7.262921 7.902147 8.425140 8.775522 8.434710 39 H 9.230575 9.676657 9.956438 10.306274 10.140984 40 H 8.130985 8.300673 7.946867 7.990692 8.072745 41 H 5.774458 6.114112 5.892891 5.864553 5.764123 42 H 4.309026 5.251014 5.278468 4.281194 2.974662 43 H 4.676382 5.872925 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794439 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295730 7.319564 9.048612 9.454142 10.879507 33 H 5.003225 6.456383 8.792681 8.603408 9.779688 34 H 2.953770 3.063586 4.300270 4.664193 5.988436 35 H 4.922230 5.323828 6.752786 6.298433 6.962159 36 H 1.085130 2.130200 4.480236 3.914000 4.953062 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288252 4.840338 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953870 6.157735 5.889768 4.632817 3.404746 41 H 4.484841 3.744489 4.035270 2.679132 2.147664 42 H 2.758845 4.154228 6.486014 6.219162 7.372831 43 H 3.082748 4.119794 6.095444 6.159428 7.451202 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228268 13.598815 12.713565 11.341177 33 H 11.051026 12.175635 12.169936 11.034668 9.786570 34 H 6.961546 8.220318 8.621835 7.868411 6.543158 35 H 8.143680 8.961599 8.749803 7.670163 6.702832 36 H 6.254989 7.325197 7.327623 6.258540 4.970882 37 H 2.922598 4.252580 5.282389 5.303579 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735866 9.783588 8.717136 7.449085 43 H 8.517901 9.746557 10.031501 9.150115 7.832264 31 32 33 34 35 31 C 0.000000 32 H 15.006330 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008300 5.504255 6.080765 0.000000 35 H 9.851777 7.882515 6.997019 4.191178 0.000000 36 H 8.645745 6.865466 4.864490 3.963295 5.177167 37 H 6.622020 9.745327 9.771023 5.005284 7.556372 38 H 4.582951 11.781794 11.257485 6.905986 8.587828 39 H 2.675669 14.045801 13.147910 9.025633 9.915804 40 H 2.676301 13.175507 11.220901 8.449593 7.757496 41 H 4.595917 10.706310 8.914791 6.106112 5.944926 42 H 11.092412 5.195673 2.573301 4.785174 6.271878 43 H 11.396413 4.810911 3.530608 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591389 2.279760 0.000000 39 H 8.313973 4.705978 2.453819 0.000000 40 H 6.590333 6.321172 4.956552 4.303159 0.000000 41 H 4.194402 4.776263 4.296245 4.955347 2.475364 42 H 2.491822 7.491428 8.824372 10.690017 8.997312 43 H 3.227436 6.971392 8.518684 10.596885 9.608769 41 42 43 41 H 0.000000 42 H 6.657344 0.000000 43 H 7.234737 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258416 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525734850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184260817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000007 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2653 2493. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001312 -0.000000236 -0.000000162 2 9 -0.000000409 -0.000001715 -0.000000033 3 9 -0.000001225 0.000001155 0.000000123 4 8 0.000001079 0.000000639 -0.000000040 5 1 0.000001223 0.000000795 -0.000000150 6 7 -0.000000012 0.000002030 -0.000000086 7 7 0.000001169 0.000001472 -0.000000029 8 7 0.000000139 0.000001850 -0.000000069 9 7 0.000000155 -0.000000229 -0.000000072 10 7 -0.000000964 -0.000001981 0.000000011 11 6 0.000000533 0.000001588 -0.000000134 12 6 -0.000000118 0.000002006 0.000000273 13 6 0.000000223 0.000001684 -0.000000137 14 6 0.000000473 0.000001080 -0.000000046 15 6 -0.000000575 0.000000038 -0.000000129 16 6 0.000000129 -0.000000445 0.000000051 17 6 -0.000000166 -0.000000939 0.000000163 18 6 -0.000001606 -0.000001124 0.000000100 19 6 -0.000001581 0.000000372 0.000000056 20 6 -0.000000625 0.000000037 0.000000279 21 6 -0.000000084 0.000000516 0.000000064 22 6 0.000000421 0.000000142 0.000000045 23 6 0.000001152 -0.000000797 -0.000000127 24 6 0.000000546 -0.000000451 -0.000000079 25 6 0.000000148 -0.000000888 0.000000022 26 6 0.000000586 -0.000001228 -0.000000045 27 6 0.000000294 -0.000001585 -0.000000093 28 6 -0.000000406 -0.000001432 -0.000000025 29 6 -0.000000831 -0.000001072 0.000000082 30 6 -0.000000546 -0.000000794 0.000000043 31 6 -0.000000842 -0.000001649 0.000000295 32 1 0.000001069 0.000001429 -0.000000126 33 1 -0.000000721 0.000002410 0.000000035 34 1 0.000000621 -0.000000499 -0.000000061 35 1 -0.000001586 -0.000001340 0.000000111 36 1 -0.000000424 0.000000918 -0.000000000 37 1 0.000001623 -0.000001078 -0.000000143 38 1 0.000001172 -0.000001267 -0.000000131 39 1 0.000000631 -0.000001772 -0.000000062 40 1 -0.000001439 -0.000001024 0.000000170 41 1 -0.000000897 -0.000000543 0.000000104 42 1 -0.000000323 0.000001878 0.000000019 43 1 0.000000683 0.000002048 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000098 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 9.09D-13 DEPred=-8.24D-12 R=-1.10D-01 Trust test=-1.10D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.31398229D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16317 0.83683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 -0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 -0.00000 0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 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-0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 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=-5.067232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726231 5.241572 7.313077 2 9 0 -1.081854 8.017177 3.886809 3 9 0 3.941654 9.708350 4.064326 4 8 0 3.113913 5.632918 4.849586 5 1 0 3.282489 5.418424 3.910393 6 7 0 5.207455 7.486108 0.927572 7 7 0 4.350376 6.048703 2.434537 8 7 0 4.957711 7.084146 3.062225 9 7 0 2.066870 7.504842 8.473769 10 7 0 -0.539452 9.410679 15.374400 11 6 0 4.524247 6.338769 1.157632 12 6 0 5.457657 7.928351 2.149269 13 6 0 4.960710 7.154526 4.513457 14 6 0 3.562371 6.916848 5.053814 15 6 0 2.450001 8.030571 4.955211 16 6 0 1.092096 7.559611 4.616731 17 6 0 0.152594 8.435568 4.211238 18 6 0 0.395053 9.854189 4.354219 19 6 0 1.684727 10.264440 4.333329 20 6 0 2.693053 9.394716 4.472180 21 6 0 3.118943 7.538279 6.306808 22 6 0 2.337670 6.872036 7.368983 23 6 0 1.066137 5.465783 8.879129 24 6 0 1.345592 6.720383 9.345926 25 6 0 0.942362 7.281874 10.649963 26 6 0 0.409100 6.470527 11.659446 27 6 0 0.024244 7.012887 12.874895 28 6 0 0.175049 8.386304 13.099526 29 6 0 0.713327 9.206743 12.102126 30 6 0 1.092575 8.653103 10.889393 31 6 0 -0.220011 8.952805 14.357643 32 1 0 4.145266 5.699397 0.373733 33 1 0 5.983074 8.833408 2.414294 34 1 0 0.855991 6.507973 4.712351 35 1 0 -0.443587 10.491713 4.629326 36 1 0 3.764651 8.310644 6.711803 37 1 0 0.507915 4.673851 9.356457 38 1 0 0.300650 5.402580 11.506634 39 1 0 -0.386349 6.377465 13.651128 40 1 0 0.830778 10.269910 12.278301 41 1 0 1.509795 9.282263 10.112448 42 1 0 5.360174 8.120809 4.807217 43 1 0 5.603752 6.364754 4.909699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227680 0.000000 3 F 5.951016 5.303509 0.000000 4 O 2.854401 4.920984 4.232131 0.000000 5 H 3.745862 5.079524 4.343001 0.978013 0.000000 6 N 7.611277 6.970977 4.047201 4.816578 4.108288 7 N 5.598013 5.957609 4.026945 2.744846 1.927637 8 N 5.648654 6.166590 2.987143 2.949630 2.510057 9 N 2.566249 5.587232 5.273846 4.211307 5.162875 10 N 9.354128 11.584507 12.169088 11.763940 12.726697 11 C 6.849981 6.457076 4.488025 4.014697 3.157006 12 C 6.914278 6.766989 3.022269 4.248983 3.759341 13 C 4.686056 6.135913 2.786074 2.416388 2.488807 14 C 3.358903 4.913394 2.985871 1.375245 1.905524 15 C 3.723156 3.689940 2.415294 2.490116 2.933939 16 C 3.611885 2.338421 3.611400 2.802518 3.143472 17 C 4.722219 1.343193 3.999817 4.126953 4.357741 18 C 5.639425 2.402986 3.561416 5.045465 5.311336 19 C 5.840362 3.592150 2.339940 4.874432 5.120116 20 C 5.123871 4.060812 1.350450 3.804035 4.058810 21 C 2.868291 4.871595 3.227194 2.398734 3.203645 22 C 1.742239 5.012985 4.640926 2.912959 3.868788 23 C 1.714210 6.003893 7.032091 4.523112 5.440846 24 C 2.542488 6.113601 6.600210 4.952435 5.915377 25 C 3.988996 7.097772 7.632440 6.409295 7.373632 26 C 4.704900 8.064053 8.980439 7.375080 8.331333 27 C 6.080143 9.111407 10.011880 8.709532 9.670614 28 C 6.765980 9.305386 9.877750 9.180390 10.144194 29 C 6.299488 8.492890 8.676401 8.434120 9.383840 30 C 4.982981 7.359941 7.470765 7.048872 7.997832 31 C 8.196769 10.547822 11.128463 10.608481 11.571707 32 H 7.363140 6.710930 5.452856 4.593622 3.651204 33 H 7.417552 7.262764 2.766862 4.940230 4.603650 34 H 3.020739 2.591227 4.492623 2.425441 2.778156 35 H 6.282882 2.661211 4.490347 6.025960 6.335516 36 H 3.733080 5.617412 2.999008 3.325888 4.055283 37 H 2.445813 6.604714 8.071146 5.293668 6.157294 38 H 4.432169 8.173688 9.337264 7.230753 8.160545 39 H 6.776735 9.925437 11.033275 9.501228 10.452849 40 H 7.123164 8.896635 8.801266 9.049873 9.978462 41 H 4.920418 6.861172 6.532631 6.602169 7.519122 42 H 5.270188 6.508273 2.254855 3.352176 3.524763 43 H 4.698184 6.962336 3.828428 2.595861 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618691 6.149696 0.000000 10 N 15.666581 14.235637 13.682881 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401110 12 C 1.323149 2.200119 1.340192 7.188609 14.596805 13 C 3.609627 2.432542 1.452941 4.917428 12.381522 14 C 4.478419 2.869711 2.437497 3.778671 11.382383 15 C 4.911402 3.727335 3.281422 3.578189 10.927078 16 C 5.527338 4.202523 4.193511 3.978685 11.037022 17 C 6.102094 5.145402 5.122082 4.764439 11.227020 18 C 6.364663 5.814765 5.491834 5.028429 11.068622 19 C 5.632754 5.336997 4.737341 4.990457 11.295182 20 C 4.746498 4.253764 3.529218 4.469502 11.371357 21 C 5.770683 4.327788 3.756943 2.409087 9.955449 22 C 7.078455 5.392367 5.045569 1.301664 8.877457 23 C 9.190185 7.256638 7.183302 2.307281 7.767153 24 C 9.293492 7.566186 7.257040 1.377053 6.865391 25 C 10.618739 8.979337 8.586960 2.459685 5.389610 26 C 11.799523 10.040445 9.745697 3.737184 4.831680 27 C 13.031812 11.342228 10.983290 4.876909 3.509229 28 C 13.201966 11.689299 11.194502 5.074799 2.595171 29 C 12.166693 10.801093 10.209800 4.230073 3.509818 30 C 10.841217 9.427659 8.869355 2.846576 4.832466 31 C 14.559375 13.095141 12.565316 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147452 33 H 2.151080 3.228111 2.128638 7.336142 14.520363 34 H 5.849491 4.196438 4.458587 4.075321 11.137875 35 H 7.393978 6.894890 6.575814 5.477548 10.799742 36 H 6.018212 4.873855 4.030771 2.576102 9.735295 37 H 10.051894 8.035403 8.076359 3.350222 7.729823 38 H 11.846281 9.955938 9.788970 4.091125 5.632961 39 H 13.943049 12.180171 11.882055 5.839032 3.491919 40 H 12.479740 11.274123 10.588519 4.862919 3.493084 41 H 10.062843 8.801996 8.150184 2.480893 5.648366 42 H 3.934185 3.308009 2.069213 4.966777 12.171061 43 H 4.155939 2.792359 2.085199 5.148973 12.511059 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612704 1.517837 0.000000 15 C 4.646106 4.114579 2.695600 1.577171 0.000000 16 C 5.023493 5.028166 3.891134 2.589680 1.476576 17 C 5.729958 5.714252 4.985015 3.826620 2.448590 18 C 6.294966 5.848129 5.306482 4.375992 2.812398 19 C 5.792997 4.945951 4.520627 3.905255 2.441833 20 C 4.866037 3.897329 3.187855 2.689580 1.467407 21 C 5.470623 4.786112 2.599130 1.467242 1.586395 22 C 6.606540 6.172158 3.887694 2.619524 2.679760 23 C 8.505419 8.404803 6.089224 4.792683 4.887776 24 C 8.791907 8.376165 6.050645 4.834763 4.713246 25 C 10.189391 9.647156 7.336214 6.189876 5.938326 26 C 11.280066 10.865387 8.500009 7.333259 7.179539 27 C 12.569754 12.058155 9.710942 8.584688 8.345140 28 C 12.873102 12.166503 9.906583 8.852498 8.463558 29 C 11.938607 11.099654 8.935309 7.939734 7.448343 30 C 10.575429 9.796376 7.606626 6.570271 6.119205 31 C 14.268198 13.502956 11.268614 10.247574 9.817597 32 H 1.080240 3.137377 4.463145 4.870843 5.412785 33 H 3.151286 1.079551 2.875823 4.062028 4.425315 34 H 5.110847 5.455473 4.160084 2.758308 2.217691 35 H 7.347039 6.895374 6.352689 5.385865 3.812645 36 H 5.942567 4.881510 2.756790 2.175434 2.211868 37 H 9.280281 9.329270 7.031058 5.733539 5.866024 38 H 11.216821 10.978821 8.584287 7.387199 7.378834 39 H 13.423967 12.994245 10.615643 9.476135 9.294977 40 H 12.359809 11.379288 9.330313 8.420085 7.827143 41 H 9.896455 8.990602 6.912653 5.949625 5.389603 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639114 3.741092 4.073772 3.658353 2.644542 22 C 3.098242 4.146148 4.664311 4.598905 3.857678 23 C 4.748982 5.607441 6.339028 6.638830 6.124098 24 C 4.809766 5.543476 5.970041 6.148291 5.720237 25 C 6.041477 6.588773 6.822957 7.024718 6.759735 26 C 7.159080 7.707333 8.050820 8.348233 8.088518 27 C 8.344848 8.780629 8.989572 9.289141 9.132429 28 C 8.572176 8.888453 8.870370 9.091355 9.043690 29 C 7.673829 7.948286 7.781423 7.900415 7.884842 30 C 6.367261 6.747492 6.681140 6.777096 6.655234 31 C 9.927134 10.166411 10.062767 10.287628 10.315213 32 H 5.548447 6.176933 6.868091 6.524743 5.706275 33 H 5.513162 6.114064 6.002606 4.919993 3.920995 34 H 1.082049 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394927 4.392598 3.714908 2.709141 37 H 5.579775 6.383577 7.202154 7.607325 7.135654 38 H 7.262915 7.902135 8.425127 8.775515 8.434707 39 H 9.230579 9.676661 9.956440 10.306275 10.140986 40 H 8.131031 8.300738 7.946933 7.990735 8.072767 41 H 5.774506 6.114178 5.892958 5.864597 5.764146 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721087 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950451 3.765419 2.422056 30 C 5.133136 4.137118 3.768404 2.486305 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295729 7.319563 9.048612 9.454143 10.879509 33 H 5.003226 6.456384 8.792683 8.603408 9.779687 34 H 2.953773 3.063593 4.300274 4.664208 5.988456 35 H 4.922229 5.323829 6.752782 6.298444 6.962182 36 H 1.085130 2.130200 4.480236 3.913997 4.953057 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288257 4.840342 2.737470 2.738096 2.162736 39 H 8.220316 6.865146 5.070784 4.653168 3.404471 40 H 6.953865 6.157733 5.889771 4.632817 3.404746 41 H 4.484834 3.744486 4.035273 2.679132 2.147664 42 H 2.758846 4.154228 6.486015 6.219159 7.372825 43 H 3.082750 4.119794 6.095447 6.159424 7.451193 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913055 13.228270 13.598819 12.713571 11.341182 33 H 11.051028 12.175636 12.169931 11.034659 9.786562 34 H 6.961554 8.220332 8.621862 7.868449 6.543195 35 H 8.143684 8.961612 8.749842 7.670224 6.702888 36 H 6.254992 7.325197 7.327616 6.258526 4.970867 37 H 2.922596 4.252579 5.282392 5.303584 4.304204 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735865 9.783578 8.717118 7.449068 43 H 8.517903 9.746554 10.031487 9.150090 7.832241 31 32 33 34 35 31 C 0.000000 32 H 15.006334 0.000000 33 H 13.458682 4.166948 0.000000 34 H 10.008329 5.504247 6.080765 0.000000 35 H 9.851821 7.882508 6.997021 4.191178 0.000000 36 H 8.645737 6.865465 4.864491 3.963298 5.177164 37 H 6.622023 9.745327 9.771024 5.005285 7.556364 38 H 4.582951 11.781793 11.257494 6.905981 8.587812 39 H 2.675670 14.045801 13.147914 9.025639 9.915806 40 H 2.676301 13.175513 11.220888 8.449639 7.757578 41 H 4.595917 10.706316 8.914779 6.106160 5.945006 42 H 11.092400 5.195673 2.573301 4.785175 6.271879 43 H 11.396397 4.810911 3.530607 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591398 2.279751 0.000000 39 H 8.313976 4.705975 2.453818 0.000000 40 H 6.590313 6.321178 4.956552 4.303159 0.000000 41 H 4.194378 4.776270 4.296246 4.955347 2.475364 42 H 2.491823 7.491430 8.824383 10.690021 8.997286 43 H 3.227439 6.971396 8.518698 10.596888 9.608736 41 42 43 41 H 0.000000 42 H 6.657318 0.000000 43 H 7.234704 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258411 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8522292591 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8180818647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000009 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3452 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3421 2684. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001309 -0.000000295 -0.000000118 2 9 -0.000000185 -0.000001655 0.000000046 3 9 -0.000001259 0.000001108 0.000000112 4 8 0.000001123 0.000000690 -0.000000117 5 1 0.000001224 0.000000802 -0.000000092 6 7 0.000000061 0.000002032 -0.000000008 7 7 0.000000996 0.000001444 -0.000000119 8 7 0.000000204 0.000001809 -0.000000020 9 7 0.000000030 -0.000000117 0.000000029 10 7 -0.000001015 -0.000001950 0.000000073 11 6 0.000000571 0.000001600 -0.000000038 12 6 -0.000000141 0.000002072 0.000000030 13 6 0.000000256 0.000001745 -0.000000074 14 6 0.000000268 0.000000635 -0.000000037 15 6 -0.000000129 0.000000513 -0.000000052 16 6 0.000000020 -0.000000515 0.000000036 17 6 -0.000000643 -0.000001010 0.000000022 18 6 -0.000001261 -0.000000883 0.000000098 19 6 -0.000001393 -0.000000144 0.000000126 20 6 -0.000001054 0.000000421 0.000000128 21 6 0.000000087 0.000000591 0.000000007 22 6 0.000000397 0.000000048 -0.000000049 23 6 0.000001246 -0.000000696 -0.000000121 24 6 0.000000453 -0.000000605 -0.000000012 25 6 0.000000185 -0.000000857 -0.000000029 26 6 0.000000661 -0.000001222 -0.000000085 27 6 0.000000331 -0.000001552 -0.000000010 28 6 -0.000000432 -0.000001457 -0.000000011 29 6 -0.000000888 -0.000001046 0.000000024 30 6 -0.000000603 -0.000000842 0.000000052 31 6 -0.000000781 -0.000001700 0.000000193 32 1 0.000001056 0.000001446 -0.000000109 33 1 -0.000000707 0.000002389 0.000000068 34 1 0.000000601 -0.000000660 -0.000000052 35 1 -0.000001662 -0.000001341 0.000000160 36 1 -0.000000409 0.000000902 0.000000047 37 1 0.000001642 -0.000001043 -0.000000154 38 1 0.000001252 -0.000001281 -0.000000097 39 1 0.000000703 -0.000001777 -0.000000045 40 1 -0.000001523 -0.000001016 0.000000143 41 1 -0.000000967 -0.000000530 0.000000087 42 1 -0.000000314 0.000001910 0.000000025 43 1 0.000000688 0.000002036 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000029 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= -1.36D-12 DEPred=-5.07D-11 R= 2.69D-02 Trust test= 2.69D-02 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.73349906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78287 0.21713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 -0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 -0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 0.00000 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-0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000007 0.000004 NO Predicted change in Energy=-3.328364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726236 5.241569 7.313079 2 9 0 -1.081850 8.017183 3.886813 3 9 0 3.941662 9.708350 4.064336 4 8 0 3.113912 5.632918 4.849584 5 1 0 3.282489 5.418423 3.910391 6 7 0 5.207441 7.486111 0.927569 7 7 0 4.350378 6.048698 2.434536 8 7 0 4.957709 7.084144 3.062223 9 7 0 2.066874 7.504840 8.473770 10 7 0 -0.539462 9.410682 15.374395 11 6 0 4.524240 6.338768 1.157630 12 6 0 5.457646 7.928353 2.149266 13 6 0 4.960711 7.154523 4.513455 14 6 0 3.562372 6.916846 5.053814 15 6 0 2.450004 8.030572 4.955215 16 6 0 1.092099 7.559614 4.616736 17 6 0 0.152599 8.435573 4.211241 18 6 0 0.395060 9.854194 4.354221 19 6 0 1.684735 10.264443 4.333331 20 6 0 2.693059 9.394717 4.472185 21 6 0 3.118949 7.538276 6.306810 22 6 0 2.337674 6.872034 7.368984 23 6 0 1.066140 5.465781 8.879130 24 6 0 1.345594 6.720382 9.345926 25 6 0 0.942363 7.281873 10.649962 26 6 0 0.409106 6.470525 11.659448 27 6 0 0.024248 7.012886 12.874896 28 6 0 0.175044 8.386304 13.099523 29 6 0 0.713317 9.206744 12.102121 30 6 0 1.092567 8.653104 10.889389 31 6 0 -0.220018 8.952806 14.357640 32 1 0 4.145260 5.699395 0.373732 33 1 0 5.983060 8.833413 2.414290 34 1 0 0.855992 6.507977 4.712358 35 1 0 -0.443579 10.491719 4.629324 36 1 0 3.764658 8.310639 6.711805 37 1 0 0.507917 4.673849 9.356458 38 1 0 0.300664 5.402577 11.506639 39 1 0 -0.386340 6.377463 13.651131 40 1 0 0.830760 10.269913 12.278293 41 1 0 1.509782 9.282264 10.112442 42 1 0 5.360177 8.120804 4.807215 43 1 0 5.603753 6.364749 4.909695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227684 0.000000 3 F 5.951014 5.303511 0.000000 4 O 2.854401 4.920983 4.232131 0.000000 5 H 3.745862 5.079525 4.343003 0.978013 0.000000 6 N 7.611274 6.970965 4.047202 4.816575 4.108284 7 N 5.598014 5.957612 4.026953 2.744846 1.927636 8 N 5.648653 6.166586 2.987145 2.949629 2.510056 9 N 2.566249 5.587230 5.273841 4.211307 5.162876 10 N 9.354128 11.584496 12.169080 11.763940 12.726697 11 C 6.849980 6.457071 4.488031 4.014695 3.157004 12 C 6.914275 6.766977 3.022266 4.248980 3.759337 13 C 4.686055 6.135911 2.786073 2.416388 2.488806 14 C 3.358903 4.913394 2.985870 1.375245 1.905524 15 C 3.723158 3.689940 2.415294 2.490116 2.933941 16 C 3.611887 2.338421 3.611401 2.802518 3.143474 17 C 4.722223 1.343193 3.999818 4.126952 4.357742 18 C 5.639430 2.402986 3.561416 5.045464 5.311336 19 C 5.840367 3.592151 2.339940 4.874433 5.120118 20 C 5.123872 4.060812 1.350450 3.804035 4.058812 21 C 2.868291 4.871596 3.227191 2.398734 3.203645 22 C 1.742239 5.012986 4.640923 2.912959 3.868789 23 C 1.714210 6.003894 7.032088 4.523112 5.440847 24 C 2.542488 6.113599 6.600206 4.952435 5.915378 25 C 3.988996 7.097767 7.632434 6.409295 7.373632 26 C 4.704900 8.064053 8.980433 7.375080 8.331334 27 C 6.080143 9.111404 10.011874 8.709533 9.670615 28 C 6.765980 9.305378 9.877743 9.180390 10.144194 29 C 6.299488 8.492877 8.676393 8.434120 9.383840 30 C 4.982981 7.359928 7.470758 7.048872 7.997833 31 C 8.196769 10.547812 11.128456 10.608481 11.571708 32 H 7.363139 6.710928 5.452864 4.593620 3.651202 33 H 7.417548 7.262748 2.766852 4.940227 4.603646 34 H 3.020738 2.591227 4.492625 2.425441 2.778159 35 H 6.282890 2.661210 4.490347 6.025961 6.335517 36 H 3.733080 5.617414 2.999003 3.325888 4.055283 37 H 2.445813 6.604715 8.071143 5.293669 6.157295 38 H 4.432169 8.173693 9.337259 7.230753 8.160546 39 H 6.776735 9.925437 11.033270 9.501228 10.452850 40 H 7.123164 8.896617 8.801258 9.049874 9.978462 41 H 4.920417 6.861155 6.532624 6.602169 7.519122 42 H 5.270188 6.508271 2.254852 3.352176 3.524761 43 H 4.698183 6.962335 3.828426 2.595862 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618693 6.149696 0.000000 10 N 15.666577 14.235639 13.682882 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401109 12 C 1.323149 2.200119 1.340192 7.188606 14.596803 13 C 3.609627 2.432542 1.452941 4.917430 12.381526 14 C 4.478416 2.869713 2.437497 3.778671 11.382384 15 C 4.911398 3.727341 3.281422 3.578186 10.927073 16 C 5.527332 4.202528 4.193510 3.978681 11.037014 17 C 6.102083 5.145406 5.122079 4.764438 11.227012 18 C 6.364650 5.814768 5.491830 5.028431 11.068617 19 C 5.632744 5.337001 4.737339 4.990459 11.295178 20 C 4.746493 4.253770 3.529218 4.469500 11.371351 21 C 5.770680 4.327790 3.756943 2.409087 9.955450 22 C 7.078452 5.392369 5.045569 1.301664 8.877457 23 C 9.190181 7.256639 7.183302 2.307281 7.767153 24 C 9.293489 7.566188 7.257040 1.377053 6.865391 25 C 10.618735 8.979338 8.586961 2.459685 5.389610 26 C 11.799519 10.040446 9.745696 3.737183 4.831681 27 C 13.031809 11.342230 10.983290 4.876909 3.509230 28 C 13.201963 11.689301 11.194503 5.074799 2.595171 29 C 12.166690 10.801096 10.209802 4.230073 3.509818 30 C 10.841214 9.427662 8.869357 2.846576 4.832466 31 C 14.559372 13.095143 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147451 33 H 2.151080 3.228111 2.128638 7.336138 14.520360 34 H 5.849486 4.196444 4.458587 4.075315 11.137864 35 H 7.393963 6.894893 6.575811 5.477553 10.799740 36 H 6.018210 4.873857 4.030771 2.576103 9.735297 37 H 10.051891 8.035404 8.076358 3.350222 7.729823 38 H 11.846277 9.955938 9.788968 4.091124 5.632962 39 H 13.943045 12.180172 11.882055 5.839032 3.491919 40 H 12.479736 11.274126 10.588521 4.862920 3.493084 41 H 10.062840 8.801999 8.150186 2.480894 5.648366 42 H 3.934185 3.308009 2.069213 4.966779 12.171065 43 H 4.155940 2.792355 2.085199 5.148976 12.511065 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612701 1.517837 0.000000 15 C 4.646107 4.114573 2.695601 1.577172 0.000000 16 C 5.023492 5.028159 3.891134 2.589679 1.476576 17 C 5.729955 5.714241 4.985014 3.826620 2.448590 18 C 6.294961 5.848117 5.306481 4.375993 2.812398 19 C 5.792996 4.945940 4.520627 3.905256 2.441834 20 C 4.866038 3.897322 3.187855 2.689581 1.467407 21 C 5.470623 4.786109 2.599130 1.467242 1.586396 22 C 6.606540 6.172155 3.887694 2.619524 2.679760 23 C 8.505418 8.404800 6.089224 4.792683 4.887775 24 C 8.791906 8.376162 6.050647 4.834763 4.713244 25 C 10.189390 9.647153 7.336216 6.189876 5.938323 26 C 11.280065 10.865385 8.500010 7.333259 7.179537 27 C 12.569753 12.058152 9.710943 8.584688 8.345138 28 C 12.873100 12.166500 9.906586 8.852498 8.463554 29 C 11.938606 11.099652 8.935313 7.939734 7.448337 30 C 10.575427 9.796373 7.606630 6.570271 6.119199 31 C 14.268197 13.502954 11.268618 10.247574 9.817593 32 H 1.080240 3.137377 4.463145 4.870843 5.412787 33 H 3.151287 1.079551 2.875824 4.062025 4.425306 34 H 5.110848 5.455468 4.160084 2.758308 2.217691 35 H 7.347033 6.895361 6.352689 5.385867 3.812646 36 H 5.942567 4.881508 2.756790 2.175434 2.211868 37 H 9.280279 9.329267 7.031059 5.733539 5.866023 38 H 11.216819 10.978818 8.584286 7.387198 7.378833 39 H 13.423966 12.994242 10.615644 9.476134 9.294976 40 H 12.359807 11.379286 9.330319 8.420086 7.827136 41 H 9.896454 8.990600 6.912659 5.949626 5.389596 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904358 3.175873 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741093 4.073775 3.658356 2.644542 22 C 3.098241 4.146149 4.664314 4.598909 3.857677 23 C 4.748981 5.607442 6.339032 6.638833 6.124097 24 C 4.809762 5.543474 5.970043 6.148292 5.720234 25 C 6.041472 6.588769 6.822956 7.024718 6.759732 26 C 7.159077 7.707333 8.050823 8.348235 8.088515 27 C 8.344844 8.780627 8.989573 9.289142 9.132426 28 C 8.572169 8.888446 8.870367 9.091352 9.043685 29 C 7.673819 7.948276 7.781416 7.900409 7.884835 30 C 6.367252 6.747482 6.681134 6.777091 6.655228 31 C 9.927126 10.166404 10.062763 10.287625 10.315208 32 H 5.548449 6.176932 6.868088 6.524743 5.706278 33 H 5.513150 6.114049 6.002588 4.919976 3.920982 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394929 4.392602 3.714912 2.709141 37 H 5.579773 6.383578 7.202158 7.607328 7.135653 38 H 7.262915 7.902140 8.425134 8.775519 8.434706 39 H 9.230577 9.676661 9.956444 10.306277 10.140984 40 H 8.131019 8.300724 7.946922 7.990727 8.072759 41 H 5.774493 6.114164 5.892947 5.864589 5.764138 42 H 4.309026 5.251013 5.278468 4.281195 2.974663 43 H 4.676382 5.872923 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279627 5.973846 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950450 3.765419 2.422056 30 C 5.133137 4.137119 3.768403 2.486305 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295729 7.319563 9.048610 9.454142 10.879508 33 H 5.003221 6.456379 8.792679 8.603404 9.779683 34 H 2.953771 3.063590 4.300270 4.664202 5.988448 35 H 4.922234 5.323836 6.752789 6.298449 6.962186 36 H 1.085130 2.130200 4.480236 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288256 4.840341 2.737471 2.738095 2.162735 39 H 8.220316 6.865145 5.070784 4.653168 3.404471 40 H 6.953866 6.157733 5.889770 4.632817 3.404746 41 H 4.484836 3.744486 4.035272 2.679132 2.147664 42 H 2.758846 4.154229 6.486016 6.219161 7.372828 43 H 3.082750 4.119795 6.095448 6.159427 7.451198 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598818 12.713569 11.341180 33 H 11.051024 12.175632 12.169928 11.034656 9.786558 34 H 6.961549 8.220325 8.621852 7.868436 6.543183 35 H 8.143692 8.961618 8.749842 7.670219 6.702885 36 H 6.254991 7.325197 7.327618 6.258529 4.970871 37 H 2.922597 4.252580 5.282392 5.303583 4.304202 38 H 1.084262 2.131109 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735867 9.783581 8.717123 7.449073 43 H 8.517905 9.746558 10.031493 9.150098 7.832248 31 32 33 34 35 31 C 0.000000 32 H 15.006332 0.000000 33 H 13.458678 4.166948 0.000000 34 H 10.008318 5.504250 6.080756 0.000000 35 H 9.851820 7.882504 6.997002 4.191179 0.000000 36 H 8.645739 6.865466 4.864487 3.963296 5.177171 37 H 6.622022 9.745325 9.771021 5.005281 7.556371 38 H 4.582951 11.781792 11.257489 6.905979 8.587824 39 H 2.675670 14.045800 13.147910 9.025634 9.915814 40 H 2.676301 13.175511 11.220885 8.449625 7.757568 41 H 4.595917 10.706314 8.914775 6.106146 5.944997 42 H 11.092404 5.195673 2.573302 4.785175 6.271879 43 H 11.396404 4.810910 3.530612 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591396 2.279754 0.000000 39 H 8.313976 4.705976 2.453818 0.000000 40 H 6.590318 6.321176 4.956552 4.303159 0.000000 41 H 4.194384 4.776268 4.296246 4.955347 2.475364 42 H 2.491823 7.491431 8.824382 10.690021 8.997293 43 H 3.227439 6.971397 8.518697 10.596890 9.608746 41 42 43 41 H 0.000000 42 H 6.657325 0.000000 43 H 7.234713 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258413 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8524305033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8182831044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000003 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2486 1673. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001306 -0.000000280 -0.000000105 2 9 -0.000000221 -0.000001663 0.000000038 3 9 -0.000001177 0.000001169 0.000000082 4 8 0.000001109 0.000000646 -0.000000104 5 1 0.000001221 0.000000762 -0.000000117 6 7 0.000000116 0.000001984 -0.000000033 7 7 0.000000635 0.000001544 -0.000000068 8 7 0.000000321 0.000001715 -0.000000025 9 7 0.000000044 -0.000000132 -0.000000014 10 7 -0.000001014 -0.000001954 0.000000157 11 6 0.000000814 0.000001623 -0.000000037 12 6 -0.000000215 0.000002098 -0.000000032 13 6 0.000000241 0.000001696 0.000000001 14 6 0.000000333 0.000000843 -0.000000070 15 6 -0.000000214 0.000000236 0.000000147 16 6 -0.000000031 -0.000000468 -0.000000038 17 6 -0.000000475 -0.000001052 -0.000000002 18 6 -0.000001237 -0.000000741 0.000000146 19 6 -0.000001583 -0.000000294 0.000000159 20 6 -0.000001030 0.000000551 0.000000008 21 6 0.000000034 0.000000589 0.000000001 22 6 0.000000383 0.000000099 -0.000000038 23 6 0.000001201 -0.000000705 -0.000000108 24 6 0.000000492 -0.000000607 -0.000000053 25 6 0.000000184 -0.000000876 -0.000000022 26 6 0.000000610 -0.000001224 -0.000000049 27 6 0.000000324 -0.000001401 -0.000000008 28 6 -0.000000451 -0.000001428 0.000000104 29 6 -0.000000919 -0.000001130 0.000000186 30 6 -0.000000582 -0.000000814 0.000000067 31 6 -0.000000707 -0.000001771 -0.000000128 32 1 0.000001051 0.000001461 -0.000000094 33 1 -0.000000693 0.000002367 0.000000059 34 1 0.000000606 -0.000000641 -0.000000067 35 1 -0.000001622 -0.000001358 0.000000183 36 1 -0.000000388 0.000000915 0.000000046 37 1 0.000001647 -0.000001062 -0.000000145 38 1 0.000001208 -0.000001290 -0.000000125 39 1 0.000000674 -0.000001777 -0.000000082 40 1 -0.000001469 -0.000001043 0.000000140 41 1 -0.000000922 -0.000000531 0.000000086 42 1 -0.000000294 0.000001914 0.000000025 43 1 0.000000692 0.000002033 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000047 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 4.09D-12 DEPred=-3.33D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.62772223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00001 -0.00001 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94936 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 -0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11312 -0.00000 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1.28433 D78 -1.87405 -0.00000 0.00000 -0.00003 -0.00003 -1.87409 D79 -2.66980 -0.00000 0.00000 -0.00003 -0.00003 -2.66983 D80 0.45497 -0.00000 0.00000 -0.00003 -0.00003 0.45494 D81 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D82 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D83 -3.12199 -0.00000 0.00000 -0.00001 -0.00001 -3.12199 D84 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D85 -2.95251 -0.00000 0.00000 -0.00005 -0.00005 -2.95256 D86 0.18969 -0.00000 0.00000 -0.00005 -0.00005 0.18963 D87 0.19964 -0.00000 0.00000 -0.00006 -0.00006 0.19958 D88 -2.94136 -0.00000 0.00000 -0.00006 -0.00006 -2.94141 D89 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D90 0.02181 -0.00000 0.00000 -0.00001 -0.00001 0.02180 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00898 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.026555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726199 5.241589 7.313066 2 9 0 -1.081867 8.017126 3.886770 3 9 0 3.941617 9.708355 4.064296 4 8 0 3.113925 5.632921 4.849596 5 1 0 3.282502 5.418426 3.910403 6 7 0 5.207501 7.486106 0.927587 7 7 0 4.350388 6.048718 2.434549 8 7 0 4.957723 7.084161 3.062239 9 7 0 2.066857 7.504850 8.473769 10 7 0 -0.539392 9.410668 15.374432 11 6 0 4.524280 6.338773 1.157644 12 6 0 5.457689 7.928354 2.149284 13 6 0 4.960706 7.154550 4.513471 14 6 0 3.562364 6.916860 5.053816 15 6 0 2.449982 8.030565 4.955193 16 6 0 1.092085 7.559587 4.616704 17 6 0 0.152574 8.435532 4.211205 18 6 0 0.395015 9.854157 4.354189 19 6 0 1.684684 10.264420 4.333300 20 6 0 2.693021 9.394710 4.472155 21 6 0 3.118918 7.538295 6.306802 22 6 0 2.337648 6.872049 7.368977 23 6 0 1.066112 5.465796 8.879121 24 6 0 1.345578 6.720392 9.345924 25 6 0 0.942361 7.281878 10.649967 26 6 0 0.409048 6.470539 11.659430 27 6 0 0.024207 7.012895 12.874885 28 6 0 0.175079 8.386300 13.099544 29 6 0 0.713408 9.206731 12.102165 30 6 0 1.092639 8.653095 10.889425 31 6 0 -0.219964 8.952797 14.357669 32 1 0 4.145305 5.699399 0.373745 33 1 0 5.983111 8.833409 2.414311 34 1 0 0.855993 6.507946 4.712322 35 1 0 -0.443632 10.491671 4.629296 36 1 0 3.764611 8.310672 6.711796 37 1 0 0.507891 4.673863 9.356448 38 1 0 0.300543 5.402600 11.506596 39 1 0 -0.386426 6.377479 13.651101 40 1 0 0.830910 10.269888 12.278361 41 1 0 1.509897 9.282250 10.112496 42 1 0 5.360156 8.120839 4.807228 43 1 0 5.603753 6.364787 4.909725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227652 0.000000 3 F 5.951015 5.303505 0.000000 4 O 2.854402 4.920989 4.232130 0.000000 5 H 3.745860 5.079519 4.342995 0.978013 0.000000 6 N 7.611285 6.971004 4.047196 4.816587 4.108298 7 N 5.598013 5.957597 4.026923 2.744845 1.927639 8 N 5.648659 6.166597 2.987136 2.949632 2.510063 9 N 2.566248 5.587258 5.273861 4.211306 5.162873 10 N 9.354130 11.584585 12.169110 11.763939 12.726697 11 C 6.849984 6.457080 4.488006 4.014702 3.157013 12 C 6.914287 6.767018 3.022275 4.248991 3.759350 13 C 4.686063 6.135917 2.786076 2.416388 2.488812 14 C 3.358906 4.913396 2.985871 1.375246 1.905523 15 C 3.723146 3.689941 2.415296 2.490114 2.933931 16 C 3.611867 2.338421 3.611397 2.802519 3.143463 17 C 4.722193 1.343193 3.999813 4.126956 4.357736 18 C 5.639396 2.402987 3.561416 5.045466 5.311331 19 C 5.840339 3.592148 2.339940 4.874430 5.120110 20 C 5.123860 4.060812 1.350449 3.804034 4.058804 21 C 2.868291 4.871594 3.227201 2.398734 3.203643 22 C 1.742239 5.012988 4.640933 2.912958 3.868786 23 C 1.714210 6.003888 7.032097 4.523112 5.440845 24 C 2.542488 6.113622 6.600223 4.952435 5.915376 25 C 3.988996 7.097811 7.632457 6.409294 7.373631 26 C 4.704900 8.064056 8.980454 7.375080 8.331332 27 C 6.080143 9.111427 10.011898 8.709532 9.670613 28 C 6.765982 9.305451 9.877771 9.180389 10.144193 29 C 6.299490 8.492991 8.676423 8.434119 9.383840 30 C 4.982983 7.360035 7.470786 7.048871 7.997833 31 C 8.196771 10.547895 11.128484 10.608480 11.571707 32 H 7.363140 6.710926 5.452832 4.593626 3.651209 33 H 7.417565 7.262807 2.766889 4.940239 4.603660 34 H 3.020726 2.591228 4.492620 2.425442 2.778143 35 H 6.282845 2.661214 4.490347 6.025959 6.335511 36 H 3.733085 5.617409 2.999018 3.325888 4.055283 37 H 2.445812 6.604704 8.071150 5.293668 6.157292 38 H 4.432169 8.173650 9.337279 7.230755 8.160544 39 H 6.776734 9.925435 11.033292 9.501227 10.452847 40 H 7.123166 8.896767 8.801289 9.049871 9.978462 41 H 4.920421 6.861301 6.532653 6.602168 7.519124 42 H 5.270195 6.508277 2.254863 3.352176 3.524766 43 H 4.698196 6.962339 3.828432 2.595860 2.698601 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173668 6.618686 6.149694 0.000000 10 N 15.666590 14.235631 13.682872 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805404 15.401115 12 C 1.323149 2.200119 1.340192 7.188616 14.596806 13 C 3.609627 2.432543 1.452941 4.917421 12.381503 14 C 4.478424 2.869705 2.437497 3.778671 11.382381 15 C 4.911412 3.727319 3.281421 3.578202 10.927102 16 C 5.527353 4.202506 4.193512 3.978709 11.037071 17 C 6.102118 5.145389 5.122088 4.764462 11.227080 18 C 6.364691 5.814753 5.491841 5.028443 11.068674 19 C 5.632775 5.336982 4.737344 4.990467 11.295220 20 C 4.746508 4.253747 3.529217 4.469516 11.371385 21 C 5.770690 4.327782 3.756944 2.409086 9.955447 22 C 7.078462 5.392362 5.045570 1.301664 8.877457 23 C 9.190194 7.256637 7.183305 2.307280 7.767156 24 C 9.293502 7.566183 7.257039 1.377053 6.865391 25 C 10.618748 8.979333 8.586958 2.459684 5.389611 26 C 11.799533 10.040444 9.745700 3.737187 4.831680 27 C 13.031823 11.342226 10.983291 4.876912 3.509229 28 C 13.201976 11.689294 11.194496 5.074798 2.595171 29 C 12.166702 10.801086 10.209788 4.230069 3.509818 30 C 10.841226 9.427652 8.869344 2.846571 4.832466 31 C 14.559384 13.095135 12.565309 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147461 33 H 2.151080 3.228111 2.128638 7.336153 14.520365 34 H 5.849499 4.196419 4.458586 4.075351 11.137929 35 H 7.394009 6.894880 6.575821 5.477556 10.799800 36 H 6.018216 4.873850 4.030771 2.576094 9.735280 37 H 10.051903 8.035402 8.076361 3.350222 7.729829 38 H 11.846294 9.955940 9.788981 4.091132 5.632960 39 H 13.943059 12.180169 11.882060 5.839036 3.491919 40 H 12.479747 11.274113 10.588501 4.862914 3.493085 41 H 10.062851 8.801987 8.150167 2.480884 5.648366 42 H 3.934184 3.308008 2.069213 4.966768 12.171037 43 H 4.155935 2.792368 2.085200 5.148959 12.511023 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612711 1.517836 0.000000 15 C 4.646101 4.114593 2.695599 1.577169 0.000000 16 C 5.023489 5.028185 3.891136 2.589680 1.476577 17 C 5.729960 5.714280 4.985018 3.826621 2.448591 18 C 6.294970 5.848161 5.306485 4.375991 2.812398 19 C 5.792996 4.945978 4.520627 3.905251 2.441831 20 C 4.866029 3.897347 3.187855 2.689578 1.467408 21 C 5.470623 4.786120 2.599130 1.467243 1.586395 22 C 6.606542 6.172165 3.887692 2.619525 2.679763 23 C 8.505423 8.404811 6.089224 4.792685 4.887775 24 C 8.791911 8.376172 6.050640 4.834763 4.713255 25 C 10.189395 9.647161 7.336204 6.189876 5.938341 26 C 11.280071 10.865398 8.500011 7.333263 7.179546 27 C 12.569758 12.058163 9.710939 8.584690 8.345151 28 C 12.873107 12.166506 9.906567 8.852497 8.463579 29 C 11.938612 11.099653 8.935282 7.939729 7.448373 30 C 10.575434 9.796375 7.606600 6.570266 6.119234 31 C 14.268203 13.502958 11.268596 10.247572 9.817620 32 H 1.080240 3.137377 4.463146 4.870841 5.412774 33 H 3.151286 1.079552 2.875822 4.062039 4.425341 34 H 5.110840 5.455486 4.160085 2.758310 2.217692 35 H 7.347045 6.895407 6.352689 5.385861 3.812643 36 H 5.942565 4.881516 2.756791 2.175435 2.211868 37 H 9.280285 9.329278 7.031059 5.733541 5.866021 38 H 11.216826 10.978837 8.584302 7.387208 7.378832 39 H 13.423971 12.994256 10.615646 9.476139 9.294984 40 H 12.359813 11.379282 9.330277 8.420077 7.827180 41 H 9.896460 8.990597 6.912617 5.949617 5.389642 42 H 4.146553 2.666688 1.086080 2.177712 2.915332 43 H 3.904362 3.175863 1.092818 2.119626 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783454 2.388954 1.353513 0.000000 20 C 2.439584 2.728001 2.346453 1.338813 0.000000 21 C 2.639116 3.741090 4.073765 3.658345 2.644541 22 C 3.098248 4.146148 4.664304 4.598899 3.857679 23 C 4.748983 5.607434 6.339014 6.638819 6.124097 24 C 4.809785 5.543491 5.970048 6.148294 5.720246 25 C 6.041507 6.588803 6.822978 7.024733 6.759751 26 C 7.159089 7.707336 8.050815 8.348231 8.088525 27 C 8.344867 8.780645 8.989579 9.289148 9.132442 28 C 8.572219 8.888503 8.870413 9.091385 9.043715 29 C 7.673892 7.948366 7.781495 7.900465 7.884876 30 C 6.367322 6.747568 6.681208 6.777142 6.655267 31 C 9.927180 10.166468 10.062816 10.287663 10.315239 32 H 5.548437 6.176927 6.868087 6.524734 5.706261 33 H 5.513192 6.114106 6.002655 4.920039 3.921029 34 H 1.082049 2.112227 3.396747 3.865422 3.430126 35 H 3.309940 2.181277 1.088777 2.160783 3.326651 36 H 3.477921 4.394923 4.392588 3.714898 2.709139 37 H 5.579773 6.383567 7.202138 7.607311 7.135651 38 H 7.262903 7.902107 8.425095 8.775495 8.434706 39 H 9.230586 9.676660 9.956432 10.306271 10.140994 40 H 8.131109 8.300843 7.947033 7.990804 8.072810 41 H 5.774588 6.114286 5.893059 5.864667 5.764190 42 H 4.309030 5.251018 5.278472 4.281196 2.974665 43 H 4.676382 5.872926 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864795 3.588827 2.539559 1.475933 0.000000 26 C 6.093778 4.721091 3.028425 2.508351 1.400610 27 C 7.279629 5.973849 4.409672 3.779569 2.421904 28 C 7.451620 6.309442 5.209150 4.270243 2.794440 29 C 6.492795 5.521953 4.950455 3.765420 2.422057 30 C 5.133130 4.137116 3.768408 2.486306 1.400057 31 C 8.829802 7.727400 6.620245 5.705448 4.229660 32 H 6.295726 7.319563 9.048615 9.454147 10.879514 33 H 5.003240 6.456396 8.792694 8.603419 9.779695 34 H 2.953779 3.063607 4.300284 4.664235 5.988494 35 H 4.922216 5.323817 6.752759 6.298444 6.962200 36 H 1.085130 2.130198 4.480236 3.913993 4.953050 37 H 4.931813 3.482826 1.080097 2.211359 2.943416 38 H 6.288266 4.840348 2.737465 2.738097 2.162736 39 H 8.220321 6.865149 5.070781 4.653169 3.404471 40 H 6.953855 6.157729 5.889775 4.632817 3.404746 41 H 4.484823 3.744481 4.035279 2.679132 2.147664 42 H 2.758846 4.154226 6.486015 6.219153 7.372813 43 H 3.082750 4.119791 6.095447 6.159413 7.451175 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788163 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913058 13.228274 13.598827 12.713581 11.341191 33 H 11.051044 12.175649 12.169936 11.034657 9.786562 34 H 6.961570 8.220357 8.621911 7.868516 6.543261 35 H 8.143669 8.961612 8.749885 7.670305 6.702962 36 H 6.254996 7.325197 7.327604 6.258501 4.970842 37 H 2.922591 4.252578 5.282397 5.303592 4.304212 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407859 3.872069 40 H 3.872480 3.408022 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735861 9.783558 8.717084 7.449035 43 H 8.517902 9.746545 10.031458 9.150044 7.832197 31 32 33 34 35 31 C 0.000000 32 H 15.006342 0.000000 33 H 13.458685 4.166948 0.000000 34 H 10.008381 5.504232 6.080787 0.000000 35 H 9.851873 7.882507 6.997071 4.191179 0.000000 36 H 8.645723 6.865462 4.864502 3.963303 5.177148 37 H 6.622028 9.745330 9.771035 5.005291 7.556338 38 H 4.582951 11.781794 11.257517 6.905974 8.587764 39 H 2.675670 14.045803 13.147930 9.025652 9.915787 40 H 2.676301 13.175525 11.220879 8.449721 7.757696 41 H 4.595917 10.706328 8.914772 6.106245 5.945121 42 H 11.092377 5.195671 2.573301 4.785177 6.271878 43 H 11.396364 4.810917 3.530595 4.754018 7.326709 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591415 2.279735 0.000000 39 H 8.313982 4.705971 2.453817 0.000000 40 H 6.590279 6.321188 4.956551 4.303159 0.000000 41 H 4.194336 4.776281 4.296246 4.955347 2.475363 42 H 2.491824 7.491431 8.824401 10.690024 8.997240 43 H 3.227441 6.971397 8.518717 10.596889 9.608675 41 42 43 41 H 0.000000 42 H 6.657270 0.000000 43 H 7.234644 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258400 0.0643659 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8514163503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8172689776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000022 -0.000030 0.000018 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3309 2665. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2293 1522. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001262 -0.000000346 -0.000000163 2 9 -0.000000131 -0.000001630 0.000000046 3 9 -0.000001075 0.000001156 0.000000073 4 8 0.000001200 0.000000853 -0.000000177 5 1 0.000001249 0.000000789 -0.000000072 6 7 0.000000082 0.000002033 0.000000091 7 7 0.000001163 0.000001326 -0.000000193 8 7 0.000000209 0.000001908 0.000000187 9 7 0.000000021 -0.000000106 -0.000000027 10 7 -0.000001052 -0.000001887 0.000000139 11 6 0.000000436 0.000001619 -0.000000077 12 6 -0.000000198 0.000002085 -0.000000180 13 6 0.000000295 0.000001838 -0.000000120 14 6 -0.000000023 0.000000120 0.000000011 15 6 -0.000000019 0.000000827 -0.000000165 16 6 0.000000012 -0.000000507 0.000000111 17 6 -0.000000694 -0.000001055 0.000000063 18 6 -0.000001227 -0.000000938 0.000000100 19 6 -0.000001443 0.000000083 0.000000047 20 6 -0.000001284 0.000000134 0.000000300 21 6 0.000000283 0.000000632 -0.000000105 22 6 0.000000358 0.000000062 0.000000092 23 6 0.000001318 -0.000000766 -0.000000174 24 6 0.000000450 -0.000000550 -0.000000034 25 6 0.000000163 -0.000000868 -0.000000022 26 6 0.000000660 -0.000001269 -0.000000078 27 6 0.000000324 -0.000001467 0.000000059 28 6 -0.000000467 -0.000001406 0.000000063 29 6 -0.000000916 -0.000001055 0.000000059 30 6 -0.000000602 -0.000000790 0.000000070 31 6 -0.000000694 -0.000001854 0.000000006 32 1 0.000001062 0.000001442 -0.000000092 33 1 -0.000000720 0.000002390 0.000000115 34 1 0.000000618 -0.000000622 -0.000000043 35 1 -0.000001653 -0.000001361 0.000000127 36 1 -0.000000423 0.000000867 0.000000086 37 1 0.000001620 -0.000001014 -0.000000148 38 1 0.000001277 -0.000001270 -0.000000095 39 1 0.000000721 -0.000001773 -0.000000062 40 1 -0.000001537 -0.000001034 0.000000127 41 1 -0.000000979 -0.000000539 0.000000070 42 1 -0.000000342 0.000001909 0.000000024 43 1 0.000000692 0.000002034 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000066 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= 8.19D-12 DEPred=-3.03D-11 R=-2.70D-01 Trust test=-2.70D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-9.31119600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41078 0.58922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 0.00000 2.98042 R22 2.77269 0.00000 -0.00000 0.00000 -0.00000 2.77269 R23 2.79033 -0.00000 -0.00000 0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 -0.00000 0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 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-0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000032 0.000004 NO Predicted change in Energy=-3.994945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726223 5.241576 7.313074 2 9 0 -1.081859 8.017163 3.886802 3 9 0 3.941642 9.708351 4.064315 4 8 0 3.113916 5.632919 4.849587 5 1 0 3.282493 5.418425 3.910394 6 7 0 5.207470 7.486106 0.927576 7 7 0 4.350379 6.048708 2.434540 8 7 0 4.957715 7.084151 3.062228 9 7 0 2.066866 7.504844 8.473769 10 7 0 -0.539435 9.410677 15.374408 11 6 0 4.524257 6.338770 1.157635 12 6 0 5.457668 7.928351 2.149273 13 6 0 4.960708 7.154534 4.513461 14 6 0 3.562369 6.916851 5.053814 15 6 0 2.449995 8.030570 4.955206 16 6 0 1.092093 7.559604 4.616725 17 6 0 0.152587 8.435558 4.211232 18 6 0 0.395042 9.854180 4.354213 19 6 0 1.684714 10.264434 4.333321 20 6 0 2.693044 9.394714 4.472172 21 6 0 3.118937 7.538283 6.306806 22 6 0 2.337664 6.872040 7.368981 23 6 0 1.066130 5.465786 8.879127 24 6 0 1.345588 6.720386 9.345925 25 6 0 0.942362 7.281875 10.649963 26 6 0 0.409084 6.470530 11.659441 27 6 0 0.024233 7.012889 12.874891 28 6 0 0.175057 8.386303 13.099530 29 6 0 0.713350 9.206740 12.102136 30 6 0 1.092593 8.653101 10.889401 31 6 0 -0.219998 8.952803 14.357650 32 1 0 4.145277 5.699398 0.373736 33 1 0 5.983088 8.833407 2.414299 34 1 0 0.855991 6.507965 4.712346 35 1 0 -0.443600 10.491701 4.629321 36 1 0 3.764640 8.310651 6.711801 37 1 0 0.507909 4.673854 9.356454 38 1 0 0.300620 5.402586 11.506623 39 1 0 -0.386371 6.377469 13.651120 40 1 0 0.830815 10.269904 12.278317 41 1 0 1.509823 9.282259 10.112461 42 1 0 5.360168 8.120818 4.807219 43 1 0 5.603752 6.364764 4.909707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227671 0.000000 3 F 5.951016 5.303508 0.000000 4 O 2.854401 4.920986 4.232130 0.000000 5 H 3.745862 5.079524 4.342998 0.978013 0.000000 6 N 7.611280 6.970991 4.047200 4.816581 4.108291 7 N 5.598013 5.957608 4.026937 2.744845 1.927637 8 N 5.648655 6.166594 2.987140 2.949630 2.510059 9 N 2.566249 5.587236 5.273852 4.211307 5.162875 10 N 9.354129 11.584524 12.169095 11.763940 12.726697 11 C 6.849982 6.457081 4.488018 4.014698 3.157008 12 C 6.914281 6.767002 3.022271 4.248986 3.759344 13 C 4.686058 6.135915 2.786074 2.416388 2.488809 14 C 3.358904 4.913395 2.985871 1.375245 1.905523 15 C 3.723153 3.689940 2.415295 2.490116 2.933937 16 C 3.611879 2.338421 3.611399 2.802519 3.143470 17 C 4.722211 1.343193 3.999816 4.126954 4.357741 18 C 5.639417 2.402986 3.561416 5.045465 5.311335 19 C 5.840356 3.592149 2.339940 4.874432 5.120114 20 C 5.123868 4.060812 1.350450 3.804035 4.058808 21 C 2.868291 4.871594 3.227197 2.398734 3.203645 22 C 1.742239 5.012984 4.640929 2.912959 3.868788 23 C 1.714210 6.003889 7.032093 4.523113 5.440846 24 C 2.542488 6.113603 6.600215 4.952435 5.915378 25 C 3.988996 7.097779 7.632446 6.409295 7.373632 26 C 4.704900 8.064049 8.980444 7.375080 8.331334 27 C 6.080143 9.111408 10.011886 8.709533 9.670614 28 C 6.765981 9.305399 9.877757 9.180390 10.144194 29 C 6.299488 8.492914 8.676408 8.434120 9.383840 30 C 4.982982 7.359963 7.470773 7.048872 7.997833 31 C 8.196770 10.547837 11.128470 10.608481 11.571708 32 H 7.363140 6.710933 5.452847 4.593623 3.651205 33 H 7.417557 7.262782 2.766872 4.940233 4.603653 34 H 3.020734 2.591228 4.492622 2.425441 2.778153 35 H 6.282871 2.661212 4.490347 6.025960 6.335515 36 H 3.733082 5.617411 2.999013 3.325888 4.055283 37 H 2.445813 6.604708 8.071148 5.293669 6.157294 38 H 4.432169 8.173673 9.337270 7.230754 8.160546 39 H 6.776735 9.925431 11.033281 9.501228 10.452849 40 H 7.123165 8.896667 8.801274 9.049873 9.978462 41 H 4.920419 6.861204 6.532639 6.602169 7.519123 42 H 5.270190 6.508273 2.254857 3.352176 3.524764 43 H 4.698187 6.962338 3.828429 2.595861 2.698597 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173664 6.618689 6.149696 0.000000 10 N 15.666585 14.235635 13.682878 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401112 12 C 1.323149 2.200119 1.340192 7.188612 14.596806 13 C 3.609627 2.432543 1.452941 4.917426 12.381516 14 C 4.478421 2.869709 2.437497 3.778671 11.382383 15 C 4.911407 3.727331 3.281422 3.578192 10.927084 16 C 5.527347 4.202519 4.193513 3.978690 11.037033 17 C 6.102106 5.145400 5.122085 4.764443 11.227033 18 C 6.364675 5.814762 5.491837 5.028431 11.068633 19 C 5.632763 5.336992 4.737342 4.990459 11.295191 20 C 4.746503 4.253759 3.529218 4.469506 11.371364 21 C 5.770686 4.327786 3.756943 2.409087 9.955449 22 C 7.078458 5.392365 5.045570 1.301664 8.877457 23 C 9.190188 7.256637 7.183303 2.307281 7.767154 24 C 9.293496 7.566185 7.257040 1.377053 6.865391 25 C 10.618742 8.979335 8.586960 2.459685 5.389610 26 C 11.799527 10.040445 9.745698 3.737185 4.831680 27 C 13.031816 11.342227 10.983291 4.876910 3.509229 28 C 13.201970 11.689298 11.194500 5.074798 2.595171 29 C 12.166697 10.801091 10.209797 4.230072 3.509818 30 C 10.841221 9.427657 8.869352 2.846574 4.832466 31 C 14.559379 13.095139 12.565314 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147455 33 H 2.151080 3.228111 2.128638 7.336147 14.520365 34 H 5.849497 4.196434 4.458588 4.075327 11.137887 35 H 7.393991 6.894888 6.575817 5.477549 10.799755 36 H 6.018214 4.873853 4.030771 2.576100 9.735291 37 H 10.051897 8.035403 8.076359 3.350222 7.729825 38 H 11.846286 9.955938 9.788973 4.091127 5.632961 39 H 13.943053 12.180170 11.882057 5.839033 3.491919 40 H 12.479743 11.274120 10.588514 4.862918 3.493084 41 H 10.062847 8.801993 8.150179 2.480890 5.648366 42 H 3.934185 3.308009 2.069213 4.966774 12.171053 43 H 4.155937 2.792362 2.085199 5.148969 12.511048 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612707 1.517837 0.000000 15 C 4.646106 4.114585 2.695600 1.577171 0.000000 16 C 5.023494 5.028175 3.891135 2.589680 1.476576 17 C 5.729962 5.714264 4.985017 3.826620 2.448591 18 C 6.294970 5.848142 5.306483 4.375992 2.812398 19 C 5.792998 4.945962 4.520627 3.905254 2.441833 20 C 4.866035 3.897337 3.187855 2.689580 1.467407 21 C 5.470623 4.786115 2.599129 1.467242 1.586395 22 C 6.606541 6.172161 3.887693 2.619524 2.679761 23 C 8.505421 8.404806 6.089224 4.792683 4.887775 24 C 8.791909 8.376168 6.050644 4.834763 4.713248 25 C 10.189393 9.647158 7.336211 6.189876 5.938330 26 C 11.280068 10.865391 8.500010 7.333261 7.179540 27 C 12.569756 12.058158 9.710941 8.584689 8.345143 28 C 12.873104 12.166505 9.906579 8.852498 8.463563 29 C 11.938609 11.099655 8.935301 7.939732 7.448350 30 C 10.575430 9.796377 7.606618 6.570269 6.119212 31 C 14.268200 13.502958 11.268609 10.247573 9.817603 32 H 1.080240 3.137377 4.463146 4.870842 5.412783 33 H 3.151287 1.079552 2.875823 4.062033 4.425325 34 H 5.110848 5.455481 4.160085 2.758309 2.217691 35 H 7.347043 6.895387 6.352689 5.385864 3.812645 36 H 5.942567 4.881512 2.756789 2.175434 2.211869 37 H 9.280282 9.329273 7.031058 5.733540 5.866023 38 H 11.216822 10.978827 8.584292 7.387202 7.378833 39 H 13.423969 12.994249 10.615644 9.476136 9.294979 40 H 12.359810 11.379287 9.330303 8.420083 7.827152 41 H 9.896457 8.990602 6.912643 5.949623 5.389613 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904360 3.175868 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639115 3.741091 4.073770 3.658351 2.644542 22 C 3.098242 4.146146 4.664308 4.598903 3.857678 23 C 4.748981 5.607437 6.339023 6.638827 6.124097 24 C 4.809769 5.543477 5.970041 6.148291 5.720239 25 C 6.041483 6.588778 6.822960 7.024722 6.759740 26 C 7.159080 7.707330 8.050816 8.348231 8.088520 27 C 8.344851 8.780630 8.989571 9.289142 9.132433 28 C 8.572186 8.888464 8.870379 9.091362 9.043697 29 C 7.673844 7.948305 7.781440 7.900428 7.884851 30 C 6.367276 6.747510 6.681157 6.777108 6.655243 31 C 9.927145 10.166424 10.062778 10.287637 10.315220 32 H 5.548447 6.176934 6.868092 6.524741 5.706271 33 H 5.513174 6.114081 6.002625 4.920011 3.921008 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394926 4.392596 3.714906 2.709142 37 H 5.579772 6.383572 7.202148 7.607321 7.135653 38 H 7.262909 7.902124 8.425116 8.775508 8.434707 39 H 9.230579 9.676657 9.956435 10.306273 10.140988 40 H 8.131051 8.300764 7.946958 7.990753 8.072778 41 H 5.774527 6.114205 5.892983 5.864615 5.764158 42 H 4.309027 5.251015 5.278469 4.281195 2.974663 43 H 4.676382 5.872925 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093775 4.721088 3.028426 2.508351 1.400610 27 C 7.279628 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492800 5.521954 4.950452 3.765420 2.422056 30 C 5.133135 4.137118 3.768405 2.486306 1.400057 31 C 8.829804 7.727400 6.620243 5.705448 4.229660 32 H 6.295728 7.319563 9.048613 9.454145 10.879511 33 H 5.003231 6.456389 8.792687 8.603413 9.779691 34 H 2.953774 3.063595 4.300275 4.664213 5.988464 35 H 4.922225 5.323825 6.752774 6.298442 6.962184 36 H 1.085130 2.130199 4.480236 3.913996 4.953055 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288260 4.840344 2.737469 2.738096 2.162736 39 H 8.220317 6.865147 5.070783 4.653169 3.404471 40 H 6.953862 6.157732 5.889772 4.632817 3.404746 41 H 4.484831 3.744484 4.035275 2.679132 2.147664 42 H 2.758845 4.154227 6.486015 6.219157 7.372822 43 H 3.082749 4.119793 6.095447 6.159421 7.451188 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913056 13.228271 13.598821 12.713573 11.341184 33 H 11.051034 12.175641 12.169934 11.034660 9.786564 34 H 6.961556 8.220336 8.621873 7.868465 6.543211 35 H 8.143677 8.961609 8.749851 7.670243 6.702906 36 H 6.254993 7.325197 7.327613 6.258519 4.970860 37 H 2.922595 4.252579 5.282394 5.303586 4.304206 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735864 9.783572 8.717107 7.449058 43 H 8.517903 9.746552 10.031478 9.150077 7.832228 31 32 33 34 35 31 C 0.000000 32 H 15.006336 0.000000 33 H 13.458684 4.166948 0.000000 34 H 10.008340 5.504245 6.080775 0.000000 35 H 9.851832 7.882510 6.997041 4.191179 0.000000 36 H 8.645733 6.865464 4.864495 3.963299 5.177160 37 H 6.622024 9.745328 9.771028 5.005285 7.556356 38 H 4.582951 11.781794 11.257502 6.905976 8.587796 39 H 2.675670 14.045801 13.147920 9.025640 9.915797 40 H 2.676301 13.175517 11.220887 8.449659 7.757608 41 H 4.595917 10.706320 8.914778 6.106182 5.945035 42 H 11.092393 5.195672 2.573302 4.785175 6.271878 43 H 11.396387 4.810914 3.530602 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591403 2.279746 0.000000 39 H 8.313978 4.705974 2.453818 0.000000 40 H 6.590304 6.321181 4.956552 4.303159 0.000000 41 H 4.194366 4.776273 4.296246 4.955347 2.475364 42 H 2.491822 7.491430 8.824388 10.690021 8.997273 43 H 3.227438 6.971396 8.518703 10.596888 9.608718 41 42 43 41 H 0.000000 42 H 6.657304 0.000000 43 H 7.234686 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258408 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8520013804 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8178539938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000014 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2252 2161. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001297 -0.000000302 -0.000000127 2 9 -0.000000266 -0.000001670 0.000000030 3 9 -0.000001088 0.000001173 0.000000072 4 8 0.000001116 0.000000728 -0.000000119 5 1 0.000001229 0.000000767 -0.000000108 6 7 0.000000064 0.000002067 -0.000000016 7 7 0.000000911 0.000001434 -0.000000095 8 7 0.000000287 0.000001834 -0.000000047 9 7 0.000000066 -0.000000140 -0.000000011 10 7 -0.000001012 -0.000001950 0.000000092 11 6 0.000000642 0.000001579 -0.000000038 12 6 -0.000000197 0.000002068 0.000000035 13 6 0.000000205 0.000001736 -0.000000016 14 6 0.000000271 0.000000732 -0.000000065 15 6 -0.000000184 0.000000277 0.000000082 16 6 0.000000012 -0.000000489 0.000000031 17 6 -0.000000441 -0.000001007 0.000000017 18 6 -0.000001250 -0.000000780 0.000000100 19 6 -0.000001638 -0.000000164 0.000000113 20 6 -0.000001080 0.000000392 0.000000156 21 6 0.000000065 0.000000578 -0.000000057 22 6 0.000000392 0.000000110 0.000000004 23 6 0.000001221 -0.000000728 -0.000000119 24 6 0.000000477 -0.000000571 -0.000000049 25 6 0.000000173 -0.000000882 -0.000000012 26 6 0.000000655 -0.000001246 -0.000000063 27 6 0.000000333 -0.000001490 -0.000000020 28 6 -0.000000444 -0.000001415 0.000000049 29 6 -0.000000916 -0.000001078 0.000000118 30 6 -0.000000597 -0.000000821 0.000000037 31 6 -0.000000755 -0.000001733 0.000000077 32 1 0.000001055 0.000001445 -0.000000110 33 1 -0.000000718 0.000002367 0.000000061 34 1 0.000000610 -0.000000596 -0.000000063 35 1 -0.000001602 -0.000001370 0.000000168 36 1 -0.000000400 0.000000900 0.000000049 37 1 0.000001638 -0.000001049 -0.000000151 38 1 0.000001220 -0.000001274 -0.000000115 39 1 0.000000673 -0.000001781 -0.000000063 40 1 -0.000001483 -0.000001032 0.000000142 41 1 -0.000000931 -0.000000532 0.000000083 42 1 -0.000000313 0.000001888 0.000000017 43 1 0.000000707 0.000002027 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000021 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -1.14D-11 DEPred=-3.99D-11 R= 2.85D-01 Trust test= 2.85D-01 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.28633284D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 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R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 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=-1.637744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726217 5.241579 7.313072 2 9 0 -1.081858 8.017152 3.886792 3 9 0 3.941639 9.708353 4.064319 4 8 0 3.113920 5.632919 4.849589 5 1 0 3.282499 5.418424 3.910397 6 7 0 5.207466 7.486111 0.927577 7 7 0 4.350388 6.048705 2.434543 8 7 0 4.957716 7.084154 3.062230 9 7 0 2.066868 7.504843 8.473771 10 7 0 -0.539428 9.410677 15.374412 11 6 0 4.524261 6.338769 1.157637 12 6 0 5.457662 7.928357 2.149274 13 6 0 4.960709 7.154537 4.513463 14 6 0 3.562369 6.916852 5.053815 15 6 0 2.449993 8.030569 4.955205 16 6 0 1.092093 7.559600 4.616721 17 6 0 0.152587 8.435551 4.211224 18 6 0 0.395037 9.854174 4.354205 19 6 0 1.684709 10.264431 4.333317 20 6 0 2.693040 9.394714 4.472172 21 6 0 3.118934 7.538285 6.306806 22 6 0 2.337663 6.872040 7.368981 23 6 0 1.066125 5.465788 8.879125 24 6 0 1.345587 6.720386 9.345925 25 6 0 0.942363 7.281875 10.649965 26 6 0 0.409072 6.470533 11.659437 27 6 0 0.024222 7.012892 12.874888 28 6 0 0.175062 8.386302 13.099533 29 6 0 0.713368 9.206737 12.102144 30 6 0 1.092608 8.653098 10.889408 31 6 0 -0.219992 8.952803 14.357653 32 1 0 4.145286 5.699393 0.373739 33 1 0 5.983075 8.833417 2.414299 34 1 0 0.855994 6.507961 4.712342 35 1 0 -0.443607 10.491693 4.629309 36 1 0 3.764636 8.310655 6.711801 37 1 0 0.507902 4.673857 9.356452 38 1 0 0.300595 5.402590 11.506615 39 1 0 -0.386393 6.377474 13.651112 40 1 0 0.830844 10.269899 12.278329 41 1 0 1.509849 9.282255 10.112472 42 1 0 5.360166 8.120823 4.807220 43 1 0 5.603754 6.364770 4.909709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227665 0.000000 3 F 5.951014 5.303508 0.000000 4 O 2.854402 4.920985 4.232131 0.000000 5 H 3.745862 5.079523 4.343000 0.978013 0.000000 6 N 7.611279 6.970979 4.047200 4.816579 4.108289 7 N 5.598015 5.957608 4.026943 2.744846 1.927637 8 N 5.648657 6.166590 2.987142 2.949630 2.510058 9 N 2.566249 5.587245 5.273849 4.211307 5.162875 10 N 9.354129 11.584539 12.169091 11.763940 12.726698 11 C 6.849982 6.457075 4.488022 4.014697 3.157007 12 C 6.914280 6.766991 3.022269 4.248984 3.759342 13 C 4.686061 6.135913 2.786074 2.416388 2.488808 14 C 3.358905 4.913395 2.985871 1.375245 1.905523 15 C 3.723151 3.689940 2.415295 2.490115 2.933938 16 C 3.611875 2.338421 3.611399 2.802518 3.143471 17 C 4.722206 1.343193 3.999816 4.126953 4.357741 18 C 5.639412 2.402986 3.561416 5.045465 5.311335 19 C 5.840352 3.592149 2.339940 4.874431 5.120115 20 C 5.123865 4.060812 1.350450 3.804035 4.058809 21 C 2.868291 4.871595 3.227195 2.398734 3.203645 22 C 1.742239 5.012988 4.640927 2.912959 3.868788 23 C 1.714210 6.003889 7.032091 4.523114 5.440847 24 C 2.542488 6.113610 6.600212 4.952436 5.915378 25 C 3.988996 7.097789 7.632443 6.409296 7.373633 26 C 4.704901 8.064051 8.980442 7.375081 8.331335 27 C 6.080143 9.111412 10.011883 8.709534 9.670615 28 C 6.765981 9.305414 9.877754 9.180391 10.144195 29 C 6.299489 8.492936 8.676404 8.434120 9.383841 30 C 4.982982 7.359985 7.470769 7.048872 7.997833 31 C 8.196770 10.547853 11.128466 10.608481 11.571708 32 H 7.363140 6.710929 5.452853 4.593622 3.651204 33 H 7.417556 7.262768 2.766865 4.940231 4.603651 34 H 3.020730 2.591227 4.492622 2.425441 2.778153 35 H 6.282867 2.661212 4.490347 6.025960 6.335515 36 H 3.733083 5.617412 2.999009 3.325888 4.055283 37 H 2.445813 6.604706 8.071145 5.293670 6.157295 38 H 4.432169 8.173666 9.337268 7.230756 8.160547 39 H 6.776735 9.925431 11.033278 9.501229 10.452850 40 H 7.123165 8.896696 8.801269 9.049872 9.978462 41 H 4.920419 6.861234 6.532635 6.602168 7.519123 42 H 5.270193 6.508272 2.254855 3.352176 3.524763 43 H 4.698192 6.962337 3.828428 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618691 6.149695 0.000000 10 N 15.666581 14.235637 13.682877 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401112 12 C 1.323149 2.200119 1.340192 7.188609 14.596802 13 C 3.609627 2.432542 1.452941 4.917425 12.381514 14 C 4.478419 2.869710 2.437497 3.778671 11.382382 15 C 4.911403 3.727334 3.281422 3.578194 10.927086 16 C 5.527339 4.202522 4.193511 3.978695 11.037040 17 C 6.102096 5.145402 5.122082 4.764451 11.227044 18 C 6.364666 5.814765 5.491835 5.028439 11.068644 19 C 5.632756 5.336996 4.737341 4.990464 11.295196 20 C 4.746499 4.253764 3.529218 4.469507 11.371365 21 C 5.770684 4.327787 3.756943 2.409086 9.955448 22 C 7.078456 5.392367 5.045570 1.301664 8.877457 23 C 9.190186 7.256639 7.183304 2.307281 7.767155 24 C 9.293494 7.566187 7.257040 1.377053 6.865391 25 C 10.618740 8.979337 8.586959 2.459685 5.389610 26 C 11.799525 10.040447 9.745699 3.737186 4.831680 27 C 13.031815 11.342230 10.983292 4.876910 3.509230 28 C 13.201967 11.689299 11.194499 5.074798 2.595171 29 C 12.166693 10.801092 10.209794 4.230071 3.509818 30 C 10.841217 9.427658 8.869350 2.846573 4.832465 31 C 14.559376 13.095140 12.565313 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147456 33 H 2.151080 3.228111 2.128638 7.336142 14.520358 34 H 5.849490 4.196436 4.458586 4.075333 11.137895 35 H 7.393981 6.894891 6.575815 5.477557 10.799769 36 H 6.018212 4.873854 4.030771 2.576098 9.735288 37 H 10.051895 8.035405 8.076361 3.350222 7.729826 38 H 11.846285 9.955942 9.788977 4.091129 5.632961 39 H 13.943051 12.180173 11.882059 5.839034 3.491920 40 H 12.479738 11.274120 10.588509 4.862916 3.493084 41 H 10.062842 8.801994 8.150175 2.480888 5.648366 42 H 3.934185 3.308009 2.069213 4.966773 12.171050 43 H 4.155939 2.792360 2.085199 5.148968 12.511045 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612705 1.517837 0.000000 15 C 4.646105 4.114580 2.695600 1.577171 0.000000 16 C 5.023491 5.028168 3.891134 2.589680 1.476576 17 C 5.729958 5.714255 4.985016 3.826620 2.448591 18 C 6.294967 5.848133 5.306483 4.375992 2.812398 19 C 5.792998 4.945954 4.520627 3.905254 2.441833 20 C 4.866036 3.897331 3.187855 2.689580 1.467407 21 C 5.470623 4.786113 2.599130 1.467242 1.586395 22 C 6.606541 6.172159 3.887694 2.619525 2.679761 23 C 8.505420 8.404805 6.089225 4.792684 4.887774 24 C 8.791909 8.376165 6.050644 4.834763 4.713249 25 C 10.189393 9.647156 7.336210 6.189876 5.938331 26 C 11.280068 10.865391 8.500012 7.333262 7.179540 27 C 12.569756 12.058157 9.710942 8.584690 8.345143 28 C 12.873104 12.166501 9.906577 8.852498 8.463565 29 C 11.938609 11.099649 8.935296 7.939731 7.448354 30 C 10.575430 9.796371 7.606614 6.570268 6.119216 31 C 14.268200 13.502954 11.268607 10.247573 9.817605 32 H 1.080240 3.137377 4.463145 4.870842 5.412783 33 H 3.151287 1.079551 2.875823 4.062030 4.425318 34 H 5.110845 5.455474 4.160084 2.758309 2.217691 35 H 7.347040 6.895378 6.352688 5.385864 3.812645 36 H 5.942567 4.881511 2.756790 2.175434 2.211868 37 H 9.280282 9.329272 7.031060 5.733540 5.866021 38 H 11.216823 10.978828 8.584297 7.387204 7.378831 39 H 13.423969 12.994249 10.615647 9.476137 9.294978 40 H 12.359810 11.379280 9.330295 8.420081 7.827157 41 H 9.896457 8.990595 6.912635 5.949620 5.389619 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904360 3.175870 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639115 3.741092 4.073771 3.658352 2.644541 22 C 3.098244 4.146149 4.664310 4.598904 3.857678 23 C 4.748980 5.607437 6.339022 6.638825 6.124095 24 C 4.809773 5.543483 5.970046 6.148293 5.720239 25 C 6.041488 6.588786 6.822967 7.024725 6.759740 26 C 7.159081 7.707332 8.050816 8.348231 8.088518 27 C 8.344853 8.780633 8.989574 9.289142 9.132431 28 C 8.572192 8.888474 8.870389 9.091367 9.043697 29 C 7.673855 7.948322 7.781457 7.900437 7.884854 30 C 6.367287 6.747527 6.681173 6.777117 6.655246 31 C 9.927152 10.166434 10.062788 10.287642 10.315221 32 H 5.548445 6.176932 6.868091 6.524742 5.706274 33 H 5.513165 6.114068 6.002612 4.919998 3.920998 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477920 4.394927 4.392597 3.714906 2.709140 37 H 5.579771 6.383570 7.202146 7.607318 7.135651 38 H 7.262905 7.902119 8.425111 8.775504 8.434704 39 H 9.230578 9.676656 9.956434 10.306271 10.140986 40 H 8.131065 8.300787 7.946981 7.990766 8.072782 41 H 5.774543 6.114229 5.893008 5.864630 5.764163 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872925 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721089 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409673 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492798 5.521954 4.950453 3.765420 2.422057 30 C 5.133133 4.137117 3.768406 2.486306 1.400057 31 C 8.829803 7.727400 6.620244 5.705448 4.229660 32 H 6.295729 7.319563 9.048613 9.454145 10.879511 33 H 5.003227 6.456385 8.792685 8.603409 9.779686 34 H 2.953775 3.063598 4.300275 4.664217 5.988470 35 H 4.922227 5.323828 6.752773 6.298447 6.962193 36 H 1.085130 2.130199 4.480236 3.913996 4.953054 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288262 4.840345 2.737468 2.738097 2.162736 39 H 8.220319 6.865147 5.070783 4.653169 3.404471 40 H 6.953860 6.157730 5.889773 4.632817 3.404746 41 H 4.484828 3.744483 4.035276 2.679132 2.147664 42 H 2.758845 4.154227 6.486016 6.219157 7.372821 43 H 3.082750 4.119793 6.095450 6.159421 7.451187 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913057 13.228271 13.598823 12.713575 11.341186 33 H 11.051032 12.175639 12.169929 11.034652 9.786555 34 H 6.961557 8.220339 8.621880 7.868476 6.543222 35 H 8.143678 8.961612 8.749863 7.670265 6.702927 36 H 6.254994 7.325198 7.327611 6.258514 4.970855 37 H 2.922594 4.252579 5.282395 5.303588 4.304207 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613342 9.735865 9.783570 8.717102 7.449052 43 H 8.517907 9.746554 10.031476 9.150070 7.832221 31 32 33 34 35 31 C 0.000000 32 H 15.006337 0.000000 33 H 13.458678 4.166948 0.000000 34 H 10.008348 5.504243 6.080766 0.000000 35 H 9.851845 7.882508 6.997027 4.191178 0.000000 36 H 8.645731 6.865465 4.864492 3.963299 5.177162 37 H 6.622026 9.745327 9.771026 5.005284 7.556352 38 H 4.582951 11.781793 11.257503 6.905973 8.587790 39 H 2.675670 14.045801 13.147919 9.025640 9.915796 40 H 2.676301 13.175519 11.220876 8.449674 7.757637 41 H 4.595917 10.706322 8.914768 6.106197 5.945066 42 H 11.092390 5.195672 2.573301 4.785175 6.271878 43 H 11.396385 4.810912 3.530606 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591408 2.279743 0.000000 39 H 8.313980 4.705973 2.453817 0.000000 40 H 6.590296 6.321183 4.956552 4.303159 0.000000 41 H 4.194357 4.776275 4.296246 4.955347 2.475364 42 H 2.491823 7.491432 8.824395 10.690025 8.997264 43 H 3.227439 6.971400 8.518712 10.596894 9.608708 41 42 43 41 H 0.000000 42 H 6.657294 0.000000 43 H 7.234675 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258406 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8519632290 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8178158439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000004 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2704 2503. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1799 1307. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001348 -0.000000303 -0.000000114 2 9 -0.000000205 -0.000001653 0.000000045 3 9 -0.000001211 0.000001165 0.000000098 4 8 0.000001138 0.000000688 -0.000000141 5 1 0.000001220 0.000000764 -0.000000095 6 7 0.000000099 0.000002016 -0.000000054 7 7 0.000000725 0.000001549 -0.000000082 8 7 0.000000325 0.000001702 0.000000024 9 7 -0.000000048 -0.000000114 -0.000000043 10 7 -0.000001006 -0.000001987 0.000000044 11 6 0.000000747 0.000001609 -0.000000017 12 6 -0.000000237 0.000002072 -0.000000044 13 6 0.000000283 0.000001739 -0.000000034 14 6 0.000000215 0.000000645 -0.000000025 15 6 -0.000000147 0.000000485 0.000000018 16 6 -0.000000014 -0.000000463 -0.000000009 17 6 -0.000000548 -0.000001074 0.000000040 18 6 -0.000001236 -0.000000835 0.000000154 19 6 -0.000001405 -0.000000176 0.000000137 20 6 -0.000001136 0.000000421 0.000000043 21 6 0.000000144 0.000000575 -0.000000005 22 6 0.000000357 0.000000082 -0.000000021 23 6 0.000001236 -0.000000686 -0.000000119 24 6 0.000000488 -0.000000596 -0.000000012 25 6 0.000000178 -0.000000865 -0.000000005 26 6 0.000000684 -0.000001210 -0.000000105 27 6 0.000000356 -0.000001599 -0.000000017 28 6 -0.000000419 -0.000001510 -0.000000049 29 6 -0.000000902 -0.000001007 -0.000000026 30 6 -0.000000617 -0.000000867 0.000000032 31 6 -0.000000821 -0.000001600 0.000000312 32 1 0.000001042 0.000001464 -0.000000100 33 1 -0.000000691 0.000002378 0.000000074 34 1 0.000000598 -0.000000648 -0.000000048 35 1 -0.000001658 -0.000001336 0.000000155 36 1 -0.000000388 0.000000892 0.000000056 37 1 0.000001649 -0.000001055 -0.000000142 38 1 0.000001286 -0.000001288 -0.000000083 39 1 0.000000732 -0.000001782 -0.000000022 40 1 -0.000001553 -0.000001005 0.000000139 41 1 -0.000000994 -0.000000526 0.000000079 42 1 -0.000000301 0.000001907 0.000000029 43 1 0.000000686 0.000002033 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000889 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 0.000000071 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.09D-11 DEPred=-1.64D-12 R= 6.66D+00 Trust test= 6.66D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.45459725D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08044 0.91956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 0.00000 2.05239 R20 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 -0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77269 R23 2.79032 0.00000 0.00000 -0.00000 0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 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D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 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 0.000009 0.000004 NO Predicted change in Energy=-1.661199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726224 5.241575 7.313074 2 9 0 -1.081857 8.017163 3.886803 3 9 0 3.941644 9.708352 4.064319 4 8 0 3.113917 5.632919 4.849587 5 1 0 3.282495 5.418424 3.910394 6 7 0 5.207463 7.486109 0.927574 7 7 0 4.350382 6.048705 2.434540 8 7 0 4.957714 7.084151 3.062227 9 7 0 2.066870 7.504842 8.473770 10 7 0 -0.539440 9.410679 15.374405 11 6 0 4.524255 6.338769 1.157634 12 6 0 5.457662 7.928354 2.149271 13 6 0 4.960709 7.154533 4.513460 14 6 0 3.562370 6.916850 5.053814 15 6 0 2.449996 8.030570 4.955208 16 6 0 1.092094 7.559604 4.616727 17 6 0 0.152589 8.435558 4.211233 18 6 0 0.395043 9.854181 4.354214 19 6 0 1.684716 10.264434 4.333323 20 6 0 2.693045 9.394715 4.472175 21 6 0 3.118939 7.538282 6.306807 22 6 0 2.337667 6.872038 7.368982 23 6 0 1.066131 5.465785 8.879127 24 6 0 1.345590 6.720384 9.345925 25 6 0 0.942363 7.281874 10.649963 26 6 0 0.409083 6.470531 11.659440 27 6 0 0.024230 7.012890 12.874890 28 6 0 0.175056 8.386303 13.099529 29 6 0 0.713351 9.206740 12.102136 30 6 0 1.092595 8.653100 10.889401 31 6 0 -0.220001 8.952804 14.357648 32 1 0 4.145277 5.699396 0.373736 33 1 0 5.983078 8.833412 2.414296 34 1 0 0.855992 6.507966 4.712347 35 1 0 -0.443598 10.491701 4.629321 36 1 0 3.764643 8.310649 6.711802 37 1 0 0.507909 4.673854 9.356454 38 1 0 0.300617 5.402586 11.506622 39 1 0 -0.386376 6.377471 13.651118 40 1 0 0.830817 10.269904 12.278317 41 1 0 1.509827 9.282258 10.112462 42 1 0 5.360169 8.120818 4.807218 43 1 0 5.603753 6.364764 4.909704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227671 0.000000 3 F 5.951016 5.303508 0.000000 4 O 2.854402 4.920985 4.232131 0.000000 5 H 3.745863 5.079524 4.343000 0.978013 0.000000 6 N 7.611279 6.970983 4.047200 4.816579 4.108289 7 N 5.598014 5.957610 4.026942 2.744846 1.927637 8 N 5.648656 6.166592 2.987142 2.949630 2.510058 9 N 2.566249 5.587237 5.273849 4.211307 5.162876 10 N 9.354129 11.584520 12.169091 11.763940 12.726698 11 C 6.849982 6.457079 4.488022 4.014697 3.157007 12 C 6.914280 6.766995 3.022269 4.248984 3.759342 13 C 4.686058 6.135914 2.786074 2.416388 2.488808 14 C 3.358904 4.913395 2.985871 1.375245 1.905523 15 C 3.723153 3.689940 2.415295 2.490116 2.933938 16 C 3.611879 2.338421 3.611399 2.802518 3.143472 17 C 4.722211 1.343193 3.999816 4.126953 4.357741 18 C 5.639417 2.402986 3.561416 5.045465 5.311336 19 C 5.840356 3.592149 2.339940 4.874431 5.120116 20 C 5.123868 4.060812 1.350450 3.804035 4.058809 21 C 2.868291 4.871595 3.227196 2.398734 3.203645 22 C 1.742240 5.012985 4.640928 2.912959 3.868788 23 C 1.714210 6.003889 7.032092 4.523113 5.440847 24 C 2.542488 6.113603 6.600213 4.952436 5.915378 25 C 3.988996 7.097778 7.632443 6.409296 7.373633 26 C 4.704901 8.064047 8.980442 7.375081 8.331335 27 C 6.080143 9.111405 10.011883 8.709534 9.670615 28 C 6.765981 9.305397 9.877753 9.180391 10.144195 29 C 6.299488 8.492912 8.676404 8.434120 9.383841 30 C 4.982982 7.359962 7.470769 7.048872 7.997833 31 C 8.196770 10.547834 11.128466 10.608481 11.571708 32 H 7.363140 6.710933 5.452853 4.593622 3.651204 33 H 7.417555 7.262772 2.766866 4.940231 4.603651 34 H 3.020733 2.591228 4.492622 2.425441 2.778155 35 H 6.282872 2.661212 4.490347 6.025960 6.335516 36 H 3.733082 5.617412 2.999011 3.325888 4.055283 37 H 2.445813 6.604707 8.071146 5.293670 6.157295 38 H 4.432169 8.173670 9.337268 7.230756 8.160547 39 H 6.776735 9.925428 11.033278 9.501229 10.452850 40 H 7.123165 8.896666 8.801269 9.049873 9.978462 41 H 4.920419 6.861204 6.532635 6.602169 7.519123 42 H 5.270191 6.508272 2.254856 3.352176 3.524763 43 H 4.698188 6.962337 3.828428 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173662 6.618691 6.149696 0.000000 10 N 15.666582 14.235637 13.682879 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401111 12 C 1.323149 2.200119 1.340192 7.188610 14.596804 13 C 3.609627 2.432542 1.452941 4.917426 12.381518 14 C 4.478420 2.869710 2.437497 3.778671 11.382383 15 C 4.911405 3.727334 3.281422 3.578191 10.927081 16 C 5.527342 4.202523 4.193512 3.978689 11.037030 17 C 6.102100 5.145403 5.122084 4.764444 11.227029 18 C 6.364669 5.814765 5.491836 5.028432 11.068630 19 C 5.632759 5.336996 4.737342 4.990460 11.295188 20 C 4.746501 4.253763 3.529219 4.469505 11.371360 21 C 5.770684 4.327787 3.756943 2.409087 9.955448 22 C 7.078457 5.392367 5.045570 1.301664 8.877457 23 C 9.190187 7.256639 7.183303 2.307281 7.767154 24 C 9.293494 7.566187 7.257040 1.377053 6.865391 25 C 10.618740 8.979337 8.586960 2.459685 5.389610 26 C 11.799525 10.040446 9.745699 3.737185 4.831680 27 C 13.031815 11.342229 10.983291 4.876910 3.509229 28 C 13.201968 11.689299 11.194501 5.074798 2.595171 29 C 12.166694 10.801092 10.209797 4.230072 3.509818 30 C 10.841218 9.427658 8.869352 2.846574 4.832466 31 C 14.559376 13.095140 12.565314 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147454 33 H 2.151080 3.228111 2.128638 7.336144 14.520362 34 H 5.849493 4.196437 4.458588 4.075327 11.137884 35 H 7.393985 6.894891 6.575816 5.477550 10.799751 36 H 6.018213 4.873854 4.030771 2.576100 9.735291 37 H 10.051896 8.035404 8.076360 3.350222 7.729825 38 H 11.846285 9.955940 9.788974 4.091127 5.632961 39 H 13.943051 12.180172 11.882058 5.839034 3.491919 40 H 12.479740 11.274121 10.588513 4.862917 3.493084 41 H 10.062844 8.801994 8.150178 2.480890 5.648366 42 H 3.934185 3.308009 2.069213 4.966775 12.171055 43 H 4.155938 2.792360 2.085199 5.148970 12.511051 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612705 1.517837 0.000000 15 C 4.646107 4.114581 2.695600 1.577171 0.000000 16 C 5.023494 5.028170 3.891135 2.589680 1.476576 17 C 5.729961 5.714258 4.985016 3.826620 2.448591 18 C 6.294969 5.848136 5.306483 4.375992 2.812398 19 C 5.792999 4.945956 4.520627 3.905254 2.441833 20 C 4.866037 3.897333 3.187855 2.689580 1.467407 21 C 5.470624 4.786113 2.599129 1.467242 1.586395 22 C 6.606541 6.172159 3.887694 2.619524 2.679760 23 C 8.505420 8.404805 6.089225 4.792684 4.887775 24 C 8.791909 8.376166 6.050644 4.834763 4.713247 25 C 10.189392 9.647157 7.336212 6.189876 5.938328 26 C 11.280068 10.865390 8.500012 7.333261 7.179539 27 C 12.569755 12.058157 9.710943 8.584689 8.345141 28 C 12.873103 12.166503 9.906580 8.852498 8.463561 29 C 11.938608 11.099652 8.935301 7.939732 7.448348 30 C 10.575430 9.796374 7.606619 6.570269 6.119210 31 C 14.268199 13.502956 11.268610 10.247574 9.817600 32 H 1.080240 3.137377 4.463145 4.870843 5.412785 33 H 3.151287 1.079551 2.875823 4.062030 4.425320 34 H 5.110848 5.455476 4.160084 2.758308 2.217691 35 H 7.347042 6.895380 6.352689 5.385864 3.812645 36 H 5.942567 4.881511 2.756789 2.175434 2.211868 37 H 9.280282 9.329272 7.031059 5.733540 5.866022 38 H 11.216823 10.978826 8.584294 7.387203 7.378832 39 H 13.423969 12.994248 10.615646 9.476136 9.294977 40 H 12.359809 11.379284 9.330303 8.420082 7.827150 41 H 9.896456 8.990598 6.912642 5.949622 5.389611 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904360 3.175869 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639115 3.741092 4.073771 3.658352 2.644542 22 C 3.098243 4.146147 4.664309 4.598904 3.857678 23 C 4.748980 5.607437 6.339023 6.638826 6.124096 24 C 4.809768 5.543477 5.970042 6.148291 5.720238 25 C 6.041481 6.588777 6.822959 7.024720 6.759737 26 C 7.159078 7.707329 8.050814 8.348230 8.088517 27 C 8.344848 8.780628 8.989569 9.289140 9.132430 28 C 8.572183 8.888461 8.870377 9.091359 9.043694 29 C 7.673842 7.948303 7.781439 7.900425 7.884848 30 C 6.367274 6.747509 6.681156 6.777106 6.655240 31 C 9.927142 10.166421 10.062775 10.287634 10.315217 32 H 5.548448 6.176935 6.868093 6.524743 5.706274 33 H 5.513167 6.114071 6.002615 4.920001 3.921000 34 H 1.082049 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394927 4.392597 3.714907 2.709141 37 H 5.579771 6.383571 7.202148 7.607320 7.135652 38 H 7.262907 7.902123 8.425114 8.775507 8.434705 39 H 9.230576 9.676654 9.956432 10.306270 10.140985 40 H 8.131048 8.300763 7.946957 7.990750 8.072775 41 H 5.774525 6.114205 5.892983 5.864614 5.764155 42 H 4.309027 5.251014 5.278469 4.281194 2.974662 43 H 4.676382 5.872925 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093775 4.721088 3.028426 2.508351 1.400610 27 C 7.279628 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492800 5.521954 4.950452 3.765420 2.422056 30 C 5.133134 4.137117 3.768405 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295729 7.319564 9.048613 9.454145 10.879511 33 H 5.003228 6.456386 8.792685 8.603410 9.779688 34 H 2.953774 3.063595 4.300274 4.664212 5.988462 35 H 4.922226 5.323827 6.752774 6.298442 6.962184 36 H 1.085130 2.130199 4.480236 3.913996 4.953056 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288260 4.840344 2.737469 2.738096 2.162736 39 H 8.220318 6.865147 5.070783 4.653169 3.404471 40 H 6.953862 6.157731 5.889772 4.632817 3.404746 41 H 4.484830 3.744484 4.035275 2.679132 2.147664 42 H 2.758845 4.154227 6.486016 6.219158 7.372823 43 H 3.082749 4.119793 6.095449 6.159422 7.451190 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913057 13.228271 13.598821 12.713573 11.341184 33 H 11.051032 12.175639 12.169931 11.034656 9.786559 34 H 6.961554 8.220334 8.621870 7.868463 6.543209 35 H 8.143675 8.961607 8.749848 7.670242 6.702906 36 H 6.254994 7.325198 7.327613 6.258519 4.970860 37 H 2.922595 4.252579 5.282394 5.303586 4.304206 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735866 9.783573 8.717108 7.449058 43 H 8.517906 9.746555 10.031481 9.150079 7.832229 31 32 33 34 35 31 C 0.000000 32 H 15.006336 0.000000 33 H 13.458681 4.166948 0.000000 34 H 10.008338 5.504246 6.080768 0.000000 35 H 9.851829 7.882511 6.997030 4.191178 0.000000 36 H 8.645734 6.865465 4.864493 3.963299 5.177162 37 H 6.622024 9.745328 9.771027 5.005283 7.556355 38 H 4.582951 11.781794 11.257501 6.905974 8.587795 39 H 2.675670 14.045801 13.147918 9.025637 9.915794 40 H 2.676301 13.175516 11.220882 8.449657 7.757606 41 H 4.595917 10.706320 8.914773 6.106180 5.945036 42 H 11.092394 5.195672 2.573302 4.785175 6.271878 43 H 11.396390 4.810912 3.530605 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591404 2.279746 0.000000 39 H 8.313979 4.705974 2.453818 0.000000 40 H 6.590303 6.321181 4.956552 4.303159 0.000000 41 H 4.194366 4.776273 4.296246 4.955347 2.475364 42 H 2.491822 7.491431 8.824390 10.690024 8.997273 43 H 3.227438 6.971398 8.518707 10.596892 9.608719 41 42 43 41 H 0.000000 42 H 6.657303 0.000000 43 H 7.234686 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258408 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8520755624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8179281744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000003 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2821 1255. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001306 -0.000000263 -0.000000135 2 9 -0.000000228 -0.000001673 0.000000014 3 9 -0.000001216 0.000001164 0.000000132 4 8 0.000001121 0.000000675 -0.000000107 5 1 0.000001226 0.000000767 -0.000000110 6 7 0.000000035 0.000002036 -0.000000044 7 7 0.000000868 0.000001473 -0.000000081 8 7 0.000000280 0.000001737 -0.000000000 9 7 0.000000044 -0.000000143 -0.000000021 10 7 -0.000001002 -0.000001956 0.000000113 11 6 0.000000740 0.000001602 -0.000000038 12 6 -0.000000241 0.000002092 -0.000000003 13 6 0.000000260 0.000001713 -0.000000038 14 6 0.000000295 0.000000746 -0.000000017 15 6 -0.000000226 0.000000412 0.000000016 16 6 0.000000000 -0.000000469 0.000000004 17 6 -0.000000503 -0.000001014 0.000000053 18 6 -0.000001270 -0.000000888 0.000000128 19 6 -0.000001415 -0.000000157 0.000000128 20 6 -0.000001078 0.000000419 0.000000069 21 6 0.000000092 0.000000552 0.000000015 22 6 0.000000377 0.000000083 -0.000000039 23 6 0.000001200 -0.000000695 -0.000000129 24 6 0.000000490 -0.000000593 -0.000000021 25 6 0.000000179 -0.000000864 -0.000000020 26 6 0.000000592 -0.000001208 -0.000000077 27 6 0.000000301 -0.000001476 -0.000000030 28 6 -0.000000434 -0.000001458 0.000000048 29 6 -0.000000867 -0.000001097 0.000000108 30 6 -0.000000557 -0.000000833 0.000000068 31 6 -0.000000757 -0.000001719 0.000000056 32 1 0.000001059 0.000001451 -0.000000103 33 1 -0.000000716 0.000002394 0.000000065 34 1 0.000000599 -0.000000641 -0.000000052 35 1 -0.000001654 -0.000001329 0.000000140 36 1 -0.000000401 0.000000903 0.000000039 37 1 0.000001637 -0.000001058 -0.000000146 38 1 0.000001207 -0.000001287 -0.000000121 39 1 0.000000668 -0.000001772 -0.000000071 40 1 -0.000001468 -0.000001032 0.000000153 41 1 -0.000000924 -0.000000538 0.000000097 42 1 -0.000000301 0.000001910 0.000000028 43 1 0.000000684 0.000002036 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000884 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 0.000000046 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 1.82D-12 DEPred=-1.66D-11 R=-1.09D-01 Trust test=-1.09D-01 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.51076927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60035 0.39965 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 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-3.14143 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.910984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726220 5.241577 7.313073 2 9 0 -1.081857 8.017158 3.886793 3 9 0 3.941643 9.708353 4.064320 4 8 0 3.113917 5.632920 4.849588 5 1 0 3.282497 5.418424 3.910396 6 7 0 5.207465 7.486109 0.927577 7 7 0 4.350385 6.048705 2.434542 8 7 0 4.957715 7.084152 3.062230 9 7 0 2.066866 7.504844 8.473770 10 7 0 -0.539430 9.410675 15.374412 11 6 0 4.524259 6.338768 1.157637 12 6 0 5.457662 7.928355 2.149273 13 6 0 4.960708 7.154535 4.513462 14 6 0 3.562369 6.916852 5.053815 15 6 0 2.449994 8.030570 4.955207 16 6 0 1.092093 7.559603 4.616723 17 6 0 0.152588 8.435555 4.211225 18 6 0 0.395041 9.854178 4.354205 19 6 0 1.684713 10.264434 4.333316 20 6 0 2.693043 9.394715 4.472172 21 6 0 3.118936 7.538284 6.306806 22 6 0 2.337663 6.872041 7.368981 23 6 0 1.066128 5.465787 8.879126 24 6 0 1.345586 6.720386 9.345925 25 6 0 0.942361 7.281875 10.649964 26 6 0 0.409079 6.470531 11.659439 27 6 0 0.024229 7.012890 12.874891 28 6 0 0.175060 8.386302 13.099532 29 6 0 0.713358 9.206738 12.102141 30 6 0 1.092599 8.653100 10.889405 31 6 0 -0.219994 8.952802 14.357653 32 1 0 4.145283 5.699393 0.373739 33 1 0 5.983076 8.833414 2.414298 34 1 0 0.855992 6.507964 4.712345 35 1 0 -0.443602 10.491698 4.629308 36 1 0 3.764638 8.310652 6.711802 37 1 0 0.507906 4.673855 9.356453 38 1 0 0.300609 5.402587 11.506619 39 1 0 -0.386380 6.377470 13.651117 40 1 0 0.830829 10.269901 12.278324 41 1 0 1.509834 9.282257 10.112467 42 1 0 5.360167 8.120820 4.807220 43 1 0 5.603753 6.364767 4.909708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227670 0.000000 3 F 5.951015 5.303509 0.000000 4 O 2.854402 4.920984 4.232131 0.000000 5 H 3.745862 5.079523 4.343000 0.978013 0.000000 6 N 7.611278 6.970979 4.047201 4.816579 4.108289 7 N 5.598014 5.957608 4.026943 2.744846 1.927637 8 N 5.648656 6.166590 2.987142 2.949630 2.510058 9 N 2.566249 5.587242 5.273849 4.211307 5.162875 10 N 9.354129 11.584537 12.169092 11.763940 12.726698 11 C 6.849981 6.457075 4.488023 4.014697 3.157006 12 C 6.914279 6.766991 3.022269 4.248984 3.759341 13 C 4.686059 6.135913 2.786074 2.416388 2.488808 14 C 3.358904 4.913394 2.985871 1.375245 1.905523 15 C 3.723153 3.689940 2.415294 2.490116 2.933939 16 C 3.611878 2.338421 3.611400 2.802518 3.143471 17 C 4.722210 1.343193 3.999816 4.126953 4.357741 18 C 5.639417 2.402986 3.561416 5.045465 5.311335 19 C 5.840356 3.592150 2.339940 4.874432 5.120115 20 C 5.123867 4.060812 1.350450 3.804035 4.058809 21 C 2.868291 4.871595 3.227195 2.398734 3.203645 22 C 1.742239 5.012987 4.640927 2.912959 3.868788 23 C 1.714210 6.003892 7.032091 4.523113 5.440847 24 C 2.542488 6.113609 6.600212 4.952436 5.915378 25 C 3.988996 7.097787 7.632443 6.409295 7.373633 26 C 4.704901 8.064054 8.980441 7.375081 8.331334 27 C 6.080143 9.111414 10.011883 8.709533 9.670615 28 C 6.765981 9.305411 9.877754 9.180391 10.144195 29 C 6.299489 8.492928 8.676405 8.434120 9.383841 30 C 4.982982 7.359976 7.470769 7.048872 7.997833 31 C 8.196770 10.547850 11.128467 10.608481 11.571708 32 H 7.363139 6.710930 5.452854 4.593622 3.651204 33 H 7.417554 7.262768 2.766865 4.940231 4.603650 34 H 3.020732 2.591227 4.492623 2.425441 2.778155 35 H 6.282873 2.661212 4.490347 6.025960 6.335516 36 H 3.733082 5.617413 2.999009 3.325888 4.055283 37 H 2.445813 6.604710 8.071145 5.293669 6.157295 38 H 4.432169 8.173673 9.337267 7.230755 8.160546 39 H 6.776735 9.925436 11.033278 9.501229 10.452850 40 H 7.123165 8.896685 8.801270 9.049873 9.978463 41 H 4.920419 6.861221 6.532635 6.602169 7.519123 42 H 5.270191 6.508272 2.254855 3.352176 3.524763 43 H 4.698189 6.962337 3.828428 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173662 6.618691 6.149695 0.000000 10 N 15.666582 14.235637 13.682877 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401112 12 C 1.323149 2.200119 1.340192 7.188610 14.596803 13 C 3.609627 2.432542 1.452941 4.917426 12.381515 14 C 4.478419 2.869710 2.437497 3.778671 11.382382 15 C 4.911404 3.727335 3.281422 3.578192 10.927085 16 C 5.527340 4.202522 4.193511 3.978692 11.037038 17 C 6.102096 5.145401 5.122082 4.764448 11.227043 18 C 6.364665 5.814764 5.491834 5.028438 11.068645 19 C 5.632756 5.336995 4.737341 4.990464 11.295198 20 C 4.746500 4.253763 3.529218 4.469506 11.371365 21 C 5.770684 4.327787 3.756943 2.409087 9.955448 22 C 7.078456 5.392367 5.045569 1.301664 8.877457 23 C 9.190186 7.256638 7.183303 2.307281 7.767154 24 C 9.293494 7.566187 7.257040 1.377053 6.865391 25 C 10.618740 8.979337 8.586959 2.459685 5.389611 26 C 11.799525 10.040446 9.745698 3.737185 4.831680 27 C 13.031814 11.342229 10.983291 4.876910 3.509230 28 C 13.201968 11.689299 11.194500 5.074798 2.595171 29 C 12.166694 10.801092 10.209796 4.230071 3.509818 30 C 10.841218 9.427658 8.869351 2.846574 4.832466 31 C 14.559377 13.095140 12.565313 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147456 33 H 2.151080 3.228111 2.128638 7.336143 14.520360 34 H 5.849492 4.196437 4.458587 4.075328 11.137890 35 H 7.393980 6.894889 6.575814 5.477558 10.799771 36 H 6.018213 4.873854 4.030771 2.576099 9.735290 37 H 10.051895 8.035403 8.076359 3.350222 7.729825 38 H 11.846284 9.955940 9.788974 4.091128 5.632961 39 H 13.943051 12.180171 11.882057 5.839034 3.491919 40 H 12.479740 11.274121 10.588512 4.862917 3.493084 41 H 10.062844 8.801995 8.150177 2.480889 5.648366 42 H 3.934185 3.308009 2.069213 4.966774 12.171052 43 H 4.155938 2.792359 2.085199 5.148969 12.511046 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612705 1.517837 0.000000 15 C 4.646106 4.114581 2.695600 1.577171 0.000000 16 C 5.023493 5.028168 3.891134 2.589680 1.476576 17 C 5.729958 5.714255 4.985015 3.826620 2.448591 18 C 6.294966 5.848132 5.306482 4.375992 2.812398 19 C 5.792997 4.945953 4.520627 3.905255 2.441833 20 C 4.866037 3.897331 3.187855 2.689580 1.467407 21 C 5.470623 4.786113 2.599129 1.467242 1.586395 22 C 6.606541 6.172159 3.887693 2.619524 2.679761 23 C 8.505420 8.404804 6.089224 4.792683 4.887775 24 C 8.791908 8.376165 6.050644 4.834763 4.713248 25 C 10.189392 9.647156 7.336210 6.189876 5.938330 26 C 11.280068 10.865390 8.500011 7.333261 7.179540 27 C 12.569755 12.058156 9.710941 8.584689 8.345143 28 C 12.873104 12.166502 9.906578 8.852498 8.463564 29 C 11.938609 11.099651 8.935299 7.939732 7.448352 30 C 10.575431 9.796373 7.606616 6.570269 6.119214 31 C 14.268200 13.502955 11.268608 10.247573 9.817604 32 H 1.080240 3.137377 4.463145 4.870843 5.412785 33 H 3.151287 1.079552 2.875823 4.062030 4.425318 34 H 5.110847 5.455475 4.160084 2.758308 2.217691 35 H 7.347039 6.895377 6.352689 5.385865 3.812645 36 H 5.942567 4.881511 2.756789 2.175434 2.211868 37 H 9.280281 9.329271 7.031059 5.733540 5.866022 38 H 11.216822 10.978826 8.584294 7.387202 7.378832 39 H 13.423968 12.994248 10.615645 9.476136 9.294978 40 H 12.359811 11.379283 9.330300 8.420082 7.827154 41 H 9.896457 8.990597 6.912640 5.949622 5.389615 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904359 3.175870 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639115 3.741092 4.073772 3.658353 2.644542 22 C 3.098243 4.146149 4.664312 4.598906 3.857678 23 C 4.748981 5.607439 6.339026 6.638828 6.124097 24 C 4.809771 5.543482 5.970047 6.148295 5.720239 25 C 6.041486 6.588784 6.822968 7.024727 6.759740 26 C 7.159081 7.707334 8.050821 8.348234 8.088519 27 C 8.344852 8.780635 8.989578 9.289146 9.132433 28 C 8.572190 8.888472 8.870390 9.091368 9.043698 29 C 7.673850 7.948317 7.781454 7.900436 7.884853 30 C 6.367282 6.747521 6.681169 6.777116 6.655245 31 C 9.927149 10.166433 10.062789 10.287644 10.315221 32 H 5.548447 6.176932 6.868090 6.524742 5.706274 33 H 5.513165 6.114068 6.002611 4.919997 3.920998 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394928 4.392599 3.714908 2.709142 37 H 5.579772 6.383573 7.202151 7.607322 7.135653 38 H 7.262908 7.902125 8.425118 8.775510 8.434706 39 H 9.230580 9.676661 9.956440 10.306276 10.140988 40 H 8.131058 8.300778 7.946974 7.990763 8.072781 41 H 5.774534 6.114219 5.892999 5.864625 5.764160 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721089 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950453 3.765420 2.422056 30 C 5.133134 4.137117 3.768406 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295729 7.319563 9.048612 9.454145 10.879511 33 H 5.003227 6.456385 8.792684 8.603409 9.779687 34 H 2.953774 3.063595 4.300274 4.664214 5.988466 35 H 4.922229 5.323830 6.752779 6.298450 6.962196 36 H 1.085130 2.130199 4.480236 3.913996 4.953055 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288261 4.840344 2.737468 2.738096 2.162736 39 H 8.220318 6.865147 5.070783 4.653169 3.404471 40 H 6.953861 6.157731 5.889772 4.632817 3.404746 41 H 4.484830 3.744484 4.035275 2.679132 2.147664 42 H 2.758845 4.154227 6.486015 6.219157 7.372821 43 H 3.082749 4.119793 6.095448 6.159421 7.451188 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913056 13.228271 13.598822 12.713575 11.341186 33 H 11.051032 12.175638 12.169930 11.034654 9.786558 34 H 6.961556 8.220337 8.621875 7.868469 6.543215 35 H 8.143685 8.961619 8.749865 7.670262 6.702923 36 H 6.254993 7.325197 7.327612 6.258517 4.970858 37 H 2.922594 4.252579 5.282394 5.303587 4.304207 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735864 9.783571 8.717105 7.449056 43 H 8.517905 9.746553 10.031477 9.150074 7.832225 31 32 33 34 35 31 C 0.000000 32 H 15.006337 0.000000 33 H 13.458679 4.166948 0.000000 34 H 10.008344 5.504246 6.080767 0.000000 35 H 9.851848 7.882508 6.997026 4.191179 0.000000 36 H 8.645732 6.865465 4.864492 3.963298 5.177165 37 H 6.622025 9.745327 9.771026 5.005284 7.556360 38 H 4.582951 11.781793 11.257500 6.905974 8.587800 39 H 2.675670 14.045801 13.147917 9.025639 9.915805 40 H 2.676301 13.175519 11.220880 8.449665 7.757630 41 H 4.595917 10.706322 8.914771 6.106188 5.945056 42 H 11.092392 5.195673 2.573302 4.785175 6.271878 43 H 11.396386 4.810912 3.530606 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591405 2.279745 0.000000 39 H 8.313979 4.705974 2.453818 0.000000 40 H 6.590301 6.321182 4.956552 4.303159 0.000000 41 H 4.194363 4.776274 4.296246 4.955347 2.475364 42 H 2.491822 7.491431 8.824391 10.690023 8.997269 43 H 3.227438 6.971398 8.518707 10.596890 9.608714 41 42 43 41 H 0.000000 42 H 6.657300 0.000000 43 H 7.234682 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258407 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8519440521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8177966674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2354 1839. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1911 68. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001324 -0.000000264 -0.000000101 2 9 -0.000000264 -0.000001660 0.000000051 3 9 -0.000001200 0.000001152 0.000000080 4 8 0.000001109 0.000000680 -0.000000114 5 1 0.000001217 0.000000772 -0.000000114 6 7 0.000000031 0.000002045 -0.000000033 7 7 0.000000863 0.000001458 -0.000000090 8 7 0.000000290 0.000001763 -0.000000039 9 7 0.000000072 -0.000000142 -0.000000045 10 7 -0.000001077 -0.000001904 0.000000148 11 6 0.000000666 0.000001631 -0.000000035 12 6 -0.000000164 0.000002065 0.000000015 13 6 0.000000252 0.000001711 -0.000000025 14 6 0.000000283 0.000000777 -0.000000045 15 6 -0.000000213 0.000000322 -0.000000005 16 6 0.000000025 -0.000000475 -0.000000009 17 6 -0.000000460 -0.000001041 0.000000042 18 6 -0.000001315 -0.000000837 0.000000137 19 6 -0.000001478 -0.000000107 0.000000163 20 6 -0.000001021 0.000000385 0.000000069 21 6 0.000000045 0.000000574 0.000000018 22 6 0.000000413 0.000000091 -0.000000027 23 6 0.000001221 -0.000000741 -0.000000114 24 6 0.000000472 -0.000000589 -0.000000041 25 6 0.000000199 -0.000000873 -0.000000005 26 6 0.000000672 -0.000001249 -0.000000021 27 6 0.000000362 -0.000001370 0.000000024 28 6 -0.000000484 -0.000001398 0.000000121 29 6 -0.000000995 -0.000001133 0.000000179 30 6 -0.000000620 -0.000000790 0.000000067 31 6 -0.000000642 -0.000001856 -0.000000178 32 1 0.000001043 0.000001459 -0.000000102 33 1 -0.000000704 0.000002376 0.000000064 34 1 0.000000608 -0.000000611 -0.000000061 35 1 -0.000001627 -0.000001350 0.000000183 36 1 -0.000000400 0.000000900 0.000000042 37 1 0.000001625 -0.000001059 -0.000000145 38 1 0.000001262 -0.000001299 -0.000000105 39 1 0.000000714 -0.000001783 -0.000000074 40 1 -0.000001531 -0.000001039 0.000000109 41 1 -0.000000961 -0.000000523 0.000000065 42 1 -0.000000305 0.000001902 0.000000021 43 1 0.000000693 0.000002030 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 RMS 0.000000888 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 0.000000055 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 9.55D-12 DEPred=-4.91D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-9.32388336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45879 0.54121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 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0.00000 0.00899 D92 -3.12038 0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 -0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.894941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726226 5.241574 7.313074 2 9 0 -1.081857 8.017161 3.886810 3 9 0 3.941645 9.708352 4.064322 4 8 0 3.113919 5.632918 4.849587 5 1 0 3.282498 5.418423 3.910394 6 7 0 5.207455 7.486112 0.927572 7 7 0 4.350384 6.048704 2.434539 8 7 0 4.957713 7.084151 3.062225 9 7 0 2.066874 7.504840 8.473771 10 7 0 -0.539448 9.410683 15.374400 11 6 0 4.524252 6.338770 1.157633 12 6 0 5.457655 7.928357 2.149269 13 6 0 4.960711 7.154533 4.513458 14 6 0 3.562372 6.916849 5.053814 15 6 0 2.449998 8.030569 4.955210 16 6 0 1.092096 7.559603 4.616730 17 6 0 0.152590 8.435556 4.211238 18 6 0 0.395044 9.854179 4.354220 19 6 0 1.684716 10.264434 4.333328 20 6 0 2.693046 9.394714 4.472178 21 6 0 3.118943 7.538280 6.306807 22 6 0 2.337671 6.872036 7.368983 23 6 0 1.066133 5.465785 8.879127 24 6 0 1.345593 6.720383 9.345926 25 6 0 0.942364 7.281874 10.649963 26 6 0 0.409079 6.470532 11.659438 27 6 0 0.024224 7.012892 12.874887 28 6 0 0.175053 8.386305 13.099526 29 6 0 0.713354 9.206740 12.102135 30 6 0 1.092600 8.653099 10.889402 31 6 0 -0.220007 8.952807 14.357644 32 1 0 4.145274 5.699395 0.373735 33 1 0 5.983068 8.833418 2.414293 34 1 0 0.855995 6.507964 4.712349 35 1 0 -0.443598 10.491699 4.629328 36 1 0 3.764647 8.310648 6.711802 37 1 0 0.507909 4.673854 9.356454 38 1 0 0.300610 5.402588 11.506620 39 1 0 -0.386387 6.377474 13.651113 40 1 0 0.830822 10.269903 12.278316 41 1 0 1.509837 9.282256 10.112464 42 1 0 5.360170 8.120818 4.807216 43 1 0 5.603756 6.364764 4.909701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227667 0.000000 3 F 5.951015 5.303509 0.000000 4 O 2.854403 4.920985 4.232132 0.000000 5 H 3.745863 5.079526 4.343001 0.978013 0.000000 6 N 7.611278 6.970978 4.047200 4.816578 4.108288 7 N 5.598015 5.957613 4.026945 2.744846 1.927637 8 N 5.648656 6.166592 2.987143 2.949630 2.510057 9 N 2.566249 5.587235 5.273848 4.211307 5.162876 10 N 9.354129 11.584509 12.169087 11.763941 12.726698 11 C 6.849982 6.457078 4.488024 4.014697 3.157006 12 C 6.914279 6.766990 3.022267 4.248983 3.759340 13 C 4.686060 6.135913 2.786075 2.416389 2.488807 14 C 3.358904 4.913395 2.985872 1.375245 1.905523 15 C 3.723152 3.689940 2.415295 2.490116 2.933939 16 C 3.611877 2.338421 3.611400 2.802518 3.143473 17 C 4.722208 1.343193 3.999816 4.126954 4.357743 18 C 5.639414 2.402986 3.561416 5.045465 5.311337 19 C 5.840354 3.592150 2.339940 4.874432 5.120117 20 C 5.123866 4.060812 1.350450 3.804035 4.058811 21 C 2.868291 4.871594 3.227196 2.398734 3.203645 22 C 1.742239 5.012984 4.640927 2.912960 3.868789 23 C 1.714210 6.003883 7.032090 4.523114 5.440848 24 C 2.542488 6.113599 6.600211 4.952436 5.915379 25 C 3.988996 7.097772 7.632441 6.409296 7.373633 26 C 4.704901 8.064038 8.980440 7.375082 8.331336 27 C 6.080143 9.111394 10.011880 8.709534 9.670616 28 C 6.765981 9.305388 9.877750 9.180391 10.144195 29 C 6.299488 8.492906 8.676400 8.434120 9.383841 30 C 4.982982 7.359958 7.470765 7.048872 7.997833 31 C 8.196770 10.547824 11.128462 10.608481 11.571708 32 H 7.363140 6.710934 5.452855 4.593622 3.651203 33 H 7.417554 7.262764 2.766860 4.940230 4.603649 34 H 3.020731 2.591228 4.492623 2.425441 2.778155 35 H 6.282869 2.661212 4.490347 6.025960 6.335518 36 H 3.733082 5.617412 2.999010 3.325888 4.055283 37 H 2.445813 6.604700 8.071145 5.293670 6.157296 38 H 4.432170 8.173660 9.337266 7.230757 8.160548 39 H 6.776735 9.925416 11.033276 9.501230 10.452851 40 H 7.123165 8.896661 8.801265 9.049873 9.978462 41 H 4.920418 6.861203 6.532631 6.602168 7.519122 42 H 5.270192 6.508272 2.254855 3.352176 3.524763 43 H 4.698191 6.962338 3.828428 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618692 6.149696 0.000000 10 N 15.666579 14.235637 13.682879 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401110 12 C 1.323149 2.200119 1.340192 7.188608 14.596802 13 C 3.609627 2.432542 1.452941 4.917427 12.381519 14 C 4.478418 2.869711 2.437497 3.778671 11.382383 15 C 4.911401 3.727336 3.281422 3.578191 10.927078 16 C 5.527338 4.202525 4.193511 3.978688 11.037024 17 C 6.102095 5.145405 5.122083 4.764442 11.227020 18 C 6.364665 5.814768 5.491835 5.028430 11.068619 19 C 5.632755 5.337000 4.737342 4.990458 11.295179 20 C 4.746498 4.253766 3.529219 4.469503 11.371355 21 C 5.770683 4.327788 3.756943 2.409086 9.955448 22 C 7.078455 5.392368 5.045570 1.301664 8.877457 23 C 9.190185 7.256640 7.183304 2.307281 7.767154 24 C 9.293492 7.566188 7.257040 1.377053 6.865391 25 C 10.618738 8.979338 8.586960 2.459685 5.389610 26 C 11.799524 10.040448 9.745700 3.737185 4.831680 27 C 13.031813 11.342230 10.983293 4.876910 3.509229 28 C 13.201965 11.689300 11.194501 5.074799 2.595171 29 C 12.166691 10.801093 10.209796 4.230072 3.509818 30 C 10.841215 9.427659 8.869351 2.846574 4.832465 31 C 14.559374 13.095141 12.565315 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147453 33 H 2.151080 3.228111 2.128638 7.336141 14.520359 34 H 5.849488 4.196438 4.458586 4.075326 11.137880 35 H 7.393980 6.894894 6.575816 5.477548 10.799738 36 H 6.018212 4.873855 4.030771 2.576100 9.735292 37 H 10.051894 8.035405 8.076361 3.350222 7.729825 38 H 11.846284 9.955942 9.788976 4.091128 5.632961 39 H 13.943050 12.180174 11.882060 5.839034 3.491919 40 H 12.479736 11.274121 10.588512 4.862917 3.493084 41 H 10.062840 8.801994 8.150176 2.480889 5.648366 42 H 3.934185 3.308009 2.069213 4.966775 12.171057 43 H 4.155939 2.792359 2.085199 5.148971 12.511055 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612704 1.517837 0.000000 15 C 4.646106 4.114578 2.695600 1.577171 0.000000 16 C 5.023493 5.028166 3.891134 2.589680 1.476576 17 C 5.729961 5.714253 4.985016 3.826620 2.448591 18 C 6.294969 5.848131 5.306483 4.375992 2.812398 19 C 5.793000 4.945952 4.520627 3.905255 2.441833 20 C 4.866037 3.897329 3.187855 2.689580 1.467407 21 C 5.470623 4.786112 2.599129 1.467242 1.586395 22 C 6.606541 6.172158 3.887694 2.619525 2.679760 23 C 8.505420 8.404804 6.089226 4.792684 4.887773 24 C 8.791908 8.376165 6.050646 4.834763 4.713246 25 C 10.189392 9.647155 7.336213 6.189876 5.938326 26 C 11.280068 10.865390 8.500014 7.333262 7.179537 27 C 12.569755 12.058156 9.710945 8.584690 8.345138 28 C 12.873102 12.166501 9.906581 8.852498 8.463558 29 C 11.938607 11.099649 8.935302 7.939732 7.448346 30 C 10.575428 9.796371 7.606619 6.570268 6.119209 31 C 14.268198 13.502954 11.268612 10.247574 9.817597 32 H 1.080240 3.137377 4.463145 4.870842 5.412785 33 H 3.151287 1.079551 2.875823 4.062028 4.425314 34 H 5.110846 5.455472 4.160084 2.758308 2.217691 35 H 7.347042 6.895376 6.352689 5.385864 3.812645 36 H 5.942567 4.881510 2.756790 2.175434 2.211869 37 H 9.280281 9.329271 7.031061 5.733540 5.866020 38 H 11.216823 10.978827 8.584297 7.387204 7.378830 39 H 13.423968 12.994248 10.615650 9.476137 9.294974 40 H 12.359807 11.379281 9.330302 8.420082 7.827148 41 H 9.896454 8.990594 6.912641 5.949621 5.389610 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904359 3.175871 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639115 3.741091 4.073771 3.658352 2.644541 22 C 3.098242 4.146146 4.664308 4.598903 3.857677 23 C 4.748977 5.607432 6.339018 6.638823 6.124094 24 C 4.809766 5.543473 5.970037 6.148287 5.720235 25 C 6.041478 6.588772 6.822953 7.024716 6.759734 26 C 7.159074 7.707321 8.050806 8.348223 8.088514 27 C 8.344843 8.780619 8.989559 9.289133 9.132426 28 C 8.572179 8.888454 8.870368 9.091352 9.043689 29 C 7.673839 7.948298 7.781432 7.900419 7.884844 30 C 6.367272 6.747505 6.681151 6.777102 6.655237 31 C 9.927137 10.166412 10.062765 10.287626 10.315212 32 H 5.548448 6.176936 6.868094 6.524745 5.706276 33 H 5.513161 6.114064 6.002607 4.919993 3.920993 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394927 4.392597 3.714907 2.709141 37 H 5.579768 6.383565 7.202142 7.607316 7.135649 38 H 7.262902 7.902114 8.425106 8.775501 8.434702 39 H 9.230570 9.676644 9.956422 10.306262 10.140981 40 H 8.131046 8.300758 7.946951 7.990745 8.072771 41 H 5.774525 6.114204 5.892981 5.864611 5.764152 42 H 4.309026 5.251014 5.278468 4.281194 2.974662 43 H 4.676382 5.872925 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721089 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950452 3.765420 2.422056 30 C 5.133134 4.137117 3.768405 2.486306 1.400057 31 C 8.829804 7.727400 6.620243 5.705448 4.229659 32 H 6.295729 7.319563 9.048612 9.454144 10.879510 33 H 5.003225 6.456383 8.792683 8.603408 9.779685 34 H 2.953774 3.063595 4.300271 4.664210 5.988460 35 H 4.922226 5.323826 6.752769 6.298438 6.962177 36 H 1.085130 2.130199 4.480236 3.913997 4.953056 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288261 4.840344 2.737469 2.738096 2.162736 39 H 8.220318 6.865147 5.070783 4.653169 3.404471 40 H 6.953861 6.157731 5.889772 4.632817 3.404746 41 H 4.484829 3.744483 4.035275 2.679132 2.147664 42 H 2.758845 4.154228 6.486017 6.219159 7.372824 43 H 3.082750 4.119794 6.095452 6.159425 7.451193 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454172 3.720412 32 H 11.913056 13.228270 13.598820 12.713572 11.341183 33 H 11.051031 12.175638 12.169929 11.034652 9.786555 34 H 6.961550 8.220329 8.621867 7.868461 6.543208 35 H 8.143666 8.961595 8.749838 7.670235 6.702900 36 H 6.254995 7.325199 7.327614 6.258519 4.970860 37 H 2.922594 4.252579 5.282394 5.303587 4.304206 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407859 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613344 9.735868 9.783575 8.717108 7.449058 43 H 8.517911 9.746560 10.031485 9.150080 7.832230 31 32 33 34 35 31 C 0.000000 32 H 15.006334 0.000000 33 H 13.458678 4.166948 0.000000 34 H 10.008334 5.504245 6.080763 0.000000 35 H 9.851817 7.882512 6.997022 4.191179 0.000000 36 H 8.645734 6.865465 4.864490 3.963299 5.177162 37 H 6.622024 9.745327 9.771025 5.005280 7.556349 38 H 4.582951 11.781793 11.257501 6.905970 8.587784 39 H 2.675670 14.045800 13.147918 9.025632 9.915781 40 H 2.676301 13.175515 11.220877 8.449656 7.757600 41 H 4.595917 10.706319 8.914768 6.106181 5.945034 42 H 11.092396 5.195673 2.573301 4.785174 6.271877 43 H 11.396394 4.810912 3.530607 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591406 2.279746 0.000000 39 H 8.313981 4.705974 2.453818 0.000000 40 H 6.590303 6.321181 4.956552 4.303159 0.000000 41 H 4.194364 4.776273 4.296246 4.955347 2.475364 42 H 2.491823 7.491433 8.824394 10.690027 8.997272 43 H 3.227438 6.971402 8.518713 10.596899 9.608720 41 42 43 41 H 0.000000 42 H 6.657301 0.000000 43 H 7.234686 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258410 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8523216061 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181742120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000006 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1235 249. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1768 1275. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001342 -0.000000294 -0.000000117 2 9 -0.000000218 -0.000001667 0.000000012 3 9 -0.000001171 0.000001151 0.000000111 4 8 0.000001122 0.000000654 -0.000000122 5 1 0.000001214 0.000000769 -0.000000112 6 7 0.000000114 0.000001990 -0.000000011 7 7 0.000000759 0.000001513 -0.000000076 8 7 0.000000294 0.000001746 -0.000000014 9 7 -0.000000015 -0.000000117 -0.000000040 10 7 -0.000000950 -0.000002002 0.000000078 11 6 0.000000741 0.000001591 -0.000000058 12 6 -0.000000233 0.000002121 -0.000000005 13 6 0.000000242 0.000001720 -0.000000029 14 6 0.000000322 0.000000813 0.000000002 15 6 -0.000000236 0.000000327 0.000000051 16 6 -0.000000001 -0.000000480 0.000000035 17 6 -0.000000504 -0.000000993 0.000000033 18 6 -0.000001255 -0.000000852 0.000000089 19 6 -0.000001549 -0.000000170 0.000000096 20 6 -0.000001032 0.000000439 0.000000140 21 6 0.000000113 0.000000567 -0.000000026 22 6 0.000000324 0.000000097 -0.000000032 23 6 0.000001205 -0.000000708 -0.000000108 24 6 0.000000488 -0.000000580 -0.000000038 25 6 0.000000154 -0.000000883 -0.000000022 26 6 0.000000629 -0.000001221 -0.000000085 27 6 0.000000344 -0.000001596 -0.000000041 28 6 -0.000000407 -0.000001476 0.000000001 29 6 -0.000000872 -0.000001035 0.000000012 30 6 -0.000000598 -0.000000822 0.000000037 31 6 -0.000000848 -0.000001610 0.000000234 32 1 0.000001059 0.000001445 -0.000000099 33 1 -0.000000700 0.000002370 0.000000062 34 1 0.000000601 -0.000000623 -0.000000046 35 1 -0.000001630 -0.000001348 0.000000134 36 1 -0.000000392 0.000000899 0.000000037 37 1 0.000001665 -0.000001061 -0.000000139 38 1 0.000001243 -0.000001276 -0.000000100 39 1 0.000000707 -0.000001784 -0.000000036 40 1 -0.000001496 -0.000001014 0.000000151 41 1 -0.000000960 -0.000000534 0.000000090 42 1 -0.000000296 0.000001898 0.000000023 43 1 0.000000680 0.000002034 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000052 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -4.55D-13 DEPred=-4.89D-12 R= 9.29D-02 Trust test= 9.29D-02 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.01409851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938849D-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 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 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2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 -0.00000 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D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.147281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726213 5.241580 7.313073 2 9 0 -1.081855 8.017161 3.886767 3 9 0 3.941646 9.708353 4.064323 4 8 0 3.113909 5.632923 4.849589 5 1 0 3.282491 5.418427 3.910397 6 7 0 5.207481 7.486102 0.927584 7 7 0 4.350385 6.048705 2.434547 8 7 0 4.957716 7.084150 3.062236 9 7 0 2.066851 7.504850 8.473766 10 7 0 -0.539403 9.410663 15.374429 11 6 0 4.524268 6.338764 1.157642 12 6 0 5.457672 7.928349 2.149281 13 6 0 4.960704 7.154535 4.513468 14 6 0 3.562362 6.916854 5.053816 15 6 0 2.449989 8.030575 4.955204 16 6 0 1.092089 7.559608 4.616715 17 6 0 0.152588 8.435559 4.211205 18 6 0 0.395041 9.854182 4.354178 19 6 0 1.684714 10.264437 4.333297 20 6 0 2.693042 9.394717 4.472166 21 6 0 3.118925 7.538289 6.306805 22 6 0 2.337649 6.872046 7.368979 23 6 0 1.066122 5.465789 8.879127 24 6 0 1.345576 6.720389 9.345924 25 6 0 0.942355 7.281876 10.649965 26 6 0 0.409088 6.470528 11.659445 27 6 0 0.024245 7.012883 12.874900 28 6 0 0.175069 8.386296 13.099541 29 6 0 0.713351 9.206737 12.102145 30 6 0 1.092585 8.653102 10.889405 31 6 0 -0.219975 8.952793 14.357666 32 1 0 4.145294 5.699389 0.373743 33 1 0 5.983089 8.833407 2.414307 34 1 0 0.855986 6.507971 4.712342 35 1 0 -0.443603 10.491705 4.629271 36 1 0 3.764629 8.310656 6.711802 37 1 0 0.507906 4.673855 9.356456 38 1 0 0.300625 5.402583 11.506626 39 1 0 -0.386351 6.377461 13.651131 40 1 0 0.830816 10.269901 12.278327 41 1 0 1.509809 9.282263 10.112463 42 1 0 5.360164 8.120819 4.807227 43 1 0 5.603745 6.364765 4.909717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227683 0.000000 3 F 5.951014 5.303510 0.000000 4 O 2.854400 4.920981 4.232129 0.000000 5 H 3.745861 5.079517 4.342999 0.978013 0.000000 6 N 7.611279 6.970978 4.047205 4.816580 4.108290 7 N 5.598012 5.957600 4.026941 2.744845 1.927636 8 N 5.648653 6.166586 2.987142 2.949630 2.510058 9 N 2.566249 5.587251 5.273848 4.211307 5.162875 10 N 9.354129 11.584580 12.169097 11.763939 12.726698 11 C 6.849982 6.457071 4.488025 4.014698 3.157007 12 C 6.914279 6.766991 3.022273 4.248985 3.759342 13 C 4.686055 6.135911 2.786072 2.416388 2.488808 14 C 3.358902 4.913393 2.985869 1.375245 1.905523 15 C 3.723156 3.689940 2.415294 2.490117 2.933939 16 C 3.611885 2.338421 3.611400 2.802517 3.143470 17 C 4.722222 1.343193 3.999817 4.126951 4.357736 18 C 5.639431 2.402986 3.561416 5.045464 5.311331 19 C 5.840366 3.592150 2.339940 4.874431 5.120112 20 C 5.123871 4.060813 1.350450 3.804034 4.058808 21 C 2.868291 4.871597 3.227193 2.398734 3.203645 22 C 1.742240 5.012993 4.640925 2.912959 3.868788 23 C 1.714210 6.003912 7.032092 4.523112 5.440846 24 C 2.542488 6.113627 6.600213 4.952435 5.915378 25 C 3.988996 7.097811 7.632445 6.409294 7.373632 26 C 4.704900 8.064088 8.980443 7.375078 8.331333 27 C 6.080143 9.111453 10.011886 8.709531 9.670614 28 C 6.765981 9.305446 9.877758 9.180390 10.144195 29 C 6.299489 8.492955 8.676409 8.434120 9.383842 30 C 4.982983 7.359997 7.470773 7.048873 7.997835 31 C 8.196770 10.547889 11.128472 10.608480 11.571708 32 H 7.363140 6.710923 5.452856 4.593623 3.651204 33 H 7.417554 7.262770 2.766871 4.940232 4.603651 34 H 3.020736 2.591227 4.492624 2.425441 2.778155 35 H 6.282890 2.661211 4.490347 6.025960 6.335512 36 H 3.733081 5.617417 2.999006 3.325888 4.055282 37 H 2.445813 6.604736 8.071147 5.293668 6.157294 38 H 4.432168 8.173709 9.337267 7.230751 8.160543 39 H 6.776734 9.925479 11.033281 9.501226 10.452848 40 H 7.123166 8.896709 8.801276 9.049874 9.978465 41 H 4.920420 6.861232 6.532640 6.602171 7.519125 42 H 5.270187 6.508272 2.254853 3.352176 3.524763 43 H 4.698182 6.962334 3.828426 2.595860 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173664 6.618690 6.149695 0.000000 10 N 15.666587 14.235636 13.682875 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805404 15.401116 12 C 1.323149 2.200119 1.340192 7.188611 14.596805 13 C 3.609627 2.432542 1.452941 4.917425 12.381509 14 C 4.478421 2.869710 2.437497 3.778670 11.382381 15 C 4.911409 3.727334 3.281424 3.578193 10.927093 16 C 5.527345 4.202520 4.193511 3.978694 11.037055 17 C 6.102096 5.145394 5.122079 4.764457 11.227077 18 C 6.364663 5.814756 5.491830 5.028451 11.068687 19 C 5.632754 5.336989 4.737337 4.990474 11.295230 20 C 4.746502 4.253760 3.529217 4.469510 11.371380 21 C 5.770686 4.327786 3.756943 2.409087 9.955449 22 C 7.078458 5.392366 5.045569 1.301664 8.877457 23 C 9.190188 7.256637 7.183301 2.307281 7.767155 24 C 9.293496 7.566185 7.257038 1.377053 6.865391 25 C 10.618743 8.979336 8.586958 2.459685 5.389611 26 C 11.799526 10.040443 9.745694 3.737185 4.831680 27 C 13.031816 11.342226 10.983287 4.876910 3.509229 28 C 13.201972 11.689298 11.194498 5.074798 2.595171 29 C 12.166700 10.801093 10.209797 4.230072 3.509819 30 C 10.841224 9.427659 8.869353 2.846574 4.832466 31 C 14.559381 13.095140 12.565311 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555115 16.147462 33 H 2.151080 3.228111 2.128638 7.336145 14.520361 34 H 5.849499 4.196438 4.458590 4.075326 11.137901 35 H 7.393977 6.894881 6.575810 5.477575 10.799827 36 H 6.018214 4.873853 4.030770 2.576100 9.735287 37 H 10.051897 8.035402 8.076357 3.350222 7.729826 38 H 11.846283 9.955935 9.788967 4.091127 5.632961 39 H 13.943051 12.180168 11.882051 5.839033 3.491919 40 H 12.479748 11.274123 10.588514 4.862918 3.493085 41 H 10.062852 8.801997 8.150182 2.480891 5.648367 42 H 3.934185 3.308009 2.069213 4.966773 12.171045 43 H 4.155937 2.792360 2.085199 5.148967 12.511033 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612706 1.517837 0.000000 15 C 4.646109 4.114585 2.695601 1.577172 0.000000 16 C 5.023495 5.028172 3.891134 2.589679 1.476576 17 C 5.729955 5.714255 4.985014 3.826619 2.448591 18 C 6.294960 5.848131 5.306481 4.375992 2.812399 19 C 5.792992 4.945952 4.520626 3.905255 2.441834 20 C 4.866036 3.897334 3.187854 2.689580 1.467407 21 C 5.470624 4.786114 2.599129 1.467242 1.586395 22 C 6.606542 6.172160 3.887692 2.619524 2.679761 23 C 8.505421 8.404804 6.089220 4.792682 4.887779 24 C 8.791910 8.376166 6.050641 4.834762 4.713251 25 C 10.189394 9.647157 7.336207 6.189875 5.938335 26 C 11.280068 10.865388 8.500003 7.333258 7.179546 27 C 12.569756 12.058155 9.710933 8.584687 8.345150 28 C 12.873107 12.166503 9.906573 8.852497 8.463571 29 C 11.938613 11.099655 8.935297 7.939733 7.448358 30 C 10.575435 9.796378 7.606616 6.570270 6.119218 31 C 14.268203 13.502956 11.268602 10.247572 9.817612 32 H 1.080240 3.137377 4.463145 4.870843 5.412787 33 H 3.151287 1.079551 2.875823 4.062032 4.425324 34 H 5.110853 5.455481 4.160085 2.758308 2.217691 35 H 7.347031 6.895375 6.352688 5.385866 3.812646 36 H 5.942567 4.881511 2.756788 2.175434 2.211868 37 H 9.280282 9.329271 7.031054 5.733538 5.866028 38 H 11.216821 10.978822 8.584283 7.387198 7.378837 39 H 13.423969 12.994245 10.615635 9.476133 9.294986 40 H 12.359816 11.379289 9.330300 8.420084 7.827160 41 H 9.896462 8.990604 6.912644 5.949625 5.389618 42 H 4.146555 2.666689 1.086079 2.177712 2.915332 43 H 3.904358 3.175869 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639115 3.741095 4.073777 3.658358 2.644542 22 C 3.098244 4.146155 4.664321 4.598913 3.857680 23 C 4.748990 5.607457 6.339046 6.638843 6.124104 24 C 4.809778 5.543498 5.970067 6.148310 5.720245 25 C 6.041495 6.588805 6.822995 7.024747 6.759749 26 C 7.159095 7.707361 8.050854 8.348258 8.088529 27 C 8.344868 8.780666 8.989615 9.289173 9.132445 28 C 8.572204 8.888501 8.870426 9.091396 9.043710 29 C 7.673860 7.948339 7.781484 7.900460 7.884864 30 C 6.367289 6.747539 6.681194 6.777136 6.655254 31 C 9.927165 10.166465 10.062829 10.287674 10.315235 32 H 5.548449 6.176928 6.868083 6.524736 5.706274 33 H 5.513170 6.114071 6.002613 4.920000 3.921003 34 H 1.082049 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477921 4.394932 4.392606 3.714915 2.709143 37 H 5.579784 6.383595 7.202175 7.607340 7.135661 38 H 7.262923 7.902153 8.425151 8.775533 8.434715 39 H 9.230597 9.676695 9.956480 10.306305 10.141000 40 H 8.131067 8.300799 7.947003 7.990787 8.072792 41 H 5.774537 6.114230 5.893017 5.864642 5.764168 42 H 4.309027 5.251014 5.278470 4.281196 2.974664 43 H 4.676381 5.872923 6.294065 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093774 4.721088 3.028426 2.508351 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492801 5.521955 4.950453 3.765420 2.422056 30 C 5.133136 4.137118 3.768406 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295729 7.319564 9.048614 9.454146 10.879514 33 H 5.003229 6.456387 8.792685 8.603411 9.779688 34 H 2.953772 3.063592 4.300279 4.664215 5.988469 35 H 4.922235 5.323842 6.752805 6.298476 6.962230 36 H 1.085130 2.130199 4.480235 3.913995 4.953054 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288258 4.840343 2.737469 2.738096 2.162736 39 H 8.220316 6.865146 5.070783 4.653169 3.404471 40 H 6.953864 6.157732 5.889773 4.632818 3.404746 41 H 4.484833 3.744485 4.035275 2.679132 2.147664 42 H 2.758845 4.154226 6.486011 6.219154 7.372818 43 H 3.082749 4.119791 6.095440 6.159415 7.451180 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913058 13.228274 13.598827 12.713580 11.341190 33 H 11.051030 12.175637 12.169931 11.034659 9.786563 34 H 6.961564 8.220346 8.621883 7.868473 6.543216 35 H 8.143728 8.961668 8.749913 7.670302 6.702956 36 H 6.254990 7.325194 7.327610 6.258518 4.970860 37 H 2.922595 4.252580 5.282394 5.303587 4.304206 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613333 9.735856 9.783565 8.717104 7.449056 43 H 8.517891 9.746538 10.031467 9.150069 7.832223 31 32 33 34 35 31 C 0.000000 32 H 15.006342 0.000000 33 H 13.458680 4.166948 0.000000 34 H 10.008353 5.504252 6.080773 0.000000 35 H 9.851900 7.882499 6.997027 4.191178 0.000000 36 H 8.645730 6.865465 4.864493 3.963297 5.177174 37 H 6.622026 9.745329 9.771025 5.005291 7.556391 38 H 4.582951 11.781793 11.257496 6.905984 8.587843 39 H 2.675670 14.045804 13.147914 9.025651 9.915858 40 H 2.676301 13.175525 11.220887 8.449668 7.757667 41 H 4.595917 10.706327 8.914780 6.106185 5.945080 42 H 11.092385 5.195673 2.573302 4.785175 6.271880 43 H 11.396374 4.810911 3.530604 4.754017 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591399 2.279746 0.000000 39 H 8.313974 4.705975 2.453818 0.000000 40 H 6.590303 6.321182 4.956552 4.303159 0.000000 41 H 4.194368 4.776273 4.296246 4.955347 2.475364 42 H 2.491821 7.491425 8.824380 10.690012 8.997270 43 H 3.227437 6.971387 8.518690 10.596873 9.608712 41 42 43 41 H 0.000000 42 H 6.657305 0.000000 43 H 7.234685 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258400 0.0643660 0.0619600 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8512499238 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8171025564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000022 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1911 68. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001236 -0.000000253 -0.000000100 2 9 -0.000000245 -0.000001689 0.000000069 3 9 -0.000001142 0.000001182 0.000000114 4 8 0.000001057 0.000000729 -0.000000047 5 1 0.000001252 0.000000776 -0.000000133 6 7 -0.000000054 0.000002110 -0.000000201 7 7 0.000001185 0.000001501 -0.000000038 8 7 0.000000146 0.000001774 -0.000000135 9 7 0.000000156 -0.000000172 0.000000101 10 7 -0.000001100 -0.000001900 0.000000071 11 6 0.000000554 0.000001601 0.000000007 12 6 -0.000000124 0.000001926 0.000000273 13 6 0.000000201 0.000001684 -0.000000107 14 6 0.000000381 0.000000811 -0.000000145 15 6 -0.000000104 0.000000229 -0.000000012 16 6 -0.000000035 -0.000000472 -0.000000060 17 6 -0.000000419 -0.000000830 0.000000046 18 6 -0.000001258 -0.000000945 0.000000199 19 6 -0.000001579 -0.000000096 0.000000241 20 6 -0.000001110 0.000000359 -0.000000076 21 6 -0.000000157 0.000000571 0.000000012 22 6 0.000000608 0.000000035 0.000000019 23 6 0.000001239 -0.000000735 -0.000000122 24 6 0.000000481 -0.000000604 -0.000000074 25 6 0.000000239 -0.000000829 0.000000000 26 6 0.000000665 -0.000001244 -0.000000024 27 6 0.000000313 -0.000001334 0.000000022 28 6 -0.000000488 -0.000001443 0.000000033 29 6 -0.000000931 -0.000001143 0.000000218 30 6 -0.000000594 -0.000000840 0.000000052 31 6 -0.000000631 -0.000001834 -0.000000027 32 1 0.000001038 0.000001464 -0.000000134 33 1 -0.000000719 0.000002426 0.000000046 34 1 0.000000610 -0.000000681 -0.000000055 35 1 -0.000001591 -0.000001366 0.000000153 36 1 -0.000000429 0.000000941 0.000000051 37 1 0.000001564 -0.000001042 -0.000000178 38 1 0.000001200 -0.000001305 -0.000000136 39 1 0.000000653 -0.000001769 -0.000000101 40 1 -0.000001514 -0.000001027 0.000000123 41 1 -0.000000933 -0.000000519 0.000000077 42 1 -0.000000327 0.000001916 0.000000026 43 1 0.000000707 0.000002039 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000092 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= 3.64D-12 DEPred=-1.15D-11 R=-3.17D-01 Trust test=-3.17D-01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.18350959D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 -0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 -0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 -0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 0.00000 0.00000 0.00000 2.11311 A26 2.02385 0.00000 0.00000 0.00000 0.00000 2.02385 A27 2.16544 -0.00000 0.00000 0.00000 0.00000 2.16545 A28 1.95344 0.00000 0.00000 -0.00000 -0.00000 1.95344 A29 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A30 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09788 -0.00000 0.00000 -0.00000 -0.00000 2.09788 A32 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A35 2.07543 0.00000 0.00000 -0.00000 -0.00000 2.07543 A36 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A37 2.04375 0.00000 0.00000 -0.00000 -0.00000 2.04375 A38 2.06031 -0.00000 0.00000 0.00000 0.00000 2.06031 A39 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A40 2.11662 -0.00000 0.00000 -0.00000 -0.00000 2.11662 A41 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 A42 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A43 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A44 2.19299 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02679 -0.00000 0.00000 0.00000 0.00000 2.02679 A46 2.12883 -0.00000 0.00000 -0.00000 -0.00000 2.12883 A47 1.92626 0.00000 0.00000 -0.00000 -0.00000 1.92626 A48 1.94694 0.00000 0.00000 -0.00000 -0.00000 1.94694 A49 1.99236 -0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19515 0.00000 0.00000 0.00000 0.00000 2.19515 A51 2.09557 -0.00000 0.00000 -0.00000 -0.00000 2.09557 A52 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A53 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A54 2.24906 0.00000 0.00000 0.00000 0.00000 2.24906 A55 1.99707 -0.00000 0.00000 -0.00000 -0.00000 1.99707 A56 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A57 2.20781 0.00000 0.00000 0.00000 0.00000 2.20781 A58 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A59 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A60 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10257 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.07307 0.00000 0.00000 0.00000 0.00000 2.07307 A64 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A65 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A66 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A67 2.09714 0.00000 0.00000 0.00000 0.00000 2.09714 A68 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A69 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A70 2.08836 0.00000 0.00000 -0.00000 -0.00000 2.08836 A71 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A72 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A73 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08001 -0.00000 0.00000 0.00000 0.00000 2.08001 A75 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A76 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13215 0.00000 0.00000 0.00002 0.00002 3.13217 D3 -0.00754 -0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12301 -0.00000 0.00000 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2.44285 0.00000 0.00000 0.00000 0.00000 2.44286 D42 -0.10806 0.00000 0.00000 -0.00001 -0.00001 -0.10807 D43 0.08109 -0.00000 0.00000 -0.00000 -0.00000 0.08108 D44 2.67796 0.00000 0.00000 0.00000 0.00000 2.67796 D45 -2.39947 -0.00000 0.00000 -0.00001 -0.00001 -2.39948 D46 0.19740 -0.00000 0.00000 0.00000 0.00000 0.19740 D47 -2.87575 -0.00000 0.00000 -0.00002 -0.00002 -2.87577 D48 0.28219 -0.00000 0.00000 -0.00001 -0.00001 0.28218 D49 -0.25463 -0.00000 0.00000 -0.00001 -0.00001 -0.25464 D50 2.90332 -0.00000 0.00000 -0.00001 -0.00001 2.90331 D51 2.30893 -0.00000 0.00000 -0.00002 -0.00002 2.30891 D52 -0.81631 -0.00000 0.00000 -0.00001 -0.00001 -0.81633 D53 0.02164 -0.00000 0.00000 0.00001 0.00001 0.02165 D54 3.06572 0.00000 0.00000 0.00002 0.00002 3.06574 D55 -2.54978 -0.00000 0.00000 0.00000 0.00000 -2.54978 D56 0.49430 0.00000 0.00000 0.00001 0.00001 0.49431 D57 1.17623 0.00000 0.00000 0.00001 0.00001 1.17624 D58 -2.06288 0.00000 0.00000 0.00002 0.00002 -2.06286 D59 -0.23587 -0.00000 0.00000 0.00000 0.00000 -0.23587 D60 -2.57319 0.00000 0.00000 0.00000 0.00000 -2.57319 D61 2.28093 -0.00000 0.00000 -0.00001 -0.00001 2.28092 D62 -0.05639 -0.00000 0.00000 -0.00000 -0.00000 -0.05640 D63 3.12898 0.00000 0.00000 0.00000 0.00000 3.12899 D64 -0.20703 0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 -0.00000 0.00000 0.00000 0.00000 -0.02914 D66 2.91803 -0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.84899 -0.00000 0.00000 0.00000 0.00000 -2.84899 D68 0.46128 -0.00000 0.00000 -0.00000 -0.00000 0.46128 D69 0.48345 0.00000 0.00000 0.00000 0.00000 0.48346 D70 -2.48946 0.00000 0.00000 -0.00000 -0.00000 -2.48946 D71 -0.25036 -0.00000 0.00000 0.00000 0.00000 -0.25036 D72 2.71138 -0.00000 0.00000 0.00000 0.00000 2.71138 D73 2.79354 0.00000 0.00000 0.00000 0.00000 2.79354 D74 -0.24760 -0.00000 0.00000 -0.00001 -0.00001 -0.24761 D75 -0.05204 -0.00000 0.00000 -0.00001 -0.00001 -0.05206 D76 3.07272 0.00000 0.00000 0.00001 0.00001 3.07272 D77 1.28436 -0.00000 0.00000 -0.00001 -0.00001 1.28434 D78 -1.87407 0.00000 0.00000 0.00000 0.00000 -1.87406 D79 -2.66980 -0.00000 0.00000 -0.00002 -0.00002 -2.66982 D80 0.45496 0.00000 0.00000 0.00000 0.00000 0.45496 D81 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D82 3.13885 -0.00000 0.00000 -0.00001 -0.00001 3.13884 D83 -3.12199 0.00000 0.00000 0.00000 0.00000 -3.12199 D84 0.00948 -0.00000 0.00000 -0.00001 -0.00001 0.00947 D85 -2.95252 -0.00000 0.00000 -0.00002 -0.00002 -2.95254 D86 0.18967 -0.00000 0.00000 -0.00001 -0.00001 0.18966 D87 0.19962 -0.00000 0.00000 -0.00001 -0.00001 0.19961 D88 -2.94138 0.00000 0.00000 0.00000 0.00000 -2.94138 D89 -3.13202 0.00000 0.00000 0.00001 0.00001 -3.13201 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00898 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13401 -0.00000 0.00000 -0.00001 -0.00001 3.13400 D94 -0.00638 -0.00000 0.00000 -0.00001 -0.00001 -0.00639 D95 -0.00700 -0.00000 0.00000 -0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 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 0.000033 0.000004 NO Predicted change in Energy=-3.670923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726230 5.241571 7.313074 2 9 0 -1.081856 8.017157 3.886832 3 9 0 3.941644 9.708355 4.064326 4 8 0 3.113928 5.632914 4.849586 5 1 0 3.282508 5.418419 3.910394 6 7 0 5.207433 7.486121 0.927565 7 7 0 4.350391 6.048700 2.434535 8 7 0 4.957712 7.084153 3.062219 9 7 0 2.066891 7.504833 8.473775 10 7 0 -0.539471 9.410696 15.374383 11 6 0 4.524245 6.338771 1.157629 12 6 0 5.457638 7.928366 2.149261 13 6 0 4.960716 7.154534 4.513452 14 6 0 3.562380 6.916846 5.053813 15 6 0 2.450005 8.030564 4.955213 16 6 0 1.092101 7.559598 4.616737 17 6 0 0.152592 8.435552 4.211256 18 6 0 0.395044 9.854174 4.354245 19 6 0 1.684715 10.264431 4.333348 20 6 0 2.693047 9.394712 4.472186 21 6 0 3.118953 7.538275 6.306809 22 6 0 2.337685 6.872030 7.368986 23 6 0 1.066135 5.465784 8.879125 24 6 0 1.345601 6.720380 9.345927 25 6 0 0.942370 7.281873 10.649962 26 6 0 0.409069 6.470535 11.659432 27 6 0 0.024207 7.012899 12.874877 28 6 0 0.175045 8.386310 13.099518 29 6 0 0.713362 9.206740 12.102132 30 6 0 1.092615 8.653097 10.889402 31 6 0 -0.220022 8.952816 14.357631 32 1 0 4.145268 5.699394 0.373732 33 1 0 5.983042 8.833432 2.414283 34 1 0 0.856003 6.507958 4.712351 35 1 0 -0.443597 10.491691 4.629361 36 1 0 3.764657 8.310643 6.711803 37 1 0 0.507903 4.673856 9.356448 38 1 0 0.300591 5.402592 11.506612 39 1 0 -0.386418 6.377484 13.651099 40 1 0 0.830838 10.269903 12.278314 41 1 0 1.509863 9.282250 10.112467 42 1 0 5.360173 8.120820 4.807209 43 1 0 5.603766 6.364767 4.909692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227653 0.000000 3 F 5.951014 5.303509 0.000000 4 O 2.854405 4.920987 4.232134 0.000000 5 H 3.745865 5.079534 4.343006 0.978013 0.000000 6 N 7.611275 6.970969 4.047198 4.816574 4.108284 7 N 5.598019 5.957625 4.026955 2.744847 1.927637 8 N 5.648659 6.166593 2.987147 2.949629 2.510056 9 N 2.566249 5.587229 5.273845 4.211308 5.162877 10 N 9.354128 11.584471 12.169075 11.763942 12.726699 11 C 6.849981 6.457081 4.488030 4.014695 3.157004 12 C 6.914278 6.766980 3.022263 4.248980 3.759337 13 C 4.686065 6.135914 2.786076 2.416389 2.488806 14 C 3.358907 4.913396 2.985874 1.375245 1.905524 15 C 3.723149 3.689940 2.415295 2.490115 2.933941 16 C 3.611869 2.338421 3.611400 2.802519 3.143477 17 C 4.722195 1.343193 3.999816 4.126955 4.357750 18 C 5.639399 2.402986 3.561416 5.045466 5.311344 19 C 5.840343 3.592150 2.339940 4.874433 5.120124 20 C 5.123861 4.060812 1.350450 3.804036 4.058815 21 C 2.868291 4.871593 3.227196 2.398733 3.203645 22 C 1.742239 5.012980 4.640926 2.912960 3.868790 23 C 1.714210 6.003862 7.032087 4.523116 5.440850 24 C 2.542488 6.113583 6.600207 4.952438 5.915381 25 C 3.988996 7.097750 7.632434 6.409297 7.373635 26 C 4.704901 8.064007 8.980434 7.375085 8.331338 27 C 6.080143 9.111359 10.011873 8.709537 9.670618 28 C 6.765981 9.305357 9.877740 9.180392 10.144196 29 C 6.299488 8.492884 8.676390 8.434120 9.383841 30 C 4.982981 7.359941 7.470756 7.048871 7.997833 31 C 8.196769 10.547789 11.128451 10.608483 11.571709 32 H 7.363138 6.710940 5.452863 4.593620 3.651202 33 H 7.417552 7.262747 2.766847 4.940226 4.603645 34 H 3.020726 2.591228 4.492623 2.425441 2.778157 35 H 6.282851 2.661212 4.490347 6.025960 6.335524 36 H 3.733084 5.617409 2.999009 3.325888 4.055283 37 H 2.445813 6.604672 8.071140 5.293673 6.157298 38 H 4.432171 8.173626 9.337263 7.230762 8.160552 39 H 6.776736 9.925375 11.033269 9.501234 10.452855 40 H 7.123164 8.896642 8.801252 9.049871 9.978461 41 H 4.920417 6.861195 6.532621 6.602166 7.519121 42 H 5.270197 6.508270 2.254854 3.352176 3.524761 43 H 4.698201 6.962340 3.828429 2.595864 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173656 6.618694 6.149696 0.000000 10 N 15.666571 14.235640 13.682880 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401106 12 C 1.323149 2.200119 1.340192 7.188604 14.596797 13 C 3.609627 2.432542 1.452941 4.917428 12.381525 14 C 4.478415 2.869713 2.437496 3.778671 11.382383 15 C 4.911393 3.727341 3.281420 3.578190 10.927069 16 C 5.527327 4.202531 4.193510 3.978688 11.037008 17 C 6.102087 5.145417 5.122085 4.764436 11.226989 18 C 6.364660 5.814782 5.491839 5.028419 11.068579 19 C 5.632753 5.337013 4.737346 4.990448 11.295146 20 C 4.746493 4.253775 3.529220 4.469500 11.371338 21 C 5.770679 4.327791 3.756943 2.409086 9.955448 22 C 7.078451 5.392371 5.045570 1.301664 8.877457 23 C 9.190181 7.256643 7.183306 2.307281 7.767154 24 C 9.293488 7.566191 7.257042 1.377053 6.865391 25 C 10.618733 8.979341 8.586961 2.459684 5.389610 26 C 11.799521 10.040453 9.745704 3.737186 4.831681 27 C 13.031809 11.342235 10.983297 4.876911 3.509230 28 C 13.201959 11.689302 11.194502 5.074798 2.595171 29 C 12.166682 10.801094 10.209794 4.230071 3.509818 30 C 10.841207 9.427659 8.869349 2.846573 4.832465 31 C 14.559366 13.095144 12.565316 6.476603 1.159951 32 H 2.151121 2.100238 3.131387 8.555113 16.147448 33 H 2.151080 3.228111 2.128638 7.336134 14.520352 34 H 5.849475 4.196440 4.458583 4.075330 11.137871 35 H 7.393976 6.894908 6.575819 5.477535 10.799687 36 H 6.018210 4.873858 4.030772 2.576099 9.735293 37 H 10.051890 8.035408 8.076364 3.350222 7.729825 38 H 11.846284 9.955949 9.788984 4.091129 5.632962 39 H 13.943047 12.180179 11.882066 5.839034 3.491920 40 H 12.479725 11.274120 10.588508 4.862916 3.493083 41 H 10.062829 8.801993 8.150171 2.480888 5.648365 42 H 3.934185 3.308009 2.069213 4.966776 12.171063 43 H 4.155942 2.792356 2.085199 5.148973 12.511067 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054579 3.612700 1.517837 0.000000 15 C 4.646104 4.114568 2.695599 1.577171 0.000000 16 C 5.023491 5.028155 3.891134 2.589680 1.476576 17 C 5.729963 5.714244 4.985016 3.826621 2.448590 18 C 6.294976 5.848124 5.306483 4.375992 2.812397 19 C 5.793007 4.945946 4.520628 3.905255 2.441833 20 C 4.866041 3.897322 3.187855 2.689581 1.467407 21 C 5.470623 4.786108 2.599130 1.467242 1.586396 22 C 6.606540 6.172154 3.887695 2.619525 2.679760 23 C 8.505418 8.404802 6.089232 4.792686 4.887768 24 C 8.791907 8.376161 6.050649 4.834764 4.713242 25 C 10.189389 9.647151 7.336217 6.189877 5.938322 26 C 11.280067 10.865389 8.500022 7.333265 7.179531 27 C 12.569754 12.058155 9.710953 8.584692 8.345131 28 C 12.873099 12.166497 9.906586 8.852499 8.463551 29 C 11.938602 11.099641 8.935302 7.939730 7.448340 30 C 10.575424 9.796363 7.606618 6.570267 6.119204 31 C 14.268194 13.502949 11.268617 10.247574 9.817589 32 H 1.080240 3.137377 4.463145 4.870842 5.412785 33 H 3.151287 1.079552 2.875824 4.062023 4.425300 34 H 5.110839 5.455460 4.160083 2.758308 2.217691 35 H 7.347049 6.895369 6.352688 5.385864 3.812645 36 H 5.942567 4.881507 2.756790 2.175435 2.211869 37 H 9.280279 9.329269 7.031068 5.733542 5.866014 38 H 11.216824 10.978830 8.584309 7.387209 7.378824 39 H 13.423968 12.994249 10.615660 9.476141 9.294966 40 H 12.359802 11.379271 9.330300 8.420079 7.827142 41 H 9.896449 8.990583 6.912636 5.949617 5.389606 42 H 4.146554 2.666688 1.086079 2.177711 2.915327 43 H 3.904359 3.175874 1.092818 2.119627 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439583 2.728000 2.346451 1.338813 0.000000 21 C 2.639115 3.741090 4.073767 3.658349 2.644541 22 C 3.098242 4.146142 4.664300 4.598897 3.857675 23 C 4.748967 5.607414 6.338996 6.638807 6.124086 24 C 4.809759 5.543459 5.970018 6.148272 5.720228 25 C 6.041469 6.588753 6.822928 7.024695 6.759724 26 C 7.159060 7.707296 8.050774 8.348199 8.088502 27 C 8.344828 8.780590 8.989524 9.289105 9.132412 28 C 8.572165 8.888427 8.870334 9.091324 9.043675 29 C 7.673830 7.948278 7.781404 7.900395 7.884831 30 C 6.367265 6.747489 6.681127 6.777081 6.655226 31 C 9.927122 10.166383 10.062727 10.287595 10.315196 32 H 5.548448 6.176942 6.868105 6.524756 5.706281 33 H 5.513145 6.114047 6.002591 4.919978 3.920978 34 H 1.082050 2.112228 3.396747 3.865424 3.430125 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477920 4.394923 4.392591 3.714901 2.709139 37 H 5.579754 6.383542 7.202116 7.607296 7.135639 38 H 7.262888 7.902087 8.425073 8.775477 8.434691 39 H 9.230553 9.676612 9.956382 10.306233 10.140967 40 H 8.131038 8.300740 7.946924 7.990721 8.072758 41 H 5.774522 6.114195 5.892965 5.864594 5.764143 42 H 4.309024 5.251012 5.278466 4.281192 2.974660 43 H 4.676383 5.872926 6.294066 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864795 3.588827 2.539559 1.475933 0.000000 26 C 6.093777 4.721090 3.028427 2.508351 1.400610 27 C 7.279629 5.973848 4.409673 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492797 5.521953 4.950452 3.765419 2.422056 30 C 5.133131 4.137116 3.768405 2.486305 1.400057 31 C 8.829803 7.727399 6.620243 5.705448 4.229660 32 H 6.295729 7.319563 9.048610 9.454143 10.879508 33 H 5.003219 6.456378 8.792680 8.603403 9.779679 34 H 2.953776 3.063598 4.300266 4.664209 5.988457 35 H 4.922222 5.323816 6.752743 6.298414 6.962145 36 H 1.085130 2.130199 4.480238 3.913997 4.953057 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288264 4.840346 2.737469 2.738097 2.162736 39 H 8.220320 6.865148 5.070783 4.653169 3.404471 40 H 6.953858 6.157730 5.889772 4.632817 3.404746 41 H 4.484825 3.744482 4.035275 2.679132 2.147664 42 H 2.758845 4.154229 6.486023 6.219162 7.372828 43 H 3.082750 4.119797 6.095463 6.159432 7.451201 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399167 0.000000 30 C 2.413246 2.788163 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454172 3.720412 32 H 11.913054 13.228268 13.598816 12.713568 11.341180 33 H 11.051030 12.175635 12.169922 11.034641 9.786544 34 H 6.961543 8.220321 8.621860 7.868458 6.543207 35 H 8.143625 8.961550 8.749795 7.670199 6.702871 36 H 6.254998 7.325202 7.327615 6.258517 4.970857 37 H 2.922595 4.252579 5.282394 5.303587 4.304207 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407859 3.872069 40 H 3.872480 3.408022 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613353 9.735877 9.783580 8.717109 7.449057 43 H 8.517925 9.746575 10.031495 9.150085 7.832233 31 32 33 34 35 31 C 0.000000 32 H 15.006330 0.000000 33 H 13.458672 4.166948 0.000000 34 H 10.008326 5.504240 6.080747 0.000000 35 H 9.851769 7.882523 6.997006 4.191179 0.000000 36 H 8.645736 6.865466 4.864486 3.963300 5.177155 37 H 6.622025 9.745324 9.771023 5.005271 7.556316 38 H 4.582951 11.781793 11.257503 6.905961 8.587743 39 H 2.675670 14.045798 13.147918 9.025622 9.915731 40 H 2.676301 13.175510 11.220863 8.449654 7.757567 41 H 4.595917 10.706315 8.914753 6.106184 5.945015 42 H 11.092402 5.195672 2.573301 4.785173 6.271875 43 H 11.396406 4.810911 3.530613 4.754019 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552190 0.000000 38 H 6.591412 2.279746 0.000000 39 H 8.313986 4.705974 2.453818 0.000000 40 H 6.590299 6.321181 4.956552 4.303159 0.000000 41 H 4.194357 4.776273 4.296246 4.955347 2.475364 42 H 2.491824 7.491440 8.824406 10.690039 8.997269 43 H 3.227439 6.971416 8.518732 10.596917 9.608721 41 42 43 41 H 0.000000 42 H 6.657295 0.000000 43 H 7.234682 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258417 0.0643662 0.0619602 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8530324241 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8188850128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000034 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1950 1825. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001438 -0.000000307 -0.000000150 2 9 -0.000000228 -0.000001626 -0.000000001 3 9 -0.000001271 0.000001107 0.000000035 4 8 0.000001173 0.000000552 -0.000000202 5 1 0.000001153 0.000000765 -0.000000099 6 7 0.000000151 0.000001985 0.000000222 7 7 0.000000379 0.000001469 -0.000000109 8 7 0.000000528 0.000001669 0.000000067 9 7 -0.000000113 -0.000000078 -0.000000167 10 7 -0.000000962 -0.000001987 0.000000173 11 6 0.000000912 0.000001558 -0.000000132 12 6 -0.000000348 0.000002369 -0.000000291 13 6 0.000000382 0.000001724 0.000000071 14 6 0.000000270 0.000000859 0.000000166 15 6 -0.000000405 0.000000353 0.000000060 16 6 0.000000102 -0.000000526 0.000000048 17 6 -0.000000656 -0.000001239 0.000000035 18 6 -0.000001328 -0.000000757 0.000000016 19 6 -0.000001352 -0.000000141 -0.000000014 20 6 -0.000000919 0.000000525 0.000000389 21 6 0.000000413 0.000000552 -0.000000052 22 6 0.000000049 0.000000159 -0.000000122 23 6 0.000001128 -0.000000675 -0.000000106 24 6 0.000000525 -0.000000576 -0.000000004 25 6 0.000000113 -0.000000969 -0.000000024 26 6 0.000000598 -0.000001218 -0.000000078 27 6 0.000000346 -0.000001657 -0.000000087 28 6 -0.000000418 -0.000001393 0.000000131 29 6 -0.000000910 -0.000001038 -0.000000036 30 6 -0.000000570 -0.000000732 0.000000093 31 6 -0.000000829 -0.000001663 0.000000012 32 1 0.000001069 0.000001435 -0.000000063 33 1 -0.000000703 0.000002301 0.000000062 34 1 0.000000600 -0.000000527 -0.000000060 35 1 -0.000001701 -0.000001325 0.000000199 36 1 -0.000000360 0.000000861 0.000000030 37 1 0.000001754 -0.000001069 -0.000000099 38 1 0.000001301 -0.000001257 -0.000000075 39 1 0.000000737 -0.000001795 -0.000000013 40 1 -0.000001483 -0.000001039 0.000000148 41 1 -0.000000951 -0.000000555 0.000000101 42 1 -0.000000266 0.000001875 0.000000028 43 1 0.000000653 0.000002036 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 RMS 0.000000893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000090 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 2.64D-11 DEPred=-3.67D-11 R=-7.18D-01 Trust test=-7.18D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.92338985D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938846D-03 Quartic linear search produced a step of -0.72502. Iteration 1 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00001 2.98043 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 -0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 -0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 -0.00000 0.00000 -0.00000 1.55422 A2 1.86623 0.00000 -0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 -0.00000 0.00000 1.79424 A4 1.79370 -0.00000 -0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 -0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 -0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 -0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 -0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 -0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 0.00000 2.21294 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 -0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 -0.00000 0.00000 1.96262 A19 1.87533 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 -0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 0.00000 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0.00000 -0.00000 -0.03274 D40 -2.58366 0.00000 0.00000 0.00001 0.00001 -2.58365 D41 2.44286 -0.00000 -0.00000 -0.00000 -0.00000 2.44285 D42 -0.10807 -0.00000 0.00001 0.00001 0.00001 -0.10806 D43 0.08108 0.00000 0.00000 -0.00000 -0.00000 0.08108 D44 2.67796 -0.00000 -0.00000 -0.00000 -0.00000 2.67796 D45 -2.39948 0.00000 0.00000 -0.00001 -0.00000 -2.39948 D46 0.19740 0.00000 -0.00000 -0.00000 -0.00000 0.19740 D47 -2.87577 0.00000 0.00001 0.00002 0.00003 -2.87574 D48 0.28218 -0.00000 0.00001 0.00002 0.00003 0.28221 D49 -0.25464 0.00000 0.00001 0.00001 0.00001 -0.25462 D50 2.90331 0.00000 0.00000 0.00001 0.00002 2.90333 D51 2.30891 0.00000 0.00001 0.00002 0.00003 2.30894 D52 -0.81633 0.00000 0.00001 0.00002 0.00003 -0.81630 D53 0.02165 0.00000 -0.00001 -0.00002 -0.00003 0.02162 D54 3.06574 -0.00000 -0.00001 -0.00002 -0.00003 3.06571 D55 -2.54978 0.00000 -0.00000 -0.00001 -0.00002 -2.54980 D56 0.49431 -0.00000 -0.00001 -0.00001 -0.00002 0.49429 D57 1.17624 -0.00000 -0.00001 -0.00002 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0.00004 -0.05202 D76 3.07272 -0.00000 -0.00000 0.00003 0.00002 3.07275 D77 1.28434 0.00000 0.00001 0.00003 0.00004 1.28438 D78 -1.87406 -0.00000 -0.00000 0.00003 0.00003 -1.87404 D79 -2.66982 0.00000 0.00001 0.00003 0.00004 -2.66978 D80 0.45496 -0.00000 -0.00000 0.00003 0.00003 0.45498 D81 0.00738 0.00000 0.00000 -0.00000 -0.00000 0.00738 D82 3.13884 0.00000 0.00001 -0.00000 0.00000 3.13885 D83 -3.12199 -0.00000 -0.00000 0.00000 -0.00000 -3.12199 D84 0.00947 0.00000 0.00000 -0.00000 0.00000 0.00948 D85 -2.95254 0.00000 0.00001 0.00001 0.00002 -2.95251 D86 0.18966 0.00000 0.00001 0.00001 0.00002 0.18968 D87 0.19961 0.00000 0.00000 0.00001 0.00002 0.19963 D88 -2.94138 -0.00000 -0.00000 0.00002 0.00001 -2.94136 D89 -3.13201 -0.00000 -0.00001 0.00000 -0.00000 -3.13201 D90 0.02181 -0.00000 -0.00000 0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 -0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 0.00000 0.00001 -0.00000 0.00000 3.13401 D94 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-0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.900958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726263 5.241556 7.313093 2 9 0 -1.081845 8.017177 3.886825 3 9 0 3.941671 9.708345 4.064352 4 8 0 3.113913 5.632913 4.849583 5 1 0 3.282475 5.418427 3.910385 6 7 0 5.207437 7.486124 0.927563 7 7 0 4.350342 6.048722 2.434523 8 7 0 4.957698 7.084150 3.062215 9 7 0 2.066882 7.504835 8.473774 10 7 0 -0.539493 9.410696 15.374378 11 6 0 4.524209 6.338794 1.157619 12 6 0 5.457654 7.928352 2.149262 13 6 0 4.960712 7.154517 4.513448 14 6 0 3.562377 6.916840 5.053816 15 6 0 2.450009 8.030570 4.955227 16 6 0 1.092103 7.559612 4.616753 17 6 0 0.152604 8.435568 4.211249 18 6 0 0.395067 9.854189 4.354217 19 6 0 1.684742 10.264439 4.333328 20 6 0 2.693065 9.394713 4.472193 21 6 0 3.118961 7.538268 6.306815 22 6 0 2.337689 6.872026 7.368991 23 6 0 1.066163 5.465770 8.879142 24 6 0 1.345606 6.720376 9.345932 25 6 0 0.942366 7.281871 10.649963 26 6 0 0.409104 6.470526 11.659449 27 6 0 0.024237 7.012891 12.874892 28 6 0 0.175031 8.386310 13.099515 29 6 0 0.713309 9.206748 12.102114 30 6 0 1.092567 8.653103 10.889386 31 6 0 -0.220041 8.952817 14.357627 32 1 0 4.145213 5.699435 0.373718 33 1 0 5.983088 8.833399 2.414291 34 1 0 0.855993 6.507977 4.712388 35 1 0 -0.443573 10.491717 4.629313 36 1 0 3.764676 8.310627 6.711809 37 1 0 0.507945 4.673837 9.356472 38 1 0 0.300664 5.402578 11.506643 39 1 0 -0.386356 6.377471 13.651127 40 1 0 0.830751 10.269916 12.278282 41 1 0 1.509786 9.282261 10.112440 42 1 0 5.360183 8.120795 4.807212 43 1 0 5.603754 6.364738 4.909677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227701 0.000000 3 F 5.951013 5.303515 0.000000 4 O 2.854402 4.920975 4.232129 0.000000 5 H 3.745864 5.079502 4.342999 0.978013 0.000000 6 N 7.611284 6.970962 4.047206 4.816583 4.108293 7 N 5.598013 5.957570 4.026934 2.744844 1.927636 8 N 5.648654 6.166571 2.987137 2.949630 2.510060 9 N 2.566249 5.587224 5.273831 4.211309 5.162875 10 N 9.354128 11.584469 12.169063 11.763942 12.726695 11 C 6.849985 6.457041 4.488020 4.014699 3.157009 12 C 6.914282 6.766983 3.022276 4.248987 3.759346 13 C 4.686053 6.135905 2.786067 2.416388 2.488809 14 C 3.358902 4.913390 2.985867 1.375244 1.905523 15 C 3.723163 3.689939 2.415293 2.490118 2.933937 16 C 3.611896 2.338421 3.611403 2.802515 3.143462 17 C 4.722240 1.343193 3.999820 4.126947 4.357722 18 C 5.639452 2.402985 3.561417 5.045461 5.311318 19 C 5.840383 3.592152 2.339939 4.874431 5.120104 20 C 5.123878 4.060813 1.350450 3.804034 4.058802 21 C 2.868291 4.871599 3.227185 2.398734 3.203644 22 C 1.742240 5.012990 4.640916 2.912961 3.868788 23 C 1.714210 6.003902 7.032083 4.523114 5.440847 24 C 2.542488 6.113596 6.600197 4.952437 5.915378 25 C 3.988996 7.097757 7.632423 6.409297 7.373632 26 C 4.704901 8.064040 8.980423 7.375084 8.331336 27 C 6.080143 9.111386 10.011861 8.709536 9.670616 28 C 6.765980 9.305357 9.877728 9.180392 10.144192 29 C 6.299488 8.492857 8.676378 8.434121 9.383837 30 C 4.982981 7.359914 7.470744 7.048873 7.997829 31 C 8.196769 10.547788 11.128440 10.608482 11.571706 32 H 7.363144 6.710885 5.452850 4.593623 3.651205 33 H 7.417557 7.262772 2.766879 4.940235 4.603655 34 H 3.020738 2.591226 4.492629 2.425440 2.778154 35 H 6.282918 2.661208 4.490347 6.025960 6.335500 36 H 3.733078 5.617420 2.998995 3.325888 4.055282 37 H 2.445813 6.604725 8.071138 5.293670 6.157296 38 H 4.432170 8.173683 9.337251 7.230759 8.160550 39 H 6.776735 9.925418 11.033258 9.501232 10.452852 40 H 7.123164 8.896596 8.801241 9.049873 9.978457 41 H 4.920418 6.861142 6.532608 6.602168 7.519117 42 H 5.270183 6.508270 2.254847 3.352175 3.524764 43 H 4.698179 6.962328 3.828421 2.595860 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173661 6.618686 6.149697 0.000000 10 N 15.666577 14.235631 13.682883 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401101 12 C 1.323149 2.200119 1.340192 7.188613 14.596808 13 C 3.609627 2.432542 1.452941 4.917434 12.381535 14 C 4.478422 2.869706 2.437496 3.778672 11.382384 15 C 4.911406 3.727323 3.281420 3.578178 10.927057 16 C 5.527341 4.202503 4.193505 3.978668 11.036988 17 C 6.102079 5.145365 5.122064 4.764435 11.226991 18 C 6.364636 5.814723 5.491811 5.028437 11.068606 19 C 5.632730 5.336961 4.737321 4.990464 11.295170 20 C 4.746491 4.253742 3.529207 4.469496 11.371338 21 C 5.770684 4.327781 3.756941 2.409087 9.955450 22 C 7.078458 5.392363 5.045569 1.301664 8.877457 23 C 9.190189 7.256637 7.183303 2.307281 7.767153 24 C 9.293494 7.566183 7.257041 1.377053 6.865390 25 C 10.618739 8.979333 8.586962 2.459685 5.389610 26 C 11.799526 10.040445 9.745701 3.737184 4.831680 27 C 13.031814 11.342227 10.983294 4.876909 3.509229 28 C 13.201964 11.689294 11.194504 5.074799 2.595171 29 C 12.166688 10.801085 10.209801 4.230073 3.509818 30 C 10.841213 9.427651 8.869355 2.846575 4.832465 31 C 14.559372 13.095135 12.565319 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555106 16.147437 33 H 2.151080 3.228111 2.128638 7.336150 14.520372 34 H 5.849507 4.196434 4.458591 4.075292 11.137827 35 H 7.393947 6.894848 6.575792 5.477566 10.799733 36 H 6.018211 4.873848 4.030767 2.576107 9.735303 37 H 10.051899 8.035403 8.076360 3.350222 7.729822 38 H 11.846287 9.955941 9.788975 4.091125 5.632961 39 H 13.943051 12.180171 11.882060 5.839033 3.491919 40 H 12.479732 11.274112 10.588518 4.862919 3.493084 41 H 10.062837 8.801985 8.150182 2.480892 5.648366 42 H 3.934185 3.308009 2.069213 4.966781 12.171073 43 H 4.155936 2.792364 2.085200 5.148988 12.511088 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612709 1.517837 0.000000 15 C 4.646100 4.114586 2.695602 1.577174 0.000000 16 C 5.023481 5.028172 3.891132 2.589678 1.476575 17 C 5.729926 5.714246 4.985009 3.826618 2.448590 18 C 6.294923 5.848116 5.306477 4.375993 2.812398 19 C 5.792961 4.945939 4.520624 3.905258 2.441836 20 C 4.866018 3.897329 3.187852 2.689581 1.467407 21 C 5.470620 4.786114 2.599130 1.467241 1.586394 22 C 6.606539 6.172162 3.887696 2.619524 2.679757 23 C 8.505421 8.404807 6.089225 4.792683 4.887774 24 C 8.791905 8.376169 6.050651 4.834763 4.713237 25 C 10.189387 9.647159 7.336222 6.189877 5.938313 26 C 11.280066 10.865393 8.500018 7.333261 7.179528 27 C 12.569752 12.058160 9.710952 8.584690 8.345126 28 C 12.873095 12.166506 9.906594 8.852499 8.463539 29 C 11.938597 11.099656 8.935319 7.939734 7.448322 30 C 10.575419 9.796378 7.606635 6.570271 6.119186 31 C 14.268190 13.502959 11.268626 10.247575 9.817577 32 H 1.080240 3.137377 4.463145 4.870840 5.412775 33 H 3.151287 1.079552 2.875823 4.062036 4.425330 34 H 5.110853 5.455490 4.160085 2.758307 2.217690 35 H 7.346992 6.895358 6.352686 5.385869 3.812647 36 H 5.942562 4.881510 2.756789 2.175433 2.211868 37 H 9.280284 9.329274 7.031059 5.733539 5.866023 38 H 11.216824 10.978828 8.584295 7.387201 7.378826 39 H 13.423967 12.994251 10.615654 9.476136 9.294964 40 H 12.359795 11.379289 9.330324 8.420085 7.827120 41 H 9.896442 8.990602 6.912662 5.949624 5.389582 42 H 4.146554 2.666689 1.086079 2.177712 2.915332 43 H 3.904360 3.175866 1.092818 2.119626 3.566957 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412440 1.446276 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741098 4.073785 3.658366 2.644544 22 C 3.098237 4.146155 4.664327 4.598919 3.857678 23 C 4.748979 5.607451 6.339048 6.638846 6.124100 24 C 4.809751 5.543474 5.970052 6.148300 5.720232 25 C 6.041456 6.588762 6.822959 7.024721 6.759726 26 C 7.159061 7.707325 8.050825 8.348237 8.088510 27 C 8.344825 8.780615 8.989571 9.289141 9.132418 28 C 8.572147 8.888431 8.870362 9.091349 9.043675 29 C 7.673797 7.948261 7.781411 7.900406 7.884824 30 C 6.367232 6.747471 6.681134 6.777091 6.655219 31 C 9.927102 10.166385 10.062755 10.287619 10.315195 32 H 5.548431 6.176892 6.868038 6.524699 5.706252 33 H 5.513176 6.114072 6.002608 4.919996 3.921006 34 H 1.082050 2.112227 3.396745 3.865426 3.430127 35 H 3.309939 2.181273 1.088777 2.160784 3.326650 36 H 3.477920 4.394937 4.392617 3.714926 2.709146 37 H 5.579774 6.383589 7.202176 7.607342 7.135657 38 H 7.262903 7.902134 8.425138 8.775523 8.434703 39 H 9.230558 9.676649 9.956441 10.306276 10.140976 40 H 8.130995 8.300708 7.946915 7.990721 8.072746 41 H 5.774474 6.114155 5.892947 5.864589 5.764128 42 H 4.309026 5.251012 5.278469 4.281197 2.974664 43 H 4.676379 5.872918 6.294063 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093775 4.721088 3.028427 2.508350 1.400610 27 C 7.279628 5.973847 4.409673 3.779569 2.421904 28 C 7.451623 6.309441 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950451 3.765419 2.422056 30 C 5.133137 4.137118 3.768404 2.486306 1.400057 31 C 8.829805 7.727399 6.620242 5.705447 4.229659 32 H 6.295724 7.319560 9.048612 9.454139 10.879502 33 H 5.003232 6.456390 8.792689 8.603415 9.779694 34 H 2.953764 3.063576 4.300256 4.664179 5.988420 35 H 4.922248 5.323854 6.752814 6.298466 6.962196 36 H 1.085130 2.130201 4.480236 3.914001 4.953063 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288258 4.840342 2.737470 2.738096 2.162736 39 H 8.220317 6.865146 5.070784 4.653168 3.404471 40 H 6.953865 6.157732 5.889770 4.632817 3.404746 41 H 4.484834 3.744485 4.035273 2.679132 2.147664 42 H 2.758844 4.154228 6.486014 6.219162 7.372832 43 H 3.082752 4.119800 6.095452 6.159437 7.451212 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454172 3.720411 32 H 11.913052 13.228264 13.598807 12.713555 11.341167 33 H 11.051037 12.175645 12.169940 11.034667 9.786569 34 H 6.961521 8.220294 8.621818 7.868403 6.543152 35 H 8.143700 8.961621 8.749842 7.670220 6.702891 36 H 6.254996 7.325203 7.327624 6.258535 4.970876 37 H 2.922596 4.252579 5.282392 5.303584 4.304203 38 H 1.084262 2.131109 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613345 9.735873 9.783588 8.717128 7.449076 43 H 8.517922 9.746577 10.031512 9.150116 7.832263 31 32 33 34 35 31 C 0.000000 32 H 15.006320 0.000000 33 H 13.458690 4.166948 0.000000 34 H 10.008283 5.504250 6.080785 0.000000 35 H 9.851816 7.882449 6.997022 4.191176 0.000000 36 H 8.645745 6.865459 4.864494 3.963290 5.177191 37 H 6.622022 9.745329 9.771030 5.005270 7.556398 38 H 4.582951 11.781795 11.257502 6.905954 8.587835 39 H 2.675669 14.045797 13.147923 9.025603 9.915817 40 H 2.676301 13.175493 11.220895 8.449591 7.757566 41 H 4.595917 10.706298 8.914785 6.106117 5.945005 42 H 11.092411 5.195672 2.573303 4.785176 6.271882 43 H 11.396425 4.810914 3.530600 4.754017 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591401 2.279751 0.000000 39 H 8.313981 4.705975 2.453818 0.000000 40 H 6.590323 6.321177 4.956552 4.303159 0.000000 41 H 4.194388 4.776269 4.296246 4.955347 2.475364 42 H 2.491820 7.491428 8.824388 10.690028 8.997298 43 H 3.227441 6.971399 8.518714 10.596911 9.608763 41 42 43 41 H 0.000000 42 H 6.657327 0.000000 43 H 7.234726 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258420 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529205895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8187731804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000017 -0.000007 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000002 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2028 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2498. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001288 -0.000000276 -0.000000173 2 9 -0.000000308 -0.000001704 0.000000000 3 9 -0.000001227 0.000001148 0.000000027 4 8 0.000001032 0.000000659 -0.000000040 5 1 0.000001260 0.000000756 -0.000000127 6 7 -0.000000061 0.000002032 -0.000000023 7 7 0.000001007 0.000001330 -0.000000153 8 7 0.000000390 0.000001797 0.000000026 9 7 -0.000000020 -0.000000138 0.000000015 10 7 -0.000000982 -0.000001990 0.000000063 11 6 0.000000684 0.000001650 -0.000000073 12 6 -0.000000200 0.000002084 0.000000007 13 6 0.000000014 0.000001742 0.000000037 14 6 0.000000364 0.000000993 0.000000029 15 6 -0.000000233 0.000000054 -0.000000169 16 6 -0.000000030 -0.000000467 0.000000004 17 6 -0.000000408 -0.000001008 0.000000175 18 6 -0.000001237 -0.000000754 0.000000077 19 6 -0.000001590 -0.000000171 0.000000236 20 6 -0.000000960 0.000000534 0.000000132 21 6 -0.000000033 0.000000594 0.000000112 22 6 0.000000524 -0.000000006 -0.000000024 23 6 0.000001170 -0.000000631 -0.000000168 24 6 0.000000580 -0.000000562 0.000000014 25 6 0.000000210 -0.000000845 0.000000006 26 6 0.000000631 -0.000001172 -0.000000144 27 6 0.000000344 -0.000001496 -0.000000030 28 6 -0.000000420 -0.000001497 0.000000005 29 6 -0.000000919 -0.000001063 0.000000090 30 6 -0.000000581 -0.000000930 0.000000008 31 6 -0.000000831 -0.000001622 0.000000234 32 1 0.000001067 0.000001452 -0.000000108 33 1 -0.000000696 0.000002378 0.000000066 34 1 0.000000632 -0.000000625 -0.000000179 35 1 -0.000001616 -0.000001345 0.000000169 36 1 -0.000000435 0.000000969 0.000000037 37 1 0.000001646 -0.000001080 -0.000000158 38 1 0.000001235 -0.000001293 -0.000000104 39 1 0.000000688 -0.000001783 -0.000000033 40 1 -0.000001496 -0.000001025 0.000000152 41 1 -0.000000942 -0.000000531 0.000000069 42 1 -0.000000240 0.000001864 0.000000004 43 1 0.000000698 0.000001976 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000888 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 0.000000042 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -5.41D-11 DEPred=-2.90D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.33885290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938843D-03 Quartic linear search produced a step of -0.13959. Iteration 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 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-0.00000 -0.00000 -0.00000 2.09529 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 -0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 -0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 -0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 -0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 -0.00000 0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 -0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 -0.00000 -0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 -0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 -0.00000 0.00000 0.00000 2.11406 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-0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.005853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726257 5.241557 7.313089 2 9 0 -1.081848 8.017191 3.886833 3 9 0 3.941669 9.708347 4.064345 4 8 0 3.113908 5.632914 4.849579 5 1 0 3.282477 5.418425 3.910383 6 7 0 5.207439 7.486117 0.927563 7 7 0 4.350357 6.048709 2.434524 8 7 0 4.957702 7.084145 3.062215 9 7 0 2.066878 7.504835 8.473770 10 7 0 -0.539487 9.410693 15.374380 11 6 0 4.524223 6.338781 1.157620 12 6 0 5.457650 7.928350 2.149262 13 6 0 4.960711 7.154515 4.513448 14 6 0 3.562374 6.916840 5.053813 15 6 0 2.450009 8.030572 4.955225 16 6 0 1.092101 7.559618 4.616751 17 6 0 0.152602 8.435578 4.211256 18 6 0 0.395068 9.854198 4.354233 19 6 0 1.684744 10.264444 4.333340 20 6 0 2.693066 9.394716 4.472195 21 6 0 3.118960 7.538267 6.306813 22 6 0 2.337685 6.872026 7.368988 23 6 0 1.066157 5.465772 8.879138 24 6 0 1.345602 6.720376 9.345928 25 6 0 0.942363 7.281871 10.649961 26 6 0 0.409115 6.470524 11.659451 27 6 0 0.024250 7.012888 12.874895 28 6 0 0.175032 8.386310 13.099514 29 6 0 0.713296 9.206749 12.102107 30 6 0 1.092553 8.653105 10.889379 31 6 0 -0.220038 8.952815 14.357627 32 1 0 4.145235 5.699416 0.373720 33 1 0 5.983076 8.833403 2.414290 34 1 0 0.855991 6.507982 4.712378 35 1 0 -0.443569 10.491726 4.629337 36 1 0 3.764676 8.310625 6.711808 37 1 0 0.507938 4.673839 9.356468 38 1 0 0.300685 5.402574 11.506649 39 1 0 -0.386332 6.377466 13.651134 40 1 0 0.830729 10.269920 12.278273 41 1 0 1.509763 9.282265 10.112429 42 1 0 5.360181 8.120794 4.807211 43 1 0 5.603752 6.364737 4.909680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227698 0.000000 3 F 5.951017 5.303513 0.000000 4 O 2.854403 4.920978 4.232131 0.000000 5 H 3.745865 5.079515 4.343002 0.978013 0.000000 6 N 7.611282 6.970972 4.047206 4.816580 4.108290 7 N 5.598016 5.957598 4.026945 2.744846 1.927637 8 N 5.648654 6.166582 2.987143 2.949630 2.510058 9 N 2.566249 5.587216 5.273835 4.211309 5.162876 10 N 9.354128 11.584461 12.169069 11.763942 12.726697 11 C 6.849986 6.457066 4.488028 4.014698 3.157007 12 C 6.914279 6.766985 3.022272 4.248984 3.759342 13 C 4.686052 6.135908 2.786072 2.416388 2.488808 14 C 3.358902 4.913391 2.985871 1.375244 1.905523 15 C 3.723163 3.689940 2.415294 2.490118 2.933941 16 C 3.611897 2.338421 3.611402 2.802516 3.143470 17 C 4.722237 1.343193 3.999819 4.126949 4.357734 18 C 5.639446 2.402986 3.561417 5.045463 5.311329 19 C 5.840379 3.592151 2.339940 4.874432 5.120112 20 C 5.123879 4.060813 1.350450 3.804035 4.058809 21 C 2.868291 4.871597 3.227190 2.398734 3.203645 22 C 1.742240 5.012985 4.640921 2.912961 3.868790 23 C 1.714210 6.003896 7.032087 4.523114 5.440849 24 C 2.542488 6.113589 6.600201 4.952438 5.915379 25 C 3.988996 7.097748 7.632428 6.409297 7.373633 26 C 4.704901 8.064040 8.980427 7.375083 8.331337 27 C 6.080143 9.111385 10.011866 8.709536 9.670617 28 C 6.765980 9.305347 9.877734 9.180392 10.144194 29 C 6.299487 8.492840 8.676383 8.434121 9.383839 30 C 4.982981 7.359895 7.470749 7.048873 7.997831 31 C 8.196769 10.547779 11.128445 10.608483 11.571708 32 H 7.363146 6.710919 5.452860 4.593623 3.651205 33 H 7.417553 7.262764 2.766866 4.940231 4.603651 34 H 3.020744 2.591227 4.492627 2.425440 2.778158 35 H 6.282909 2.661210 4.490347 6.025960 6.335510 36 H 3.733077 5.617418 2.999002 3.325888 4.055282 37 H 2.445813 6.604720 8.071142 5.293671 6.157297 38 H 4.432170 8.173690 9.337255 7.230758 8.160550 39 H 6.776735 9.925423 11.033263 9.501232 10.452853 40 H 7.123164 8.896573 8.801246 9.049874 9.978459 41 H 4.920417 6.861116 6.532613 6.602169 7.519119 42 H 5.270183 6.508270 2.254851 3.352176 3.524763 43 H 4.698177 6.962332 3.828425 2.595862 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618691 6.149697 0.000000 10 N 15.666578 14.235637 13.682884 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401106 12 C 1.323149 2.200119 1.340192 7.188610 14.596806 13 C 3.609627 2.432542 1.452941 4.917433 12.381532 14 C 4.478421 2.869710 2.437497 3.778672 11.382384 15 C 4.911406 3.727336 3.281423 3.578177 10.927058 16 C 5.527342 4.202521 4.193510 3.978667 11.036989 17 C 6.102089 5.145392 5.122075 4.764426 11.226983 18 C 6.364652 5.814751 5.491824 5.028424 11.068592 19 C 5.632744 5.336986 4.737333 4.990454 11.295160 20 C 4.746497 4.253760 3.529215 4.469493 11.371336 21 C 5.770684 4.327787 3.756942 2.409087 9.955450 22 C 7.078457 5.392368 5.045570 1.301664 8.877457 23 C 9.190188 7.256640 7.183303 2.307281 7.767153 24 C 9.293493 7.566187 7.257041 1.377053 6.865391 25 C 10.618738 8.979337 8.586962 2.459685 5.389610 26 C 11.799524 10.040447 9.745698 3.737183 4.831680 27 C 13.031812 11.342230 10.983292 4.876909 3.509229 28 C 13.201964 11.689299 11.194505 5.074799 2.595171 29 C 12.166689 10.801092 10.209803 4.230074 3.509818 30 C 10.841214 9.427658 8.869358 2.846576 4.832466 31 C 14.559372 13.095141 12.565319 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147445 33 H 2.151080 3.228111 2.128638 7.336144 14.520366 34 H 5.849502 4.196444 4.458591 4.075296 11.137835 35 H 7.393964 6.894877 6.575805 5.477547 10.799711 36 H 6.018211 4.873853 4.030768 2.576107 9.735302 37 H 10.051898 8.035406 8.076360 3.350222 7.729822 38 H 11.846284 9.955941 9.788971 4.091123 5.632961 39 H 13.943049 12.180173 11.882058 5.839032 3.491919 40 H 12.479734 11.274120 10.588521 4.862920 3.493084 41 H 10.062838 8.801993 8.150186 2.480894 5.648366 42 H 3.934185 3.308009 2.069213 4.966781 12.171071 43 H 4.155937 2.792359 2.085199 5.148985 12.511082 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612706 1.517837 0.000000 15 C 4.646109 4.114582 2.695601 1.577174 0.000000 16 C 5.023494 5.028169 3.891133 2.589678 1.476576 17 C 5.729950 5.714248 4.985012 3.826619 2.448591 18 C 6.294952 5.848122 5.306480 4.375993 2.812398 19 C 5.792985 4.945944 4.520626 3.905257 2.441835 20 C 4.866034 3.897329 3.187854 2.689582 1.467407 21 C 5.470623 4.786112 2.599128 1.467241 1.586395 22 C 6.606542 6.172159 3.887695 2.619524 2.679757 23 C 8.505422 8.404804 6.089224 4.792683 4.887775 24 C 8.791908 8.376166 6.050649 4.834763 4.713237 25 C 10.189390 9.647157 7.336220 6.189877 5.938313 26 C 11.280068 10.865389 8.500013 7.333260 7.179530 27 C 12.569754 12.058156 9.710947 8.584689 8.345128 28 C 12.873099 12.166504 9.906592 8.852499 8.463540 29 C 11.938602 11.099655 8.935320 7.939735 7.448321 30 C 10.575424 9.796377 7.606636 6.570272 6.119184 31 C 14.268194 13.502957 11.268624 10.247575 9.817578 32 H 1.080240 3.137377 4.463145 4.870844 5.412788 33 H 3.151287 1.079551 2.875823 4.062031 4.425319 34 H 5.110857 5.455482 4.160084 2.758306 2.217690 35 H 7.347022 6.895365 6.352688 5.385868 3.812646 36 H 5.942566 4.881509 2.756787 2.175434 2.211868 37 H 9.280285 9.329272 7.031058 5.733539 5.866024 38 H 11.216825 10.978822 8.584287 7.387199 7.378829 39 H 13.423969 12.994246 10.615647 9.476135 9.294967 40 H 12.359801 11.379289 9.330327 8.420086 7.827118 41 H 9.896448 8.990603 6.912666 5.949626 5.389578 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904358 3.175869 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741096 4.073781 3.658362 2.644544 22 C 3.098237 4.146149 4.664318 4.598913 3.857677 23 C 4.748979 5.607445 6.339039 6.638839 6.124099 24 C 4.809751 5.543466 5.970040 6.148291 5.720230 25 C 6.041455 6.588754 6.822946 7.024711 6.759724 26 C 7.159065 7.707324 8.050817 8.348231 8.088510 27 C 8.344828 8.780612 8.989562 9.289134 9.132418 28 C 8.572147 8.888423 8.870347 9.091338 9.043673 29 C 7.673792 7.948246 7.781389 7.900391 7.884820 30 C 6.367227 6.747455 6.681111 6.777075 6.655215 31 C 9.927103 10.166377 10.062740 10.287609 10.315194 32 H 5.548449 6.176923 6.868075 6.524729 5.706272 33 H 5.513165 6.114063 6.002602 4.919989 3.920996 34 H 1.082049 2.112227 3.396746 3.865425 3.430127 35 H 3.309939 2.181274 1.088777 2.160784 3.326650 36 H 3.477920 4.394934 4.392611 3.714921 2.709145 37 H 5.579774 6.383584 7.202167 7.607335 7.135656 38 H 7.262910 7.902138 8.425136 8.775521 8.434704 39 H 9.230564 9.676650 9.956436 10.306272 10.140977 40 H 8.130988 8.300688 7.946888 7.990703 8.072740 41 H 5.774463 6.114131 5.892917 5.864568 5.764121 42 H 4.309025 5.251012 5.278469 4.281196 2.974663 43 H 4.676381 5.872922 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309441 5.209148 4.270243 2.794440 29 C 6.492803 5.521955 4.950450 3.765419 2.422056 30 C 5.133138 4.137119 3.768403 2.486305 1.400057 31 C 8.829805 7.727399 6.620243 5.705447 4.229659 32 H 6.295729 7.319565 9.048616 9.454144 10.879507 33 H 5.003226 6.456385 8.792684 8.603410 9.779688 34 H 2.953767 3.063580 4.300263 4.664185 5.988427 35 H 4.922240 5.323842 6.752799 6.298447 6.962175 36 H 1.085130 2.130200 4.480236 3.914000 4.953062 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840340 2.737472 2.738096 2.162735 39 H 8.220315 6.865145 5.070785 4.653168 3.404471 40 H 6.953867 6.157733 5.889769 4.632817 3.404746 41 H 4.484837 3.744486 4.035272 2.679132 2.147664 42 H 2.758843 4.154227 6.486014 6.219162 7.372830 43 H 3.082750 4.119797 6.095449 6.159433 7.451208 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913057 13.228269 13.598814 12.713562 11.341174 33 H 11.051029 12.175637 12.169934 11.034662 9.786565 34 H 6.961532 8.220305 8.621825 7.868406 6.543153 35 H 8.143687 8.961606 8.749819 7.670189 6.702859 36 H 6.254992 7.325200 7.327623 6.258537 4.970878 37 H 2.922597 4.252580 5.282391 5.303582 4.304201 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735869 9.783586 8.717130 7.449079 43 H 8.517913 9.746568 10.031507 9.150115 7.832263 31 32 33 34 35 31 C 0.000000 32 H 15.006328 0.000000 33 H 13.458684 4.166948 0.000000 34 H 10.008290 5.504258 6.080772 0.000000 35 H 9.851793 7.882489 6.997016 4.191177 0.000000 36 H 8.645744 6.865464 4.864490 3.963293 5.177181 37 H 6.622022 9.745332 9.771025 5.005276 7.556384 38 H 4.582951 11.781799 11.257493 6.905969 8.587828 39 H 2.675669 14.045803 13.147914 9.025617 9.915807 40 H 2.676301 13.175501 11.220892 8.449591 7.757529 41 H 4.595917 10.706306 8.914783 6.106113 5.944964 42 H 11.092409 5.195673 2.573302 4.785174 6.271880 43 H 11.396419 4.810911 3.530605 4.754018 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591395 2.279756 0.000000 39 H 8.313977 4.705977 2.453818 0.000000 40 H 6.590327 6.321175 4.956552 4.303159 0.000000 41 H 4.194394 4.776267 4.296245 4.955347 2.475364 42 H 2.491819 7.491428 8.824380 10.690022 8.997302 43 H 3.227436 6.971397 8.518701 10.596899 9.608765 41 42 43 41 H 0.000000 42 H 6.657332 0.000000 43 H 7.234730 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258417 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526437025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184962994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000018 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3332 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2252 2161. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001299 -0.000000187 -0.000000137 2 9 -0.000000277 -0.000001660 0.000000010 3 9 -0.000001309 0.000001109 0.000000146 4 8 0.000001030 0.000000564 -0.000000128 5 1 0.000001254 0.000000808 -0.000000066 6 7 0.000000070 0.000001986 0.000000046 7 7 0.000000840 0.000001455 -0.000000069 8 7 0.000000349 0.000001742 -0.000000057 9 7 0.000000132 -0.000000184 -0.000000013 10 7 -0.000001001 -0.000001980 0.000000013 11 6 0.000000651 0.000001669 -0.000000102 12 6 -0.000000196 0.000002096 0.000000016 13 6 0.000000250 0.000001699 -0.000000080 14 6 0.000000488 0.000001008 0.000000034 15 6 -0.000000329 0.000000261 -0.000000204 16 6 0.000000083 -0.000000490 0.000000095 17 6 -0.000000491 -0.000001053 0.000000141 18 6 -0.000001324 -0.000000934 0.000000083 19 6 -0.000001245 -0.000000069 0.000000205 20 6 -0.000000982 0.000000370 0.000000005 21 6 -0.000000167 0.000000608 0.000000125 22 6 0.000000487 0.000000036 -0.000000020 23 6 0.000001236 -0.000000750 -0.000000047 24 6 0.000000426 -0.000000577 -0.000000081 25 6 0.000000188 -0.000000873 -0.000000008 26 6 0.000000603 -0.000001210 -0.000000064 27 6 0.000000315 -0.000001602 -0.000000079 28 6 -0.000000416 -0.000001458 -0.000000041 29 6 -0.000000838 -0.000001069 0.000000032 30 6 -0.000000548 -0.000000810 0.000000073 31 6 -0.000000812 -0.000001634 0.000000298 32 1 0.000001012 0.000001460 -0.000000114 33 1 -0.000000684 0.000002357 0.000000051 34 1 0.000000612 -0.000000608 -0.000000084 35 1 -0.000001700 -0.000001289 0.000000108 36 1 -0.000000454 0.000000948 -0.000000007 37 1 0.000001642 -0.000001065 -0.000000149 38 1 0.000001196 -0.000001282 -0.000000123 39 1 0.000000652 -0.000001772 -0.000000055 40 1 -0.000001487 -0.000001012 0.000000160 41 1 -0.000000933 -0.000000535 0.000000104 42 1 -0.000000266 0.000001922 0.000000019 43 1 0.000000647 0.000002009 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000053 Search for a local minimum. Step number 197 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 4.37D-11 DEPred=-1.01D-11 R=-4.34D+00 Trust test=-4.34D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.93792884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29235 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98043 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 0.00000 0.00000 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-0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00001 0.00001 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.948250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726224 5.241579 7.313078 2 9 0 -1.081851 8.017112 3.886761 3 9 0 3.941636 9.708353 4.064334 4 8 0 3.113930 5.632918 4.849601 5 1 0 3.282501 5.418427 3.910406 6 7 0 5.207460 7.486128 0.927581 7 7 0 4.350366 6.048729 2.434543 8 7 0 4.957711 7.084166 3.062233 9 7 0 2.066871 7.504845 8.473776 10 7 0 -0.539426 9.410679 15.374418 11 6 0 4.524239 6.338796 1.157638 12 6 0 5.457667 7.928365 2.149279 13 6 0 4.960711 7.154544 4.513466 14 6 0 3.562374 6.916854 5.053822 15 6 0 2.449989 8.030564 4.955207 16 6 0 1.092095 7.559583 4.616719 17 6 0 0.152588 8.435523 4.211199 18 6 0 0.395028 9.854150 4.354161 19 6 0 1.684697 10.264418 4.333286 20 6 0 2.693031 9.394707 4.472165 21 6 0 3.118933 7.538289 6.306810 22 6 0 2.337666 6.872043 7.368987 23 6 0 1.066133 5.465788 8.879132 24 6 0 1.345592 6.720387 9.345932 25 6 0 0.942367 7.281876 10.649971 26 6 0 0.409037 6.470541 11.659429 27 6 0 0.024187 7.012900 12.874880 28 6 0 0.175067 8.386303 13.099540 29 6 0 0.713412 9.206731 12.102166 30 6 0 1.092652 8.653092 10.889430 31 6 0 -0.219989 8.952804 14.357660 32 1 0 4.145251 5.699430 0.373739 33 1 0 5.983094 8.833418 2.414306 34 1 0 0.855999 6.507945 4.712353 35 1 0 -0.443625 10.491667 4.629242 36 1 0 3.764629 8.310665 6.711802 37 1 0 0.507914 4.673854 9.356459 38 1 0 0.300526 5.402603 11.506594 39 1 0 -0.386460 6.377487 13.651091 40 1 0 0.830919 10.269887 12.278363 41 1 0 1.509923 9.282244 10.112506 42 1 0 5.360169 8.120829 4.807226 43 1 0 5.603758 6.364775 4.909707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227669 0.000000 3 F 5.951005 5.303513 0.000000 4 O 2.854399 4.920978 4.232128 0.000000 5 H 3.745858 5.079497 4.342997 0.978013 0.000000 6 N 7.611280 6.970948 4.047198 4.816585 4.108297 7 N 5.598010 5.957554 4.026925 2.744845 1.927638 8 N 5.648656 6.166567 2.987135 2.949632 2.510063 9 N 2.566249 5.587270 5.273838 4.211305 5.162872 10 N 9.354130 11.584581 12.169080 11.763939 12.726695 11 C 6.849979 6.457020 4.488009 4.014701 3.157012 12 C 6.914283 6.766980 3.022275 4.248990 3.759350 13 C 4.686061 6.135905 2.786068 2.416387 2.488810 14 C 3.358903 4.913392 2.985865 1.375245 1.905522 15 C 3.723148 3.689939 2.415293 2.490116 2.933930 16 C 3.611872 2.338421 3.611402 2.802515 3.143455 17 C 4.722210 1.343193 3.999819 4.126948 4.357717 18 C 5.639422 2.402986 3.561416 5.045462 5.311314 19 C 5.840359 3.592152 2.339939 4.874431 5.120101 20 C 5.123863 4.060813 1.350450 3.804033 4.058799 21 C 2.868290 4.871601 3.227184 2.398733 3.203642 22 C 1.742239 5.013001 4.640916 2.912957 3.868784 23 C 1.714210 6.003904 7.032080 4.523110 5.440842 24 C 2.542488 6.113634 6.600202 4.952434 5.915374 25 C 3.988997 7.097820 7.632432 6.409293 7.373629 26 C 4.704900 8.064056 8.980431 7.375080 8.331331 27 C 6.080143 9.111424 10.011872 8.709533 9.670612 28 C 6.765982 9.305452 9.877743 9.180389 10.144191 29 C 6.299490 8.493000 8.676394 8.434117 9.383837 30 C 4.982984 7.360049 7.470758 7.048869 7.997829 31 C 8.196771 10.547893 11.128456 10.608480 11.571705 32 H 7.363135 6.710854 5.452836 4.593625 3.651208 33 H 7.417561 7.262776 2.766886 4.940239 4.603660 34 H 3.020719 2.591226 4.492627 2.425440 2.778143 35 H 6.282885 2.661209 4.490347 6.025960 6.335496 36 H 3.733084 5.617419 2.998991 3.325888 4.055282 37 H 2.445812 6.604720 8.071135 5.293666 6.157289 38 H 4.432168 8.173646 9.337258 7.230757 8.160545 39 H 6.776734 9.925426 11.033268 9.501229 10.452847 40 H 7.123167 8.896779 8.801259 9.049869 9.978458 41 H 4.920422 6.861323 6.532625 6.602165 7.519119 42 H 5.270192 6.508274 2.254852 3.352175 3.524765 43 H 4.698194 6.962327 3.828423 2.595856 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173660 6.618682 6.149693 0.000000 10 N 15.666578 14.235628 13.682875 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805396 15.401103 12 C 1.323149 2.200119 1.340192 7.188611 14.596803 13 C 3.609627 2.432543 1.452941 4.917426 12.381515 14 C 4.478420 2.869703 2.437496 3.778670 11.382382 15 C 4.911397 3.727311 3.281416 3.578197 10.927089 16 C 5.527329 4.202487 4.193499 3.978703 11.037051 17 C 6.102068 5.145350 5.122060 4.764474 11.227077 18 C 6.364627 5.814710 5.491809 5.028471 11.068691 19 C 5.632723 5.336951 4.737320 4.990487 11.295229 20 C 4.746483 4.253731 3.529205 4.469513 11.371374 21 C 5.770681 4.327778 3.756941 2.409086 9.955448 22 C 7.078455 5.392359 5.045568 1.301664 8.877458 23 C 9.190186 7.256633 7.183303 2.307280 7.767156 24 C 9.293493 7.566180 7.257039 1.377053 6.865392 25 C 10.618738 8.979329 8.586958 2.459685 5.389611 26 C 11.799527 10.040443 9.745704 3.737189 4.831681 27 C 13.031815 11.342225 10.983295 4.876913 3.509230 28 C 13.201965 11.689291 11.194498 5.074799 2.595171 29 C 12.166688 10.801081 10.209787 4.230069 3.509818 30 C 10.841213 9.427647 8.869342 2.846570 4.832466 31 C 14.559373 13.095132 12.565311 6.476604 1.159951 32 H 2.151121 2.100238 3.131387 8.555103 16.147443 33 H 2.151080 3.228111 2.128638 7.336149 14.520365 34 H 5.849492 4.196415 4.458584 4.075331 11.137894 35 H 7.393938 6.894835 6.575790 5.477604 10.799839 36 H 6.018208 4.873847 4.030769 2.576098 9.735288 37 H 10.051896 8.035399 8.076359 3.350222 7.729829 38 H 11.846290 9.955942 9.788986 4.091134 5.632961 39 H 13.943053 12.180170 11.882065 5.839038 3.491920 40 H 12.479731 11.274106 10.588498 4.862913 3.493084 41 H 10.062836 8.801979 8.150162 2.480881 5.648366 42 H 3.934185 3.308009 2.069213 4.966773 12.171050 43 H 4.155937 2.792367 2.085200 5.148972 12.511051 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054576 3.612709 1.517837 0.000000 15 C 4.646086 4.114584 2.695602 1.577173 0.000000 16 C 5.023462 5.028169 3.891132 2.589679 1.476575 17 C 5.729907 5.714245 4.985009 3.826618 2.448590 18 C 6.294907 5.848116 5.306478 4.375992 2.812398 19 C 5.792948 4.945941 4.520625 3.905256 2.441835 20 C 4.866005 3.897329 3.187853 2.689579 1.467407 21 C 5.470615 4.786115 2.599132 1.467242 1.586395 22 C 6.606535 6.172161 3.887694 2.619524 2.679762 23 C 8.505416 8.404807 6.089226 4.792682 4.887773 24 C 8.791903 8.376168 6.050645 4.834762 4.713250 25 C 10.189386 9.647158 7.336211 6.189875 5.938333 26 C 11.280064 10.865397 8.500022 7.333264 7.179537 27 C 12.569750 12.058163 9.710951 8.584691 8.345140 28 C 12.873096 12.166503 9.906578 8.852497 8.463568 29 C 11.938599 11.099646 8.935289 7.939728 7.448362 30 C 10.575421 9.796368 7.606606 6.570264 6.119225 31 C 14.268192 13.502955 11.268608 10.247573 9.817608 32 H 1.080240 3.137377 4.463146 4.870836 5.412758 33 H 3.151287 1.079552 2.875823 4.062037 4.425334 34 H 5.110831 5.455483 4.160084 2.758309 2.217691 35 H 7.346975 6.895359 6.352687 5.385868 3.812648 36 H 5.942559 4.881511 2.756793 2.175434 2.211868 37 H 9.280278 9.329274 7.031060 5.733538 5.866019 38 H 11.216822 10.978840 8.584314 7.387210 7.378824 39 H 13.423965 12.994257 10.615660 9.476140 9.294972 40 H 12.359798 11.379274 9.330283 8.420075 7.827169 41 H 9.896446 8.990587 6.912618 5.949614 5.389635 42 H 4.146554 2.666689 1.086079 2.177712 2.915337 43 H 3.904364 3.175865 1.092818 2.119625 3.566957 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639116 3.741098 4.073783 3.658361 2.644541 22 C 3.098248 4.146162 4.664330 4.598919 3.857680 23 C 4.748981 5.607450 6.339042 6.638839 6.124096 24 C 4.809778 5.543503 5.970076 6.148314 5.720243 25 C 6.041496 6.588812 6.823005 7.024751 6.759746 26 C 7.159074 7.707337 8.050835 8.348244 8.088518 27 C 8.344849 8.780644 8.989598 9.289160 9.132433 28 C 8.572203 8.888505 8.870434 9.091398 9.043706 29 C 7.673879 7.948374 7.781523 7.900482 7.884868 30 C 6.367313 6.747580 6.681240 6.777162 6.655261 31 C 9.927163 10.166467 10.062835 10.287674 10.315229 32 H 5.548406 6.176865 6.868015 6.524680 5.706235 33 H 5.513179 6.114078 6.002617 4.920006 3.921013 34 H 1.082049 2.112227 3.396746 3.865427 3.430127 35 H 3.309941 2.181274 1.088778 2.160784 3.326651 36 H 3.477921 4.394933 4.392610 3.714916 2.709140 37 H 5.579771 6.383581 7.202166 7.607332 7.135651 38 H 7.262887 7.902106 8.425111 8.775507 8.434700 39 H 9.230567 9.676655 9.956446 10.306281 10.140984 40 H 8.131098 8.300853 7.947064 7.990822 8.072802 41 H 5.774584 6.114304 5.893098 5.864691 5.764186 42 H 4.309030 5.251017 5.278474 4.281201 2.974669 43 H 4.676378 5.872918 6.294063 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889227 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093780 4.721091 3.028424 2.508351 1.400610 27 C 7.279631 5.973850 4.409671 3.779570 2.421904 28 C 7.451622 6.309442 5.209150 4.270244 2.794441 29 C 6.492795 5.521952 4.950456 3.765420 2.422057 30 C 5.133129 4.137115 3.768409 2.486306 1.400057 31 C 8.829804 7.727400 6.620246 5.705449 4.229660 32 H 6.295717 7.319554 9.048606 9.454136 10.879501 33 H 5.003235 6.456392 8.792691 8.603416 9.779693 34 H 2.953772 3.063594 4.300266 4.664213 5.988467 35 H 4.922245 5.323858 6.752807 6.298493 6.962250 36 H 1.085130 2.130199 4.480237 3.913996 4.953054 37 H 4.931812 3.482825 1.080097 2.211360 2.943416 38 H 6.288269 4.840350 2.737463 2.738097 2.162736 39 H 8.220323 6.865150 5.070780 4.653169 3.404471 40 H 6.953855 6.157728 5.889776 4.632818 3.404746 41 H 4.484821 3.744479 4.035281 2.679133 2.147664 42 H 2.758847 4.154227 6.486016 6.219157 7.372820 43 H 3.082756 4.119798 6.095453 6.159426 7.451192 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913047 13.228261 13.598811 12.713563 11.341175 33 H 11.051045 12.175650 12.169935 11.034652 9.786556 34 H 6.961539 8.220324 8.621879 7.868489 6.543236 35 H 8.143710 8.961653 8.749931 7.670359 6.703019 36 H 6.255003 7.325205 7.327610 6.258505 4.970845 37 H 2.922589 4.252577 5.282397 5.303594 4.304214 38 H 1.084262 2.131108 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407859 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613352 9.735873 9.783569 8.717091 7.449041 43 H 8.517925 9.746571 10.031482 9.150064 7.832213 31 32 33 34 35 31 C 0.000000 32 H 15.006325 0.000000 33 H 13.458684 4.166948 0.000000 34 H 10.008347 5.504221 6.080785 0.000000 35 H 9.851915 7.882425 6.997031 4.191178 0.000000 36 H 8.645731 6.865454 4.864497 3.963296 5.177183 37 H 6.622028 9.745321 9.771031 5.005274 7.556385 38 H 4.582951 11.781786 11.257520 6.905942 8.587800 39 H 2.675670 14.045791 13.147934 9.025617 9.915822 40 H 2.676301 13.175506 11.220873 8.449695 7.757752 41 H 4.595917 10.706311 8.914763 6.106226 5.945187 42 H 11.092390 5.195672 2.573303 4.785179 6.271887 43 H 11.396391 4.810918 3.530598 4.754015 7.326714 36 37 38 39 40 36 H 0.000000 37 H 5.552189 0.000000 38 H 6.591423 2.279729 0.000000 39 H 8.313991 4.705968 2.453817 0.000000 40 H 6.590281 6.321190 4.956551 4.303159 0.000000 41 H 4.194336 4.776283 4.296246 4.955347 2.475363 42 H 2.491825 7.491430 8.824413 10.690039 8.997246 43 H 3.227450 6.971402 8.518742 10.596918 9.608693 41 42 43 41 H 0.000000 42 H 6.657272 0.000000 43 H 7.234655 1.775828 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258410 0.0643659 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8523090342 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181616402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000043 -0.000040 0.000025 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2526 1761. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001231 -0.000000384 -0.000000057 2 9 -0.000000183 -0.000001643 0.000000074 3 9 -0.000001020 0.000001208 -0.000000001 4 8 0.000001204 0.000000832 -0.000000116 5 1 0.000001215 0.000000698 -0.000000177 6 7 0.000000124 0.000002116 -0.000000010 7 7 0.000000823 0.000001432 -0.000000151 8 7 0.000000464 0.000001769 0.000000023 9 7 -0.000000051 -0.000000128 -0.000000103 10 7 -0.000001024 -0.000001928 0.000000184 11 6 0.000000676 0.000001506 0.000000075 12 6 -0.000000404 0.000002175 -0.000000122 13 6 0.000000234 0.000001770 -0.000000041 14 6 -0.000000002 0.000000473 0.000000002 15 6 -0.000000103 0.000000465 0.000000014 16 6 -0.000000063 -0.000000419 -0.000000006 17 6 -0.000000476 -0.000001102 -0.000000033 18 6 -0.000001244 -0.000000743 0.000000171 19 6 -0.000001741 -0.000000033 0.000000065 20 6 -0.000001166 0.000000245 0.000000269 21 6 0.000000351 0.000000640 -0.000000068 22 6 0.000000334 0.000000188 0.000000027 23 6 0.000001232 -0.000000744 -0.000000198 24 6 0.000000532 -0.000000577 0.000000007 25 6 0.000000162 -0.000000889 -0.000000005 26 6 0.000000628 -0.000001258 -0.000000085 27 6 0.000000336 -0.000001404 0.000000071 28 6 -0.000000444 -0.000001440 0.000000058 29 6 -0.000000955 -0.000001052 0.000000142 30 6 -0.000000603 -0.000000825 0.000000081 31 6 -0.000000697 -0.000001810 -0.000000135 32 1 0.000001104 0.000001439 -0.000000082 33 1 -0.000000688 0.000002359 0.000000096 34 1 0.000000634 -0.000000624 -0.000000093 35 1 -0.000001573 -0.000001400 0.000000179 36 1 -0.000000376 0.000000858 0.000000081 37 1 0.000001631 -0.000001043 -0.000000134 38 1 0.000001271 -0.000001274 -0.000000083 39 1 0.000000730 -0.000001782 -0.000000068 40 1 -0.000001516 -0.000001049 0.000000122 41 1 -0.000000966 -0.000000523 0.000000062 42 1 -0.000000315 0.000001867 0.000000012 43 1 0.000000697 0.000002033 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000891 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 0.000000059 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 6.37D-11 DEPred=-3.95D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.53391999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51623 0.48377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 0.00000 2.98042 R22 2.77268 -0.00000 -0.00000 0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 -0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 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-0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 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 0.000028 0.000004 NO Predicted change in Energy=-2.866380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726234 5.241572 7.313080 2 9 0 -1.081852 8.017151 3.886794 3 9 0 3.941648 9.708351 4.064333 4 8 0 3.113919 5.632917 4.849590 5 1 0 3.282493 5.418425 3.910396 6 7 0 5.207453 7.486119 0.927574 7 7 0 4.350370 6.048714 2.434538 8 7 0 4.957710 7.084155 3.062227 9 7 0 2.066872 7.504842 8.473772 10 7 0 -0.539447 9.410682 15.374404 11 6 0 4.524240 6.338782 1.157633 12 6 0 5.457659 7.928358 2.149272 13 6 0 4.960710 7.154532 4.513459 14 6 0 3.562372 6.916849 5.053817 15 6 0 2.449997 8.030569 4.955212 16 6 0 1.092096 7.559600 4.616730 17 6 0 0.152593 8.435550 4.211225 18 6 0 0.395044 9.854173 4.354196 19 6 0 1.684716 10.264431 4.333311 20 6 0 2.693045 9.394712 4.472176 21 6 0 3.118942 7.538281 6.306809 22 6 0 2.337671 6.872037 7.368985 23 6 0 1.066140 5.465783 8.879132 24 6 0 1.345594 6.720383 9.345929 25 6 0 0.942365 7.281874 10.649966 26 6 0 0.409073 6.470533 11.659438 27 6 0 0.024218 7.012893 12.874887 28 6 0 0.175054 8.386305 13.099529 29 6 0 0.713361 9.206738 12.102141 30 6 0 1.092607 8.653098 10.889407 31 6 0 -0.220006 8.952807 14.357647 32 1 0 4.145256 5.699413 0.373733 33 1 0 5.983080 8.833413 2.414298 34 1 0 0.855995 6.507962 4.712358 35 1 0 -0.443601 10.491695 4.629290 36 1 0 3.764646 8.310649 6.711804 37 1 0 0.507920 4.673849 9.356460 38 1 0 0.300599 5.402590 11.506618 39 1 0 -0.386398 6.377476 13.651111 40 1 0 0.830835 10.269901 12.278324 41 1 0 1.509849 9.282254 10.112471 42 1 0 5.360172 8.120815 4.807220 43 1 0 5.603755 6.364761 4.909700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227678 0.000000 3 F 5.951012 5.303512 0.000000 4 O 2.854401 4.920980 4.232130 0.000000 5 H 3.745861 5.079512 4.343000 0.978013 0.000000 6 N 7.611279 6.970964 4.047201 4.816581 4.108291 7 N 5.598013 5.957586 4.026938 2.744846 1.927637 8 N 5.648655 6.166579 2.987140 2.949631 2.510060 9 N 2.566249 5.587244 5.273841 4.211307 5.162874 10 N 9.354129 11.584529 12.169080 11.763940 12.726697 11 C 6.849981 6.457051 4.488019 4.014698 3.157008 12 C 6.914280 6.766984 3.022271 4.248986 3.759344 13 C 4.686057 6.135909 2.786071 2.416388 2.488808 14 C 3.358903 4.913392 2.985869 1.375245 1.905523 15 C 3.723155 3.689940 2.415294 2.490117 2.933937 16 C 3.611882 2.338421 3.611401 2.802516 3.143466 17 C 4.722219 1.343193 3.999818 4.126950 4.357731 18 C 5.639428 2.402986 3.561416 5.045463 5.311326 19 C 5.840365 3.592151 2.339939 4.874432 5.120110 20 C 5.123869 4.060813 1.350450 3.804034 4.058806 21 C 2.868291 4.871598 3.227189 2.398734 3.203644 22 C 1.742239 5.012991 4.640921 2.912959 3.868787 23 C 1.714210 6.003898 7.032086 4.523112 5.440846 24 C 2.542488 6.113612 6.600205 4.952435 5.915377 25 C 3.988996 7.097787 7.632434 6.409295 7.373631 26 C 4.704901 8.064049 8.980433 7.375081 8.331334 27 C 6.080143 9.111407 10.011874 8.709534 9.670614 28 C 6.765981 9.305406 9.877743 9.180391 10.144193 29 C 6.299489 8.492928 8.676394 8.434119 9.383839 30 C 4.982982 7.359979 7.470759 7.048871 7.997831 31 C 8.196770 10.547843 11.128456 10.608481 11.571707 32 H 7.363139 6.710898 5.452849 4.593623 3.651205 33 H 7.417556 7.262768 2.766871 4.940233 4.603653 34 H 3.020731 2.591227 4.492625 2.425440 2.778152 35 H 6.282890 2.661209 4.490347 6.025961 6.335507 36 H 3.733081 5.617416 2.999000 3.325888 4.055282 37 H 2.445813 6.604717 8.071140 5.293668 6.157293 38 H 4.432169 8.173666 9.337260 7.230757 8.160547 39 H 6.776735 9.925426 11.033269 9.501230 10.452850 40 H 7.123165 8.896687 8.801258 9.049872 9.978460 41 H 4.920419 6.861228 6.532624 6.602167 7.519121 42 H 5.270189 6.508272 2.254853 3.352176 3.524763 43 H 4.698187 6.962332 3.828425 2.595860 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618688 6.149695 0.000000 10 N 15.666578 14.235634 13.682878 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401106 12 C 1.323149 2.200119 1.340192 7.188610 14.596803 13 C 3.609627 2.432542 1.452941 4.917428 12.381521 14 C 4.478419 2.869708 2.437497 3.778671 11.382383 15 C 4.911401 3.727327 3.281420 3.578189 10.927078 16 C 5.527335 4.202510 4.193507 3.978688 11.037028 17 C 6.102081 5.145381 5.122072 4.764451 11.227037 18 C 6.364644 5.814741 5.491822 5.028446 11.068646 19 C 5.632738 5.336977 4.737331 4.990470 11.295198 20 C 4.746491 4.253751 3.529212 4.469505 11.371360 21 C 5.770682 4.327784 3.756942 2.409087 9.955449 22 C 7.078455 5.392364 5.045569 1.301664 8.877457 23 C 9.190186 7.256637 7.183303 2.307281 7.767155 24 C 9.293492 7.566184 7.257040 1.377053 6.865391 25 C 10.618738 8.979334 8.586960 2.459685 5.389611 26 C 11.799524 10.040446 9.745700 3.737186 4.831680 27 C 13.031813 11.342228 10.983293 4.876911 3.509230 28 C 13.201965 11.689296 11.194500 5.074799 2.595171 29 C 12.166689 10.801088 10.209795 4.230071 3.509818 30 C 10.841214 9.427654 8.869350 2.846573 4.832466 31 C 14.559373 13.095138 12.565314 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147448 33 H 2.151080 3.228111 2.128638 7.336144 14.520363 34 H 5.849493 4.196431 4.458587 4.075319 11.137875 35 H 7.393957 6.894866 6.575802 5.477573 10.799780 36 H 6.018210 4.873851 4.030769 2.576101 9.735293 37 H 10.051895 8.035402 8.076359 3.350222 7.729826 38 H 11.846286 9.955941 9.788978 4.091129 5.632961 39 H 13.943051 12.180172 11.882061 5.839035 3.491920 40 H 12.479734 11.274115 10.588509 4.862916 3.493084 41 H 10.062838 8.801989 8.150174 2.480887 5.648366 42 H 3.934185 3.308009 2.069213 4.966775 12.171057 43 H 4.155938 2.792362 2.085200 5.148975 12.511059 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054578 3.612706 1.517837 0.000000 15 C 4.646099 4.114581 2.695601 1.577173 0.000000 16 C 5.023481 5.028167 3.891133 2.589679 1.476575 17 C 5.729936 5.714247 4.985012 3.826619 2.448590 18 C 6.294939 5.848121 5.306480 4.375993 2.812398 19 C 5.792975 4.945944 4.520626 3.905257 2.441835 20 C 4.866024 3.897328 3.187854 2.689580 1.467407 21 C 5.470620 4.786112 2.599130 1.467242 1.586395 22 C 6.606538 6.172159 3.887694 2.619524 2.679760 23 C 8.505419 8.404804 6.089224 4.792683 4.887774 24 C 8.791906 8.376166 6.050646 4.834762 4.713246 25 C 10.189389 9.647156 7.336213 6.189876 5.938326 26 C 11.280066 10.865392 8.500016 7.333262 7.179536 27 C 12.569753 12.058158 9.710947 8.584690 8.345138 28 C 12.873099 12.166502 9.906582 8.852498 8.463558 29 C 11.938603 11.099649 8.935301 7.939731 7.448347 30 C 10.575425 9.796371 7.606618 6.570268 6.119209 31 C 14.268195 13.502955 11.268613 10.247574 9.817598 32 H 1.080240 3.137377 4.463145 4.870840 5.412775 33 H 3.151287 1.079551 2.875823 4.062032 4.425322 34 H 5.110844 5.455479 4.160084 2.758308 2.217690 35 H 7.347009 6.895364 6.352688 5.385868 3.812647 36 H 5.942563 4.881509 2.756790 2.175434 2.211868 37 H 9.280280 9.329271 7.031059 5.733539 5.866022 38 H 11.216822 10.978830 8.584300 7.387204 7.378828 39 H 13.423967 12.994251 10.615652 9.476137 9.294973 40 H 12.359803 11.379280 9.330301 8.420081 7.827149 41 H 9.896450 8.990594 6.912639 5.949620 5.389612 42 H 4.146554 2.666689 1.086079 2.177712 2.915333 43 H 3.904361 3.175869 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639115 3.741096 4.073779 3.658359 2.644542 22 C 3.098243 4.146154 4.664321 4.598914 3.857678 23 C 4.748981 5.607445 6.339037 6.638837 6.124097 24 C 4.809768 5.543485 5.970057 6.148302 5.720238 25 C 6.041480 6.588785 6.822976 7.024732 6.759737 26 C 7.159073 7.707331 8.050825 8.348237 8.088516 27 C 8.344843 8.780631 8.989581 9.289148 9.132428 28 C 8.572181 8.888469 8.870394 9.091371 9.043693 29 C 7.673844 7.948317 7.781461 7.900440 7.884849 30 C 6.367277 6.747523 6.681179 6.777122 6.655242 31 C 9.927140 10.166428 10.062792 10.287645 10.315216 32 H 5.548432 6.176904 6.868057 6.524715 5.706258 33 H 5.513168 6.114068 6.002607 4.919995 3.921001 34 H 1.082049 2.112227 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477920 4.394932 4.392607 3.714916 2.709142 37 H 5.579773 6.383580 7.202162 7.607331 7.135653 38 H 7.262900 7.902121 8.425120 8.775512 8.434703 39 H 9.230569 9.676654 9.956441 10.306276 10.140983 40 H 8.131052 8.300780 7.946983 7.990768 8.072777 41 H 5.774532 6.114226 5.893013 5.864634 5.764159 42 H 4.309028 5.251015 5.278471 4.281198 2.974665 43 H 4.676380 5.872921 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093777 4.721089 3.028426 2.508351 1.400610 27 C 7.279629 5.973848 4.409672 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950453 3.765420 2.422057 30 C 5.133133 4.137117 3.768406 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295724 7.319560 9.048610 9.454141 10.879506 33 H 5.003229 6.456387 8.792685 8.603411 9.779688 34 H 2.953771 3.063590 4.300268 4.664204 5.988454 35 H 4.922239 5.323845 6.752797 6.298467 6.962211 36 H 1.085130 2.130200 4.480236 3.913997 4.953057 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288263 4.840345 2.737467 2.738097 2.162736 39 H 8.220319 6.865148 5.070782 4.653169 3.404471 40 H 6.953860 6.157730 5.889773 4.632817 3.404746 41 H 4.484828 3.744483 4.035276 2.679132 2.147664 42 H 2.758845 4.154227 6.486015 6.219158 7.372824 43 H 3.082752 4.119796 6.095450 6.159426 7.451195 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913053 13.228266 13.598815 12.713566 11.341178 33 H 11.051035 12.175642 12.169932 11.034655 9.786558 34 H 6.961542 8.220321 8.621861 7.868457 6.543205 35 H 8.143696 8.961629 8.749878 7.670278 6.702943 36 H 6.254997 7.325201 7.327615 6.258518 4.970859 37 H 2.922593 4.252578 5.282395 5.303588 4.304208 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613345 9.735869 9.783575 8.717107 7.449057 43 H 8.517915 9.746564 10.031488 9.150082 7.832231 31 32 33 34 35 31 C 0.000000 32 H 15.006329 0.000000 33 H 13.458682 4.166948 0.000000 34 H 10.008328 5.504240 6.080773 0.000000 35 H 9.851858 7.882470 6.997022 4.191178 0.000000 36 H 8.645736 6.865461 4.864492 3.963296 5.177178 37 H 6.622026 9.745326 9.771027 5.005278 7.556379 38 H 4.582951 11.781791 11.257505 6.905959 8.587809 39 H 2.675670 14.045797 13.147922 9.025623 9.915812 40 H 2.676301 13.175509 11.220879 8.449654 7.757648 41 H 4.595917 10.706313 8.914770 6.106180 5.945081 42 H 11.092396 5.195672 2.573302 4.785176 6.271883 43 H 11.396398 4.810914 3.530604 4.754017 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591410 2.279742 0.000000 39 H 8.313983 4.705972 2.453817 0.000000 40 H 6.590301 6.321183 4.956552 4.303159 0.000000 41 H 4.194361 4.776275 4.296246 4.955347 2.475364 42 H 2.491822 7.491429 8.824396 10.690029 8.997270 43 H 3.227442 6.971398 8.518719 10.596904 9.608721 41 42 43 41 H 0.000000 42 H 6.657298 0.000000 43 H 7.234685 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258411 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8523038711 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181564768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000027 0.000022 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3230 3104. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001290 -0.000000289 -0.000000117 2 9 -0.000000211 -0.000001651 0.000000040 3 9 -0.000001145 0.000001144 0.000000086 4 8 0.000001092 0.000000688 -0.000000121 5 1 0.000001231 0.000000771 -0.000000115 6 7 0.000000073 0.000002023 -0.000000022 7 7 0.000000848 0.000001452 -0.000000086 8 7 0.000000314 0.000001741 0.000000008 9 7 0.000000050 -0.000000134 0.000000006 10 7 -0.000001015 -0.000001942 0.000000134 11 6 0.000000717 0.000001602 -0.000000048 12 6 -0.000000273 0.000002128 -0.000000017 13 6 0.000000230 0.000001708 -0.000000032 14 6 0.000000339 0.000000842 -0.000000033 15 6 -0.000000155 0.000000249 0.000000044 16 6 -0.000000005 -0.000000477 -0.000000003 17 6 -0.000000533 -0.000000946 0.000000024 18 6 -0.000001286 -0.000000864 0.000000139 19 6 -0.000001554 -0.000000154 0.000000150 20 6 -0.000001050 0.000000427 0.000000083 21 6 0.000000053 0.000000564 -0.000000028 22 6 0.000000402 0.000000101 -0.000000031 23 6 0.000001219 -0.000000722 -0.000000111 24 6 0.000000458 -0.000000590 -0.000000029 25 6 0.000000183 -0.000000882 -0.000000030 26 6 0.000000648 -0.000001243 -0.000000041 27 6 0.000000339 -0.000001491 -0.000000013 28 6 -0.000000445 -0.000001407 0.000000077 29 6 -0.000000917 -0.000001088 0.000000109 30 6 -0.000000611 -0.000000796 0.000000055 31 6 -0.000000731 -0.000001764 -0.000000033 32 1 0.000001060 0.000001450 -0.000000095 33 1 -0.000000707 0.000002377 0.000000062 34 1 0.000000607 -0.000000644 -0.000000057 35 1 -0.000001607 -0.000001364 0.000000154 36 1 -0.000000396 0.000000902 0.000000038 37 1 0.000001640 -0.000001048 -0.000000148 38 1 0.000001224 -0.000001278 -0.000000110 39 1 0.000000687 -0.000001779 -0.000000071 40 1 -0.000001489 -0.000001030 0.000000136 41 1 -0.000000944 -0.000000531 0.000000092 42 1 -0.000000300 0.000001906 0.000000021 43 1 0.000000668 0.000002041 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000017 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= -5.96D-11 DEPred=-2.87D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.59277752D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 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0.00001 -2.06287 D59 -0.23587 -0.00000 0.00000 0.00000 0.00000 -0.23587 D60 -2.57319 0.00000 0.00000 0.00000 0.00000 -2.57319 D61 2.28093 -0.00000 0.00000 -0.00000 -0.00000 2.28093 D62 -0.05639 -0.00000 0.00000 -0.00000 -0.00000 -0.05639 D63 3.12898 0.00000 0.00000 0.00000 0.00000 3.12898 D64 -0.20703 -0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D66 2.91803 -0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.84899 0.00000 0.00000 0.00000 0.00000 -2.84899 D68 0.46128 -0.00000 0.00000 0.00000 0.00000 0.46128 D69 0.48345 0.00000 0.00000 0.00000 0.00000 0.48345 D70 -2.48946 0.00000 0.00000 0.00000 0.00000 -2.48946 D71 -0.25035 -0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71139 -0.00000 0.00000 -0.00000 -0.00000 2.71138 D73 2.79354 0.00000 0.00000 -0.00000 -0.00000 2.79354 D74 -0.24760 -0.00000 0.00000 -0.00000 -0.00000 -0.24760 D75 -0.05204 -0.00000 0.00000 -0.00000 -0.00000 -0.05205 D76 3.07272 0.00000 0.00000 -0.00000 -0.00000 3.07272 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0.00000 0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.923071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726229 5.241573 7.313076 2 9 0 -1.081855 8.017158 3.886802 3 9 0 3.941646 9.708353 4.064327 4 8 0 3.113918 5.632918 4.849588 5 1 0 3.282497 5.418424 3.910395 6 7 0 5.207454 7.486114 0.927573 7 7 0 4.350383 6.048705 2.434540 8 7 0 4.957713 7.084152 3.062227 9 7 0 2.066871 7.504842 8.473771 10 7 0 -0.539443 9.410681 15.374404 11 6 0 4.524252 6.338771 1.157634 12 6 0 5.457655 7.928358 2.149270 13 6 0 4.960710 7.154533 4.513459 14 6 0 3.562371 6.916850 5.053815 15 6 0 2.449997 8.030570 4.955210 16 6 0 1.092095 7.559603 4.616729 17 6 0 0.152590 8.435555 4.211232 18 6 0 0.395044 9.854178 4.354209 19 6 0 1.684716 10.264434 4.333320 20 6 0 2.693045 9.394714 4.472177 21 6 0 3.118941 7.538281 6.306808 22 6 0 2.337669 6.872037 7.368983 23 6 0 1.066135 5.465784 8.879129 24 6 0 1.345591 6.720384 9.345926 25 6 0 0.942363 7.281874 10.649964 26 6 0 0.409076 6.470532 11.659438 27 6 0 0.024222 7.012892 12.874887 28 6 0 0.175055 8.386304 13.099528 29 6 0 0.713357 9.206739 12.102138 30 6 0 1.092602 8.653099 10.889404 31 6 0 -0.220004 8.952806 14.357647 32 1 0 4.145274 5.699396 0.373736 33 1 0 5.983068 8.833418 2.414295 34 1 0 0.855994 6.507965 4.712353 35 1 0 -0.443599 10.491699 4.629310 36 1 0 3.764646 8.310649 6.711803 37 1 0 0.507914 4.673852 9.356456 38 1 0 0.300605 5.402588 11.506618 39 1 0 -0.386390 6.377474 13.651113 40 1 0 0.830829 10.269902 12.278321 41 1 0 1.509841 9.282255 10.112467 42 1 0 5.360170 8.120818 4.807218 43 1 0 5.603755 6.364764 4.909702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227673 0.000000 3 F 5.951014 5.303510 0.000000 4 O 2.854402 4.920983 4.232131 0.000000 5 H 3.745863 5.079522 4.343002 0.978013 0.000000 6 N 7.611277 6.970973 4.047201 4.816578 4.108288 7 N 5.598015 5.957608 4.026946 2.744846 1.927637 8 N 5.648655 6.166588 2.987143 2.949630 2.510057 9 N 2.566249 5.587238 5.273845 4.211307 5.162876 10 N 9.354129 11.584520 12.169085 11.763941 12.726698 11 C 6.849981 6.457072 4.488026 4.014697 3.157006 12 C 6.914278 6.766986 3.022268 4.248983 3.759340 13 C 4.686058 6.135912 2.786073 2.416388 2.488807 14 C 3.358903 4.913394 2.985871 1.375245 1.905523 15 C 3.723154 3.689940 2.415294 2.490116 2.933940 16 C 3.611880 2.338421 3.611400 2.802518 3.143472 17 C 4.722213 1.343193 3.999817 4.126952 4.357740 18 C 5.639422 2.402986 3.561416 5.045465 5.311334 19 C 5.840360 3.592150 2.339940 4.874432 5.120116 20 C 5.123868 4.060812 1.350450 3.804035 4.058810 21 C 2.868291 4.871596 3.227193 2.398734 3.203645 22 C 1.742240 5.012987 4.640925 2.912959 3.868788 23 C 1.714210 6.003890 7.032089 4.523113 5.440847 24 C 2.542488 6.113604 6.600209 4.952436 5.915379 25 C 3.988996 7.097778 7.632438 6.409296 7.373633 26 C 4.704901 8.064043 8.980437 7.375082 8.331335 27 C 6.080143 9.111401 10.011878 8.709534 9.670616 28 C 6.765981 9.305397 9.877748 9.180391 10.144195 29 C 6.299489 8.492917 8.676398 8.434120 9.383841 30 C 4.982982 7.359967 7.470763 7.048872 7.997833 31 C 8.196770 10.547834 11.128460 10.608481 11.571708 32 H 7.363140 6.710927 5.452857 4.593622 3.651203 33 H 7.417553 7.262761 2.766861 4.940230 4.603649 34 H 3.020731 2.591227 4.492624 2.425441 2.778156 35 H 6.282880 2.661211 4.490347 6.025961 6.335516 36 H 3.733082 5.617414 2.999006 3.325888 4.055283 37 H 2.445813 6.604709 8.071143 5.293669 6.157295 38 H 4.432169 8.173663 9.337264 7.230757 8.160548 39 H 6.776735 9.925422 11.033273 9.501230 10.452851 40 H 7.123165 8.896673 8.801262 9.049872 9.978462 41 H 4.920419 6.861214 6.532629 6.602168 7.519122 42 H 5.270190 6.508272 2.254853 3.352176 3.524763 43 H 4.698188 6.962336 3.828427 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618691 6.149695 0.000000 10 N 15.666579 14.235637 13.682879 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401110 12 C 1.323149 2.200119 1.340192 7.188608 14.596802 13 C 3.609627 2.432542 1.452941 4.917427 12.381519 14 C 4.478418 2.869711 2.437497 3.778671 11.382382 15 C 4.911401 3.727336 3.281422 3.578190 10.927079 16 C 5.527337 4.202524 4.193511 3.978688 11.037027 17 C 6.102090 5.145401 5.122080 4.764445 11.227030 18 C 6.364657 5.814763 5.491831 5.028437 11.068634 19 C 5.632749 5.336995 4.737339 4.990464 11.295190 20 C 4.746496 4.253765 3.529217 4.469504 11.371358 21 C 5.770682 4.327788 3.756943 2.409087 9.955449 22 C 7.078454 5.392367 5.045569 1.301664 8.877457 23 C 9.190184 7.256639 7.183303 2.307281 7.767155 24 C 9.293492 7.566187 7.257040 1.377053 6.865391 25 C 10.618738 8.979337 8.586960 2.459685 5.389611 26 C 11.799524 10.040448 9.745700 3.737186 4.831680 27 C 13.031813 11.342230 10.983292 4.876910 3.509229 28 C 13.201965 11.689300 11.194501 5.074798 2.595171 29 C 12.166690 10.801092 10.209796 4.230071 3.509818 30 C 10.841215 9.427658 8.869351 2.846573 4.832466 31 C 14.559373 13.095141 12.565314 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147453 33 H 2.151080 3.228111 2.128638 7.336141 14.520358 34 H 5.849491 4.196440 4.458588 4.075322 11.137878 35 H 7.393971 6.894888 6.575812 5.477560 10.799761 36 H 6.018211 4.873855 4.030770 2.576101 9.735292 37 H 10.051893 8.035404 8.076359 3.350222 7.729825 38 H 11.846284 9.955942 9.788977 4.091128 5.632961 39 H 13.943050 12.180173 11.882060 5.839034 3.491919 40 H 12.479735 11.274120 10.588511 4.862917 3.493084 41 H 10.062839 8.801994 8.150176 2.480888 5.648366 42 H 3.934185 3.308009 2.069213 4.966775 12.171056 43 H 4.155939 2.792358 2.085199 5.148972 12.511054 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612704 1.517837 0.000000 15 C 4.646106 4.114578 2.695601 1.577172 0.000000 16 C 5.023492 5.028165 3.891134 2.589679 1.476576 17 C 5.729955 5.714249 4.985015 3.826620 2.448590 18 C 6.294961 5.848125 5.306482 4.375993 2.812398 19 C 5.792994 4.945947 4.520627 3.905256 2.441834 20 C 4.866036 3.897328 3.187855 2.689581 1.467407 21 C 5.470623 4.786111 2.599129 1.467242 1.586396 22 C 6.606540 6.172157 3.887694 2.619524 2.679760 23 C 8.505419 8.404803 6.089225 4.792683 4.887774 24 C 8.791908 8.376164 6.050645 4.834763 4.713246 25 C 10.189391 9.647154 7.336213 6.189876 5.938327 26 C 11.280067 10.865390 8.500014 7.333262 7.179537 27 C 12.569755 12.058156 9.710945 8.584690 8.345138 28 C 12.873102 12.166500 9.906581 8.852498 8.463559 29 C 11.938607 11.099648 8.935301 7.939731 7.448347 30 C 10.575428 9.796371 7.606618 6.570268 6.119209 31 C 14.268198 13.502954 11.268612 10.247573 9.817598 32 H 1.080240 3.137377 4.463145 4.870843 5.412785 33 H 3.151287 1.079551 2.875823 4.062028 4.425314 34 H 5.110848 5.455473 4.160084 2.758308 2.217691 35 H 7.347033 6.895369 6.352689 5.385866 3.812646 36 H 5.942566 4.881509 2.756789 2.175434 2.211869 37 H 9.280281 9.329270 7.031059 5.733539 5.866022 38 H 11.216823 10.978827 8.584298 7.387204 7.378829 39 H 13.423968 12.994248 10.615650 9.476137 9.294974 40 H 12.359807 11.379280 9.330301 8.420081 7.827149 41 H 9.896454 8.990594 6.912640 5.949620 5.389611 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741093 4.073775 3.658356 2.644542 22 C 3.098242 4.146149 4.664314 4.598908 3.857678 23 C 4.748979 5.607439 6.339027 6.638830 6.124096 24 C 4.809766 5.543479 5.970046 6.148294 5.720237 25 C 6.041479 6.588778 6.822964 7.024724 6.759736 26 C 7.159074 7.707326 8.050816 8.348231 8.088515 27 C 8.344844 8.780625 8.989571 9.289141 9.132428 28 C 8.572180 8.888462 8.870382 9.091362 9.043692 29 C 7.673841 7.948307 7.781447 7.900430 7.884847 30 C 6.367274 6.747513 6.681165 6.777112 6.655240 31 C 9.927139 10.166421 10.062779 10.287636 10.315215 32 H 5.548447 6.176930 6.868086 6.524739 5.706274 33 H 5.513160 6.114061 6.002602 4.919989 3.920992 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394929 4.392602 3.714911 2.709142 37 H 5.579770 6.383573 7.202153 7.607324 7.135652 38 H 7.262902 7.902118 8.425113 8.775507 8.434703 39 H 9.230570 9.676650 9.956432 10.306270 10.140983 40 H 8.131049 8.300769 7.946967 7.990757 8.072774 41 H 5.774528 6.114213 5.892996 5.864623 5.764156 42 H 4.309026 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721089 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950453 3.765420 2.422057 30 C 5.133133 4.137117 3.768406 2.486305 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295728 7.319563 9.048612 9.454144 10.879510 33 H 5.003225 6.456383 8.792682 8.603407 9.779685 34 H 2.953772 3.063592 4.300270 4.664207 5.988457 35 H 4.922233 5.323835 6.752783 6.298452 6.962194 36 H 1.085130 2.130200 4.480236 3.913997 4.953056 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288262 4.840345 2.737468 2.738097 2.162736 39 H 8.220319 6.865147 5.070783 4.653169 3.404471 40 H 6.953861 6.157731 5.889773 4.632817 3.404746 41 H 4.484829 3.744483 4.035276 2.679132 2.147664 42 H 2.758845 4.154227 6.486016 6.219158 7.372823 43 H 3.082750 4.119794 6.095450 6.159424 7.451192 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913056 13.228270 13.598820 12.713572 11.341183 33 H 11.051031 12.175638 12.169928 11.034651 9.786555 34 H 6.961546 8.220326 8.621865 7.868459 6.543206 35 H 8.143681 8.961613 8.749859 7.670257 6.702921 36 H 6.254996 7.325200 7.327614 6.258518 4.970859 37 H 2.922594 4.252579 5.282394 5.303588 4.304207 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613344 9.735868 9.783574 8.717107 7.449057 43 H 8.517911 9.746560 10.031484 9.150079 7.832229 31 32 33 34 35 31 C 0.000000 32 H 15.006335 0.000000 33 H 13.458678 4.166948 0.000000 34 H 10.008332 5.504248 6.080764 0.000000 35 H 9.851839 7.882502 6.997016 4.191179 0.000000 36 H 8.645735 6.865465 4.864490 3.963297 5.177170 37 H 6.622025 9.745327 9.771024 5.005280 7.556364 38 H 4.582951 11.781793 11.257501 6.905965 8.587797 39 H 2.675670 14.045800 13.147918 9.025629 9.915798 40 H 2.676301 13.175515 11.220876 8.449655 7.757624 41 H 4.595917 10.706319 8.914767 6.106180 5.945056 42 H 11.092395 5.195673 2.573302 4.785175 6.271879 43 H 11.396393 4.810912 3.530608 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591407 2.279744 0.000000 39 H 8.313982 4.705973 2.453817 0.000000 40 H 6.590302 6.321182 4.956552 4.303159 0.000000 41 H 4.194363 4.776274 4.296246 4.955347 2.475364 42 H 2.491822 7.491431 8.824395 10.690027 8.997270 43 H 3.227438 6.971399 8.518714 10.596899 9.608718 41 42 43 41 H 0.000000 42 H 6.657300 0.000000 43 H 7.234684 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258409 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8521753682 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8180279788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1701 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1768 1275. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001339 -0.000000253 -0.000000130 2 9 -0.000000246 -0.000001668 0.000000012 3 9 -0.000001201 0.000001141 0.000000131 4 8 0.000001093 0.000000632 -0.000000150 5 1 0.000001220 0.000000792 -0.000000073 6 7 0.000000085 0.000001987 0.000000018 7 7 0.000000744 0.000001482 -0.000000062 8 7 0.000000304 0.000001722 -0.000000026 9 7 0.000000022 -0.000000126 -0.000000046 10 7 -0.000001004 -0.000001966 0.000000059 11 6 0.000000707 0.000001667 -0.000000092 12 6 -0.000000175 0.000002108 -0.000000037 13 6 0.000000285 0.000001704 -0.000000017 14 6 0.000000354 0.000000849 -0.000000016 15 6 -0.000000223 0.000000334 0.000000018 16 6 0.000000040 -0.000000499 0.000000019 17 6 -0.000000492 -0.000000981 0.000000061 18 6 -0.000001265 -0.000000903 0.000000087 19 6 -0.000001422 -0.000000153 0.000000140 20 6 -0.000001089 0.000000415 0.000000083 21 6 0.000000032 0.000000571 -0.000000025 22 6 0.000000392 0.000000079 -0.000000004 23 6 0.000001204 -0.000000732 -0.000000084 24 6 0.000000485 -0.000000593 -0.000000041 25 6 0.000000177 -0.000000882 -0.000000014 26 6 0.000000620 -0.000001228 -0.000000060 27 6 0.000000317 -0.000001615 -0.000000059 28 6 -0.000000424 -0.000001447 -0.000000001 29 6 -0.000000852 -0.000001042 0.000000004 30 6 -0.000000572 -0.000000793 0.000000065 31 6 -0.000000800 -0.000001660 0.000000224 32 1 0.000001030 0.000001458 -0.000000090 33 1 -0.000000700 0.000002364 0.000000059 34 1 0.000000600 -0.000000614 -0.000000035 35 1 -0.000001656 -0.000001336 0.000000141 36 1 -0.000000405 0.000000892 0.000000032 37 1 0.000001645 -0.000001052 -0.000000146 38 1 0.000001234 -0.000001273 -0.000000106 39 1 0.000000686 -0.000001777 -0.000000048 40 1 -0.000001504 -0.000001013 0.000000147 41 1 -0.000000955 -0.000000536 0.000000103 42 1 -0.000000295 0.000001910 0.000000023 43 1 0.000000665 0.000002038 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000030 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -5.82D-11 DEPred=-1.92D-12 R= 3.03D+01 Trust test= 3.03D+01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.60673285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 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2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000012 0.000004 NO Predicted change in Energy=-7.007432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726244 5.241568 7.313085 2 9 0 -1.081849 8.017149 3.886794 3 9 0 3.941653 9.708349 4.064338 4 8 0 3.113919 5.632917 4.849591 5 1 0 3.282488 5.418427 3.910396 6 7 0 5.207452 7.486122 0.927573 7 7 0 4.350355 6.048723 2.434534 8 7 0 4.957707 7.084156 3.062225 9 7 0 2.066872 7.504842 8.473773 10 7 0 -0.539456 9.410684 15.374400 11 6 0 4.524227 6.338791 1.157630 12 6 0 5.457663 7.928356 2.149271 13 6 0 4.960711 7.154530 4.513458 14 6 0 3.562373 6.916847 5.053818 15 6 0 2.449999 8.030569 4.955215 16 6 0 1.092098 7.559600 4.616734 17 6 0 0.152595 8.435549 4.211225 18 6 0 0.395048 9.854173 4.354191 19 6 0 1.684720 10.264431 4.333308 20 6 0 2.693048 9.394711 4.472177 21 6 0 3.118946 7.538280 6.306811 22 6 0 2.337675 6.872036 7.368988 23 6 0 1.066148 5.465780 8.879137 24 6 0 1.345597 6.720382 9.345931 25 6 0 0.942365 7.281874 10.649967 26 6 0 0.409074 6.470533 11.659440 27 6 0 0.024217 7.012894 12.874887 28 6 0 0.175049 8.386306 13.099528 29 6 0 0.713356 9.206739 12.102139 30 6 0 1.092604 8.653099 10.889407 31 6 0 -0.220013 8.952808 14.357645 32 1 0 4.145235 5.699428 0.373730 33 1 0 5.983093 8.833405 2.414299 34 1 0 0.855995 6.507963 4.712367 35 1 0 -0.443598 10.491696 4.629281 36 1 0 3.764651 8.310647 6.711805 37 1 0 0.507932 4.673845 9.356466 38 1 0 0.300602 5.402589 11.506620 39 1 0 -0.386399 6.377476 13.651112 40 1 0 0.830827 10.269903 12.278321 41 1 0 1.509845 9.282254 10.112470 42 1 0 5.360175 8.120811 4.807220 43 1 0 5.603754 6.364756 4.909695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227687 0.000000 3 F 5.951011 5.303513 0.000000 4 O 2.854400 4.920977 4.232129 0.000000 5 H 3.745860 5.079504 4.342998 0.978013 0.000000 6 N 7.611281 6.970960 4.047200 4.816583 4.108294 7 N 5.598010 5.957567 4.026929 2.744844 1.927636 8 N 5.648654 6.166573 2.987137 2.949631 2.510060 9 N 2.566249 5.587243 5.273838 4.211307 5.162874 10 N 9.354129 11.584525 12.169078 11.763940 12.726696 11 C 6.849981 6.457036 4.488013 4.014699 3.157009 12 C 6.914281 6.766985 3.022274 4.248988 3.759347 13 C 4.686055 6.135907 2.786069 2.416388 2.488808 14 C 3.358902 4.913391 2.985868 1.375245 1.905522 15 C 3.723157 3.689940 2.415293 2.490117 2.933935 16 C 3.611886 2.338421 3.611402 2.802515 3.143461 17 C 4.722226 1.343193 3.999819 4.126948 4.357724 18 C 5.639437 2.402986 3.561416 5.045462 5.311319 19 C 5.840372 3.592151 2.339939 4.874431 5.120105 20 C 5.123872 4.060813 1.350450 3.804033 4.058802 21 C 2.868291 4.871599 3.227187 2.398734 3.203643 22 C 1.742239 5.012993 4.640919 2.912959 3.868787 23 C 1.714210 6.003904 7.032084 4.523112 5.440845 24 C 2.542488 6.113614 6.600203 4.952435 5.915376 25 C 3.988996 7.097787 7.632432 6.409295 7.373630 26 C 4.704900 8.064050 8.980431 7.375081 8.331333 27 C 6.080143 9.111407 10.011871 8.709534 9.670613 28 C 6.765981 9.305404 9.877741 9.180390 10.144192 29 C 6.299489 8.492925 8.676391 8.434119 9.383838 30 C 4.982982 7.359977 7.470756 7.048871 7.997830 31 C 8.196770 10.547840 11.128453 10.608481 11.571706 32 H 7.363138 6.710876 5.452841 4.593623 3.651205 33 H 7.417558 7.262777 2.766882 4.940236 4.603656 34 H 3.020732 2.591227 4.492627 2.425440 2.778150 35 H 6.282902 2.661208 4.490347 6.025960 6.335501 36 H 3.733080 5.617418 2.998997 3.325888 4.055282 37 H 2.445813 6.604726 8.071140 5.293667 6.157292 38 H 4.432169 8.173668 9.337258 7.230756 8.160547 39 H 6.776734 9.925426 11.033267 9.501229 10.452849 40 H 7.123166 8.896682 8.801256 9.049872 9.978459 41 H 4.920420 6.861225 6.532622 6.602167 7.519119 42 H 5.270186 6.508273 2.254852 3.352176 3.524764 43 H 4.698183 6.962329 3.828424 2.595858 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618684 6.149695 0.000000 10 N 15.666579 14.235630 13.682880 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805397 15.401103 12 C 1.323149 2.200119 1.340192 7.188612 14.596807 13 C 3.609627 2.432543 1.452941 4.917430 12.381524 14 C 4.478421 2.869704 2.437497 3.778671 11.382383 15 C 4.911402 3.727318 3.281419 3.578187 10.927076 16 C 5.527336 4.202498 4.193504 3.978685 11.037022 17 C 6.102078 5.145363 5.122066 4.764451 11.227035 18 C 6.364637 5.814721 5.491815 5.028450 11.068649 19 C 5.632732 5.336960 4.737324 4.990473 11.295201 20 C 4.746489 4.253738 3.529208 4.469504 11.371359 21 C 5.770683 4.327779 3.756941 2.409087 9.955450 22 C 7.078456 5.392361 5.045569 1.301664 8.877458 23 C 9.190187 7.256634 7.183302 2.307281 7.767154 24 C 9.293494 7.566181 7.257039 1.377053 6.865391 25 C 10.618739 8.979331 8.586960 2.459685 5.389611 26 C 11.799526 10.040443 9.745701 3.737186 4.831680 27 C 13.031814 11.342225 10.983294 4.876911 3.509230 28 C 13.201965 11.689293 11.194501 5.074799 2.595171 29 C 12.166690 10.801084 10.209795 4.230071 3.509819 30 C 10.841215 9.427650 8.869350 2.846573 4.832466 31 C 14.559374 13.095134 12.565315 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555104 16.147441 33 H 2.151080 3.228111 2.128638 7.336150 14.520370 34 H 5.849499 4.196424 4.458588 4.075312 11.137865 35 H 7.393948 6.894846 6.575795 5.477580 10.799786 36 H 6.018210 4.873847 4.030768 2.576103 9.735296 37 H 10.051897 8.035400 8.076358 3.350222 7.729825 38 H 11.846287 9.955939 9.788978 4.091129 5.632961 39 H 13.943052 12.180169 11.882061 5.839035 3.491920 40 H 12.479734 11.274111 10.588510 4.862916 3.493084 41 H 10.062838 8.801984 8.150174 2.480887 5.648366 42 H 3.934185 3.308009 2.069213 4.966777 12.171061 43 H 4.155937 2.792365 2.085200 5.148979 12.511066 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054577 3.612709 1.517837 0.000000 15 C 4.646094 4.114585 2.695602 1.577173 0.000000 16 C 5.023474 5.028172 3.891132 2.589678 1.476575 17 C 5.729922 5.714249 4.985010 3.826618 2.448590 18 C 6.294921 5.848120 5.306479 4.375992 2.812398 19 C 5.792959 4.945943 4.520625 3.905257 2.441835 20 C 4.866013 3.897330 3.187854 2.689580 1.467407 21 C 5.470618 4.786115 2.599130 1.467241 1.586395 22 C 6.606537 6.172161 3.887694 2.619524 2.679760 23 C 8.505418 8.404806 6.089223 4.792682 4.887775 24 C 8.791904 8.376168 6.050646 4.834762 4.713245 25 C 10.189386 9.647159 7.336215 6.189876 5.938324 26 C 11.280064 10.865394 8.500017 7.333262 7.179534 27 C 12.569751 12.058161 9.710949 8.584690 8.345136 28 C 12.873096 12.166505 9.906585 8.852498 8.463556 29 C 11.938599 11.099653 8.935305 7.939731 7.448344 30 C 10.575421 9.796374 7.606621 6.570268 6.119207 31 C 14.268192 13.502958 11.268616 10.247574 9.817595 32 H 1.080240 3.137377 4.463146 4.870838 5.412767 33 H 3.151286 1.079551 2.875823 4.062037 4.425332 34 H 5.110842 5.455485 4.160084 2.758307 2.217690 35 H 7.346990 6.895363 6.352688 5.385869 3.812648 36 H 5.942561 4.881511 2.756791 2.175434 2.211868 37 H 9.280280 9.329273 7.031057 5.733538 5.866023 38 H 11.216822 10.978832 8.584301 7.387204 7.378827 39 H 13.423965 12.994253 10.615654 9.476137 9.294971 40 H 12.359798 11.379284 9.330305 8.420081 7.827146 41 H 9.896446 8.990597 6.912642 5.949620 5.389609 42 H 4.146554 2.666689 1.086079 2.177712 2.915334 43 H 3.904362 3.175866 1.092818 2.119625 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741097 4.073782 3.658362 2.644543 22 C 3.098242 4.146156 4.664326 4.598918 3.857679 23 C 4.748982 5.607451 6.339046 6.638843 6.124100 24 C 4.809766 5.543487 5.970063 6.148306 5.720239 25 C 6.041477 6.588786 6.822981 7.024736 6.759738 26 C 7.159070 7.707332 8.050830 8.348242 8.088516 27 C 8.344840 8.780631 8.989585 9.289152 9.132428 28 C 8.572176 8.888468 8.870397 9.091374 9.043693 29 C 7.673838 7.948315 7.781464 7.900443 7.884848 30 C 6.367272 6.747522 6.681183 6.777125 6.655242 31 C 9.927134 10.166426 10.062795 10.287647 10.315215 32 H 5.548421 6.176884 6.868033 6.524694 5.706245 33 H 5.513179 6.114077 6.002616 4.920004 3.921011 34 H 1.082049 2.112227 3.396746 3.865426 3.430127 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477920 4.394934 4.392612 3.714920 2.709143 37 H 5.579775 6.383588 7.202173 7.607338 7.135656 38 H 7.262898 7.902123 8.425127 8.775517 8.434703 39 H 9.230566 9.676654 9.956446 10.306281 10.140983 40 H 8.131046 8.300777 7.946985 7.990770 8.072776 41 H 5.774527 6.114224 5.893016 5.864637 5.764158 42 H 4.309029 5.251015 5.278472 4.281200 2.974667 43 H 4.676379 5.872919 6.294064 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539559 1.475933 0.000000 26 C 6.093777 4.721089 3.028425 2.508351 1.400610 27 C 7.279629 5.973848 4.409672 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950453 3.765420 2.422057 30 C 5.133134 4.137117 3.768406 2.486306 1.400057 31 C 8.829805 7.727400 6.620244 5.705448 4.229660 32 H 6.295721 7.319557 9.048608 9.454137 10.879501 33 H 5.003233 6.456391 8.792689 8.603415 9.779694 34 H 2.953769 3.063586 4.300265 4.664198 5.988446 35 H 4.922244 5.323853 6.752810 6.298477 6.962220 36 H 1.085130 2.130200 4.480236 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288263 4.840345 2.737467 2.738097 2.162736 39 H 8.220320 6.865148 5.070782 4.653169 3.404471 40 H 6.953861 6.157731 5.889773 4.632818 3.404746 41 H 4.484829 3.744483 4.035277 2.679132 2.147664 42 H 2.758845 4.154227 6.486013 6.219159 7.372825 43 H 3.082753 4.119797 6.095448 6.159428 7.451199 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913049 13.228262 13.598810 12.713560 11.341172 33 H 11.051040 12.175647 12.169938 11.034662 9.786565 34 H 6.961534 8.220313 8.621852 7.868448 6.543196 35 H 8.143705 8.961637 8.749885 7.670285 6.702950 36 H 6.254999 7.325203 7.327617 6.258521 4.970862 37 H 2.922592 4.252578 5.282394 5.303588 4.304208 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613346 9.735871 9.783578 8.717111 7.449060 43 H 8.517919 9.746569 10.031494 9.150088 7.832237 31 32 33 34 35 31 C 0.000000 32 H 15.006324 0.000000 33 H 13.458688 4.166948 0.000000 34 H 10.008319 5.504235 6.080784 0.000000 35 H 9.851864 7.882444 6.997030 4.191178 0.000000 36 H 8.645738 6.865457 4.864496 3.963294 5.177184 37 H 6.622025 9.745324 9.771030 5.005277 7.556393 38 H 4.582951 11.781789 11.257509 6.905953 8.587819 39 H 2.675670 14.045794 13.147927 9.025615 9.915821 40 H 2.676301 13.175501 11.220887 8.449644 7.757652 41 H 4.595917 10.706306 8.914777 6.106171 5.945087 42 H 11.092400 5.195672 2.573303 4.785177 6.271885 43 H 11.396404 4.810916 3.530599 4.754015 7.326714 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591410 2.279740 0.000000 39 H 8.313985 4.705971 2.453817 0.000000 40 H 6.590304 6.321183 4.956552 4.303159 0.000000 41 H 4.194365 4.776276 4.296246 4.955347 2.475364 42 H 2.491823 7.491428 8.824397 10.690031 8.997274 43 H 3.227444 6.971396 8.518721 10.596908 9.608728 41 42 43 41 H 0.000000 42 H 6.657302 0.000000 43 H 7.234691 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258414 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8524855898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8183381906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000019 -0.000010 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001259 -0.000000295 -0.000000106 2 9 -0.000000237 -0.000001671 0.000000051 3 9 -0.000001212 0.000001129 0.000000058 4 8 0.000001093 0.000000663 -0.000000017 5 1 0.000001209 0.000000745 -0.000000185 6 7 -0.000000060 0.000002103 -0.000000057 7 7 0.000001237 0.000001318 -0.000000127 8 7 0.000000187 0.000001876 -0.000000048 9 7 0.000000106 -0.000000158 0.000000065 10 7 -0.000001019 -0.000001917 0.000000193 11 6 0.000000662 0.000001523 -0.000000013 12 6 -0.000000282 0.000002113 0.000000114 13 6 0.000000149 0.000001690 -0.000000037 14 6 0.000000332 0.000000934 -0.000000091 15 6 -0.000000211 0.000000157 0.000000028 16 6 -0.000000067 -0.000000445 -0.000000069 17 6 -0.000000454 -0.000001021 0.000000010 18 6 -0.000001299 -0.000000762 0.000000174 19 6 -0.000001621 -0.000000167 0.000000176 20 6 -0.000000897 0.000000504 0.000000093 21 6 0.000000036 0.000000555 0.000000044 22 6 0.000000430 0.000000090 -0.000000081 23 6 0.000001174 -0.000000678 -0.000000170 24 6 0.000000504 -0.000000597 -0.000000030 25 6 0.000000184 -0.000000860 -0.000000024 26 6 0.000000641 -0.000001225 -0.000000052 27 6 0.000000364 -0.000001297 0.000000054 28 6 -0.000000466 -0.000001409 0.000000132 29 6 -0.000000998 -0.000001159 0.000000239 30 6 -0.000000618 -0.000000832 0.000000056 31 6 -0.000000665 -0.000001869 -0.000000250 32 1 0.000001128 0.000001409 -0.000000114 33 1 -0.000000747 0.000002418 0.000000061 34 1 0.000000620 -0.000000648 -0.000000107 35 1 -0.000001588 -0.000001364 0.000000226 36 1 -0.000000399 0.000000929 0.000000038 37 1 0.000001617 -0.000001056 -0.000000160 38 1 0.000001245 -0.000001302 -0.000000108 39 1 0.000000722 -0.000001783 -0.000000076 40 1 -0.000001506 -0.000001046 0.000000116 41 1 -0.000000958 -0.000000519 0.000000053 42 1 -0.000000314 0.000001889 0.000000015 43 1 0.000000720 0.000002033 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000097 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= 7.46D-11 DEPred=-7.01D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.99013945D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21077 0.78923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 0.00000 2.06513 R21 2.98043 0.00000 -0.00000 0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 -0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 -0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 0.00000 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0.00899 -0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D94 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 -0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D105 0.00337 -0.00000 -0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.602558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726233 5.241571 7.313079 2 9 0 -1.081853 8.017159 3.886800 3 9 0 3.941650 9.708352 4.064332 4 8 0 3.113918 5.632918 4.849588 5 1 0 3.282494 5.418424 3.910395 6 7 0 5.207451 7.486116 0.927573 7 7 0 4.350376 6.048708 2.434538 8 7 0 4.957711 7.084152 3.062226 9 7 0 2.066871 7.504842 8.473771 10 7 0 -0.539448 9.410682 15.374403 11 6 0 4.524244 6.338775 1.157633 12 6 0 5.457655 7.928357 2.149270 13 6 0 4.960710 7.154531 4.513458 14 6 0 3.562372 6.916849 5.053816 15 6 0 2.449998 8.030570 4.955212 16 6 0 1.092097 7.559604 4.616731 17 6 0 0.152593 8.435556 4.211230 18 6 0 0.395047 9.854179 4.354204 19 6 0 1.684719 10.264434 4.333317 20 6 0 2.693048 9.394714 4.472178 21 6 0 3.118943 7.538280 6.306809 22 6 0 2.337671 6.872037 7.368984 23 6 0 1.066139 5.465782 8.879131 24 6 0 1.345593 6.720383 9.345927 25 6 0 0.942363 7.281874 10.649964 26 6 0 0.409079 6.470531 11.659440 27 6 0 0.024224 7.012892 12.874888 28 6 0 0.175052 8.386304 13.099528 29 6 0 0.713352 9.206739 12.102137 30 6 0 1.092598 8.653099 10.889403 31 6 0 -0.220007 8.952806 14.357646 32 1 0 4.145263 5.699404 0.373734 33 1 0 5.983071 8.833415 2.414295 34 1 0 0.855994 6.507966 4.712357 35 1 0 -0.443597 10.491701 4.629302 36 1 0 3.764649 8.310647 6.711804 37 1 0 0.507919 4.673849 9.356459 38 1 0 0.300611 5.402587 11.506621 39 1 0 -0.386387 6.377473 13.651115 40 1 0 0.830821 10.269903 12.278318 41 1 0 1.509835 9.282256 10.112465 42 1 0 5.360172 8.120815 4.807218 43 1 0 5.603754 6.364760 4.909700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227678 0.000000 3 F 5.951013 5.303511 0.000000 4 O 2.854401 4.920981 4.232131 0.000000 5 H 3.745862 5.079518 4.343001 0.978013 0.000000 6 N 7.611277 6.970966 4.047202 4.816578 4.108288 7 N 5.598014 5.957598 4.026944 2.744845 1.927636 8 N 5.648655 6.166583 2.987142 2.949630 2.510058 9 N 2.566249 5.587239 5.273842 4.211307 5.162875 10 N 9.354129 11.584521 12.169081 11.763941 12.726698 11 C 6.849981 6.457062 4.488024 4.014697 3.157006 12 C 6.914278 6.766982 3.022269 4.248984 3.759341 13 C 4.686057 6.135910 2.786072 2.416388 2.488807 14 C 3.358903 4.913393 2.985870 1.375245 1.905523 15 C 3.723155 3.689940 2.415294 2.490117 2.933939 16 C 3.611882 2.338421 3.611401 2.802517 3.143470 17 C 4.722218 1.343193 3.999818 4.126951 4.357736 18 C 5.639428 2.402986 3.561416 5.045464 5.311331 19 C 5.840365 3.592151 2.339940 4.874432 5.120114 20 C 5.123870 4.060812 1.350450 3.804035 4.058809 21 C 2.868291 4.871597 3.227191 2.398734 3.203645 22 C 1.742240 5.012989 4.640922 2.912959 3.868788 23 C 1.714210 6.003895 7.032087 4.523113 5.440847 24 C 2.542488 6.113607 6.600206 4.952436 5.915378 25 C 3.988996 7.097780 7.632435 6.409295 7.373632 26 C 4.704901 8.064047 8.980434 7.375081 8.331335 27 C 6.080143 9.111405 10.011875 8.709534 9.670615 28 C 6.765981 9.305398 9.877744 9.180391 10.144194 29 C 6.299489 8.492916 8.676395 8.434120 9.383840 30 C 4.982982 7.359967 7.470760 7.048872 7.997832 31 C 8.196770 10.547835 11.128457 10.608481 11.571708 32 H 7.363139 6.710913 5.452855 4.593622 3.651204 33 H 7.417553 7.262761 2.766864 4.940230 4.603650 34 H 3.020732 2.591227 4.492625 2.425440 2.778156 35 H 6.282888 2.661210 4.490347 6.025961 6.335512 36 H 3.733081 5.617415 2.999003 3.325888 4.055282 37 H 2.445813 6.604715 8.071142 5.293669 6.157294 38 H 4.432169 8.173669 9.337261 7.230757 8.160548 39 H 6.776735 9.925426 11.033271 9.501230 10.452851 40 H 7.123165 8.896671 8.801259 9.049872 9.978461 41 H 4.920419 6.861211 6.532625 6.602168 7.519122 42 H 5.270189 6.508271 2.254852 3.352176 3.524762 43 H 4.698186 6.962333 3.828426 2.595861 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618690 6.149695 0.000000 10 N 15.666579 14.235636 13.682879 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401108 12 C 1.323149 2.200119 1.340192 7.188608 14.596803 13 C 3.609627 2.432542 1.452941 4.917428 12.381521 14 C 4.478418 2.869710 2.437497 3.778671 11.382383 15 C 4.911400 3.727333 3.281421 3.578189 10.927077 16 C 5.527335 4.202518 4.193509 3.978686 11.037025 17 C 6.102084 5.145392 5.122076 4.764446 11.227030 18 C 6.364649 5.814753 5.491826 5.028440 11.068638 19 C 5.632742 5.336988 4.737335 4.990466 11.295193 20 C 4.746493 4.253759 3.529215 4.469503 11.371358 21 C 5.770682 4.327786 3.756942 2.409087 9.955449 22 C 7.078454 5.392366 5.045569 1.301664 8.877457 23 C 9.190184 7.256638 7.183302 2.307281 7.767154 24 C 9.293492 7.566186 7.257040 1.377053 6.865391 25 C 10.618737 8.979336 8.586960 2.459685 5.389611 26 C 11.799523 10.040446 9.745700 3.737186 4.831680 27 C 13.031812 11.342229 10.983292 4.876910 3.509230 28 C 13.201964 11.689298 11.194501 5.074799 2.595171 29 C 12.166690 10.801091 10.209796 4.230071 3.509818 30 C 10.841214 9.427657 8.869351 2.846573 4.832466 31 C 14.559373 13.095140 12.565315 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147450 33 H 2.151080 3.228111 2.128638 7.336142 14.520360 34 H 5.849491 4.196437 4.458588 4.075318 11.137873 35 H 7.393962 6.894878 6.575807 5.477565 10.799768 36 H 6.018210 4.873853 4.030770 2.576102 9.735293 37 H 10.051894 8.035403 8.076359 3.350222 7.729825 38 H 11.846284 9.955941 9.788976 4.091128 5.632961 39 H 13.943049 12.180172 11.882059 5.839034 3.491920 40 H 12.479735 11.274119 10.588512 4.862917 3.493084 41 H 10.062839 8.801992 8.150176 2.480889 5.648366 42 H 3.934185 3.308009 2.069213 4.966776 12.171058 43 H 4.155939 2.792359 2.085199 5.148974 12.511058 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612704 1.517837 0.000000 15 C 4.646103 4.114578 2.695601 1.577173 0.000000 16 C 5.023487 5.028165 3.891133 2.589679 1.476576 17 C 5.729946 5.714246 4.985013 3.826619 2.448590 18 C 6.294950 5.848121 5.306481 4.375993 2.812398 19 C 5.792985 4.945944 4.520626 3.905256 2.441834 20 C 4.866031 3.897327 3.187854 2.689581 1.467407 21 C 5.470621 4.786111 2.599130 1.467242 1.586395 22 C 6.606539 6.172158 3.887694 2.619524 2.679760 23 C 8.505419 8.404803 6.089224 4.792683 4.887775 24 C 8.791906 8.376164 6.050646 4.834763 4.713245 25 C 10.189390 9.647155 7.336214 6.189876 5.938326 26 C 11.280066 10.865390 8.500014 7.333261 7.179536 27 C 12.569753 12.058156 9.710946 8.584689 8.345138 28 C 12.873100 12.166501 9.906582 8.852498 8.463557 29 C 11.938605 11.099649 8.935303 7.939731 7.448345 30 C 10.575426 9.796371 7.606620 6.570268 6.119207 31 C 14.268196 13.502954 11.268613 10.247574 9.817597 32 H 1.080240 3.137377 4.463145 4.870842 5.412781 33 H 3.151287 1.079551 2.875823 4.062029 4.425316 34 H 5.110847 5.455475 4.160084 2.758307 2.217691 35 H 7.347021 6.895365 6.352688 5.385867 3.812646 36 H 5.942565 4.881509 2.756789 2.175434 2.211868 37 H 9.280280 9.329270 7.031059 5.733539 5.866022 38 H 11.216822 10.978827 8.584297 7.387203 7.378829 39 H 13.423967 12.994248 10.615650 9.476137 9.294973 40 H 12.359805 11.379281 9.330304 8.420082 7.827147 41 H 9.896452 8.990595 6.912642 5.949621 5.389608 42 H 4.146554 2.666689 1.086079 2.177712 2.915332 43 H 3.904360 3.175870 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741095 4.073777 3.658358 2.644542 22 C 3.098242 4.146151 4.664318 4.598911 3.857678 23 C 4.748980 5.607443 6.339034 6.638835 6.124097 24 C 4.809766 5.543481 5.970051 6.148298 5.720237 25 C 6.041478 6.588780 6.822969 7.024727 6.759736 26 C 7.159073 7.707330 8.050822 8.348235 8.088516 27 C 8.344843 8.780628 8.989576 9.289145 9.132428 28 C 8.572178 8.888463 8.870386 9.091365 9.043691 29 C 7.673838 7.948307 7.781449 7.900432 7.884846 30 C 6.367271 6.747513 6.681167 6.777114 6.655239 31 C 9.927137 10.166422 10.062783 10.287639 10.315214 32 H 5.548441 6.176918 6.868072 6.524728 5.706268 33 H 5.513162 6.114061 6.002601 4.919989 3.920994 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394931 4.392605 3.714914 2.709143 37 H 5.579772 6.383578 7.202160 7.607329 7.135653 38 H 7.262903 7.902123 8.425121 8.775512 8.434703 39 H 9.230570 9.676654 9.956439 10.306275 10.140983 40 H 8.131045 8.300767 7.946968 7.990758 8.072773 41 H 5.774524 6.114211 5.892997 5.864623 5.764154 42 H 4.309027 5.251014 5.278470 4.281196 2.974664 43 H 4.676381 5.872922 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721089 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409672 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950453 3.765420 2.422057 30 C 5.133134 4.137117 3.768406 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295727 7.319562 9.048611 9.454142 10.879507 33 H 5.003226 6.456384 8.792683 8.603408 9.779686 34 H 2.953771 3.063590 4.300269 4.664204 5.988453 35 H 4.922237 5.323841 6.752792 6.298460 6.962202 36 H 1.085130 2.130200 4.480236 3.913998 4.953057 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288261 4.840345 2.737468 2.738096 2.162736 39 H 8.220319 6.865147 5.070783 4.653169 3.404471 40 H 6.953861 6.157731 5.889773 4.632817 3.404746 41 H 4.484830 3.744483 4.035276 2.679132 2.147664 42 H 2.758845 4.154227 6.486015 6.219159 7.372824 43 H 3.082750 4.119795 6.095449 6.159426 7.451195 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913054 13.228268 13.598817 12.713569 11.341180 33 H 11.051032 12.175639 12.169930 11.034653 9.786557 34 H 6.961543 8.220323 8.621860 7.868454 6.543200 35 H 8.143691 8.961622 8.749866 7.670262 6.702926 36 H 6.254996 7.325200 7.327615 6.258520 4.970861 37 H 2.922594 4.252579 5.282394 5.303587 4.304207 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613344 9.735869 9.783576 8.717110 7.449059 43 H 8.517912 9.746562 10.031487 9.150083 7.832233 31 32 33 34 35 31 C 0.000000 32 H 15.006332 0.000000 33 H 13.458680 4.166948 0.000000 34 H 10.008327 5.504245 6.080767 0.000000 35 H 9.851846 7.882487 6.997016 4.191178 0.000000 36 H 8.645736 6.865463 4.864490 3.963296 5.177175 37 H 6.622025 9.745326 9.771024 5.005279 7.556374 38 H 4.582951 11.781792 11.257501 6.905964 8.587808 39 H 2.675670 14.045799 13.147918 9.025626 9.915808 40 H 2.676301 13.175511 11.220879 8.449649 7.757627 41 H 4.595917 10.706315 8.914769 6.106173 5.945059 42 H 11.092397 5.195673 2.573302 4.785175 6.271881 43 H 11.396397 4.810912 3.530607 4.754017 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591407 2.279744 0.000000 39 H 8.313982 4.705973 2.453818 0.000000 40 H 6.590304 6.321182 4.956552 4.303159 0.000000 41 H 4.194366 4.776274 4.296246 4.955347 2.475364 42 H 2.491822 7.491430 8.824394 10.690027 8.997274 43 H 3.227439 6.971398 8.518714 10.596900 9.608724 41 42 43 41 H 0.000000 42 H 6.657303 0.000000 43 H 7.234689 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258410 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8522678118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181204191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000017 0.000010 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3428. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3428. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1911 68. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001344 -0.000000277 -0.000000106 2 9 -0.000000250 -0.000001675 0.000000028 3 9 -0.000001186 0.000001146 0.000000119 4 8 0.000001097 0.000000639 -0.000000094 5 1 0.000001203 0.000000782 -0.000000128 6 7 0.000000091 0.000001975 -0.000000037 7 7 0.000000717 0.000001553 -0.000000073 8 7 0.000000307 0.000001727 -0.000000027 9 7 0.000000014 -0.000000125 -0.000000011 10 7 -0.000001018 -0.000001961 0.000000073 11 6 0.000000660 0.000001661 -0.000000071 12 6 -0.000000116 0.000002043 0.000000030 13 6 0.000000232 0.000001696 -0.000000009 14 6 0.000000402 0.000000902 -0.000000027 15 6 -0.000000239 0.000000260 0.000000032 16 6 0.000000002 -0.000000493 0.000000024 17 6 -0.000000464 -0.000000946 0.000000041 18 6 -0.000001248 -0.000000887 0.000000110 19 6 -0.000001550 -0.000000124 0.000000114 20 6 -0.000001015 0.000000411 0.000000095 21 6 0.000000016 0.000000555 -0.000000021 22 6 0.000000408 0.000000075 -0.000000041 23 6 0.000001214 -0.000000717 -0.000000096 24 6 0.000000481 -0.000000583 -0.000000039 25 6 0.000000183 -0.000000875 -0.000000012 26 6 0.000000637 -0.000001218 -0.000000070 27 6 0.000000314 -0.000001530 -0.000000041 28 6 -0.000000436 -0.000001448 0.000000010 29 6 -0.000000881 -0.000001070 0.000000074 30 6 -0.000000581 -0.000000827 0.000000056 31 6 -0.000000767 -0.000001691 0.000000142 32 1 0.000001022 0.000001469 -0.000000100 33 1 -0.000000660 0.000002358 0.000000060 34 1 0.000000599 -0.000000626 -0.000000037 35 1 -0.000001631 -0.000001344 0.000000122 36 1 -0.000000406 0.000000912 0.000000032 37 1 0.000001645 -0.000001061 -0.000000145 38 1 0.000001221 -0.000001282 -0.000000113 39 1 0.000000672 -0.000001776 -0.000000059 40 1 -0.000001492 -0.000001023 0.000000148 41 1 -0.000000933 -0.000000532 0.000000096 42 1 -0.000000302 0.000001895 0.000000021 43 1 0.000000690 0.000002032 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000049 Search for a local minimum. Step number 202 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -5.23D-11 DEPred=-3.60D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.68437539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65222 0.34778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 -0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 -0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.696300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726237 5.241570 7.313080 2 9 0 -1.081855 8.017155 3.886805 3 9 0 3.941647 9.708350 4.064327 4 8 0 3.113919 5.632917 4.849588 5 1 0 3.282492 5.418425 3.910394 6 7 0 5.207457 7.486117 0.927572 7 7 0 4.350368 6.048715 2.434536 8 7 0 4.957710 7.084154 3.062225 9 7 0 2.066872 7.504841 8.473771 10 7 0 -0.539452 9.410684 15.374400 11 6 0 4.524241 6.338781 1.157631 12 6 0 5.457662 7.928355 2.149270 13 6 0 4.960710 7.154532 4.513458 14 6 0 3.562372 6.916848 5.053815 15 6 0 2.449998 8.030569 4.955212 16 6 0 1.092096 7.559602 4.616733 17 6 0 0.152591 8.435553 4.211233 18 6 0 0.395045 9.854176 4.354208 19 6 0 1.684717 10.264432 4.333319 20 6 0 2.693046 9.394713 4.472177 21 6 0 3.118944 7.538280 6.306809 22 6 0 2.337673 6.872036 7.368985 23 6 0 1.066142 5.465781 8.879132 24 6 0 1.345595 6.720383 9.345928 25 6 0 0.942364 7.281874 10.649964 26 6 0 0.409076 6.470532 11.659438 27 6 0 0.024220 7.012894 12.874887 28 6 0 0.175051 8.386306 13.099527 29 6 0 0.713355 9.206740 12.102137 30 6 0 1.092602 8.653099 10.889404 31 6 0 -0.220010 8.952808 14.357644 32 1 0 4.145255 5.699413 0.373732 33 1 0 5.983086 8.833409 2.414297 34 1 0 0.855994 6.507964 4.712359 35 1 0 -0.443599 10.491698 4.629308 36 1 0 3.764649 8.310647 6.711803 37 1 0 0.507923 4.673848 9.356461 38 1 0 0.300605 5.402589 11.506619 39 1 0 -0.386394 6.377476 13.651112 40 1 0 0.830825 10.269903 12.278318 41 1 0 1.509842 9.282255 10.112466 42 1 0 5.360172 8.120815 4.807218 43 1 0 5.603755 6.364760 4.909698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227678 0.000000 3 F 5.951014 5.303510 0.000000 4 O 2.854401 4.920981 4.232130 0.000000 5 H 3.745862 5.079515 4.342999 0.978013 0.000000 6 N 7.611280 6.970975 4.047200 4.816581 4.108292 7 N 5.598013 5.957591 4.026935 2.744845 1.927637 8 N 5.648655 6.166585 2.987139 2.949631 2.510060 9 N 2.566249 5.587236 5.273844 4.211307 5.162875 10 N 9.354129 11.584514 12.169084 11.763940 12.726697 11 C 6.849982 6.457061 4.488017 4.014698 3.157008 12 C 6.914281 6.766993 3.022272 4.248986 3.759345 13 C 4.686056 6.135911 2.786072 2.416388 2.488809 14 C 3.358903 4.913393 2.985870 1.375245 1.905523 15 C 3.723155 3.689940 2.415294 2.490116 2.933937 16 C 3.611883 2.338421 3.611401 2.802517 3.143467 17 C 4.722218 1.343193 3.999817 4.126951 4.357734 18 C 5.639427 2.402986 3.561416 5.045464 5.311328 19 C 5.840364 3.592150 2.339940 4.874432 5.120111 20 C 5.123870 4.060813 1.350450 3.804034 4.058806 21 C 2.868291 4.871596 3.227193 2.398734 3.203644 22 C 1.742240 5.012987 4.640924 2.912959 3.868788 23 C 1.714210 6.003893 7.032089 4.523113 5.440846 24 C 2.542488 6.113604 6.600208 4.952436 5.915377 25 C 3.988996 7.097776 7.632438 6.409295 7.373632 26 C 4.704901 8.064040 8.980437 7.375082 8.331334 27 C 6.080143 9.111397 10.011877 8.709534 9.670615 28 C 6.765981 9.305392 9.877747 9.180391 10.144193 29 C 6.299489 8.492912 8.676397 8.434119 9.383839 30 C 4.982982 7.359964 7.470762 7.048871 7.997831 31 C 8.196770 10.547828 11.128459 10.608481 11.571707 32 H 7.363140 6.710909 5.452846 4.593623 3.651205 33 H 7.417557 7.262777 2.766874 4.940234 4.603654 34 H 3.020733 2.591227 4.492624 2.425440 2.778152 35 H 6.282886 2.661210 4.490347 6.025961 6.335510 36 H 3.733081 5.617415 2.999005 3.325888 4.055283 37 H 2.445813 6.604713 8.071143 5.293668 6.157294 38 H 4.432169 8.173660 9.337264 7.230757 8.160548 39 H 6.776735 9.925417 11.033273 9.501230 10.452850 40 H 7.123165 8.896668 8.801262 9.049872 9.978460 41 H 4.920419 6.861212 6.532628 6.602168 7.519120 42 H 5.270188 6.508273 2.254855 3.352176 3.524764 43 H 4.698185 6.962334 3.828427 2.595860 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173661 6.618687 6.149696 0.000000 10 N 15.666580 14.235633 13.682879 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401107 12 C 1.323149 2.200119 1.340192 7.188611 14.596805 13 C 3.609627 2.432543 1.452941 4.917428 12.381521 14 C 4.478420 2.869707 2.437497 3.778671 11.382383 15 C 4.911404 3.727326 3.281421 3.578188 10.927077 16 C 5.527341 4.202511 4.193509 3.978685 11.037022 17 C 6.102092 5.145385 5.122077 4.764444 11.227025 18 C 6.364656 5.814745 5.491827 5.028437 11.068631 19 C 5.632747 5.336979 4.737334 4.990464 11.295189 20 C 4.746496 4.253751 3.529214 4.469504 11.371357 21 C 5.770684 4.327783 3.756942 2.409087 9.955449 22 C 7.078457 5.392364 5.045569 1.301664 8.877457 23 C 9.190187 7.256637 7.183303 2.307281 7.767154 24 C 9.293494 7.566184 7.257040 1.377053 6.865391 25 C 10.618740 8.979334 8.586960 2.459685 5.389611 26 C 11.799526 10.040445 9.745701 3.737186 4.831680 27 C 13.031815 11.342227 10.983293 4.876911 3.509229 28 C 13.201966 11.689296 11.194501 5.074799 2.595171 29 C 12.166691 10.801088 10.209796 4.230071 3.509818 30 C 10.841216 9.427653 8.869350 2.846573 4.832466 31 C 14.559375 13.095137 12.565315 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147448 33 H 2.151080 3.228111 2.128638 7.336147 14.520366 34 H 5.849497 4.196431 4.458588 4.075318 11.137871 35 H 7.393970 6.894871 6.575807 5.477561 10.799758 36 H 6.018211 4.873851 4.030769 2.576102 9.735294 37 H 10.051897 8.035402 8.076359 3.350222 7.729825 38 H 11.846287 9.955941 9.788978 4.091129 5.632961 39 H 13.943052 12.180171 11.882061 5.839034 3.491919 40 H 12.479736 11.274115 10.588510 4.862916 3.493084 41 H 10.062840 8.801988 8.150175 2.480888 5.648366 42 H 3.934185 3.308009 2.069213 4.966776 12.171058 43 H 4.155938 2.792363 2.085200 5.148975 12.511060 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612707 1.517837 0.000000 15 C 4.646101 4.114584 2.695601 1.577172 0.000000 16 C 5.023485 5.028172 3.891134 2.589679 1.476576 17 C 5.729944 5.714256 4.985014 3.826619 2.448590 18 C 6.294948 5.848131 5.306481 4.375992 2.812398 19 C 5.792981 4.945952 4.520626 3.905256 2.441834 20 C 4.866026 3.897332 3.187854 2.689580 1.467407 21 C 5.470621 4.786114 2.599129 1.467242 1.586395 22 C 6.606539 6.172160 3.887694 2.619524 2.679760 23 C 8.505419 8.404806 6.089224 4.792683 4.887775 24 C 8.791906 8.376167 6.050646 4.834763 4.713245 25 C 10.189389 9.647158 7.336214 6.189876 5.938325 26 C 11.280066 10.865393 8.500016 7.333262 7.179535 27 C 12.569753 12.058159 9.710947 8.584690 8.345137 28 C 12.873099 12.166504 9.906583 8.852498 8.463557 29 C 11.938603 11.099652 8.935303 7.939731 7.448345 30 C 10.575425 9.796374 7.606619 6.570268 6.119207 31 C 14.268195 13.502957 11.268614 10.247574 9.817596 32 H 1.080240 3.137377 4.463145 4.870840 5.412776 33 H 3.151286 1.079552 2.875823 4.062034 4.425326 34 H 5.110846 5.455482 4.160084 2.758308 2.217691 35 H 7.347019 6.895374 6.352688 5.385866 3.812646 36 H 5.942564 4.881511 2.756789 2.175434 2.211868 37 H 9.280281 9.329273 7.031058 5.733539 5.866022 38 H 11.216823 10.978830 8.584299 7.387204 7.378828 39 H 13.423967 12.994252 10.615652 9.476138 9.294972 40 H 12.359803 11.379283 9.330303 8.420081 7.827147 41 H 9.896450 8.990596 6.912641 5.949620 5.389609 42 H 4.146554 2.666689 1.086079 2.177712 2.915332 43 H 3.904361 3.175868 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741094 4.073776 3.658357 2.644542 22 C 3.098241 4.146150 4.664316 4.598910 3.857678 23 C 4.748980 5.607441 6.339032 6.638833 6.124098 24 C 4.809765 5.543479 5.970048 6.148296 5.720237 25 C 6.041476 6.588776 6.822965 7.024725 6.759736 26 C 7.159070 7.707324 8.050816 8.348231 8.088515 27 C 8.344840 8.780622 8.989570 9.289141 9.132427 28 C 8.572176 8.888458 8.870380 9.091362 9.043691 29 C 7.673837 7.948304 7.781445 7.900430 7.884846 30 C 6.367271 6.747511 6.681164 6.777112 6.655239 31 C 9.927134 10.166417 10.062777 10.287635 10.315213 32 H 5.548436 6.176913 6.868066 6.524721 5.706260 33 H 5.513174 6.114077 6.002618 4.920005 3.921007 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394930 4.392604 3.714913 2.709143 37 H 5.579772 6.383577 7.202158 7.607328 7.135654 38 H 7.262899 7.902116 8.425114 8.775508 8.434703 39 H 9.230567 9.676647 9.956431 10.306270 10.140982 40 H 8.131045 8.300765 7.946965 7.990756 8.072773 41 H 5.774525 6.114212 5.892996 5.864623 5.764155 42 H 4.309027 5.251015 5.278470 4.281197 2.974664 43 H 4.676381 5.872923 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093777 4.721089 3.028426 2.508351 1.400610 27 C 7.279629 5.973848 4.409672 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950453 3.765420 2.422057 30 C 5.133133 4.137117 3.768406 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295725 7.319561 9.048611 9.454141 10.879506 33 H 5.003231 6.456389 8.792687 8.603413 9.779691 34 H 2.953771 3.063590 4.300268 4.664204 5.988452 35 H 4.922235 5.323838 6.752789 6.298455 6.962195 36 H 1.085130 2.130200 4.480236 3.913998 4.953058 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288262 4.840345 2.737468 2.738097 2.162736 39 H 8.220319 6.865147 5.070783 4.653169 3.404471 40 H 6.953861 6.157731 5.889773 4.632817 3.404746 41 H 4.484829 3.744483 4.035276 2.679132 2.147664 42 H 2.758845 4.154227 6.486014 6.219158 7.372824 43 H 3.082751 4.119795 6.095449 6.159426 7.451195 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913053 13.228267 13.598815 12.713566 11.341178 33 H 11.051037 12.175644 12.169935 11.034658 9.786561 34 H 6.961541 8.220320 8.621858 7.868453 6.543201 35 H 8.143682 8.961612 8.749857 7.670256 6.702921 36 H 6.254997 7.325201 7.327616 6.258520 4.970861 37 H 2.922593 4.252578 5.282394 5.303588 4.304207 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613345 9.735870 9.783576 8.717109 7.449058 43 H 8.517914 9.746564 10.031488 9.150083 7.832233 31 32 33 34 35 31 C 0.000000 32 H 15.006329 0.000000 33 H 13.458685 4.166948 0.000000 34 H 10.008325 5.504242 6.080777 0.000000 35 H 9.851837 7.882481 6.997033 4.191178 0.000000 36 H 8.645736 6.865461 4.864494 3.963296 5.177172 37 H 6.622025 9.745327 9.771028 5.005279 7.556371 38 H 4.582951 11.781792 11.257506 6.905961 8.587798 39 H 2.675670 14.045798 13.147924 9.025623 9.915797 40 H 2.676301 13.175508 11.220883 8.449649 7.757623 41 H 4.595917 10.706312 8.914774 6.106175 5.945057 42 H 11.092397 5.195672 2.573302 4.785175 6.271881 43 H 11.396399 4.810915 3.530602 4.754017 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591409 2.279743 0.000000 39 H 8.313983 4.705973 2.453817 0.000000 40 H 6.590303 6.321183 4.956552 4.303159 0.000000 41 H 4.194364 4.776275 4.296246 4.955347 2.475364 42 H 2.491822 7.491429 8.824396 10.690029 8.997272 43 H 3.227440 6.971397 8.518717 10.596903 9.608723 41 42 43 41 H 0.000000 42 H 6.657301 0.000000 43 H 7.234687 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258411 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8523439494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181965546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000008 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001305 -0.000000278 -0.000000142 2 9 -0.000000226 -0.000001668 0.000000011 3 9 -0.000001125 0.000001152 0.000000117 4 8 0.000001088 0.000000656 -0.000000102 5 1 0.000001234 0.000000790 -0.000000106 6 7 -0.000000046 0.000002059 0.000000067 7 7 0.000001070 0.000001276 -0.000000119 8 7 0.000000264 0.000001835 0.000000002 9 7 0.000000046 -0.000000147 0.000000014 10 7 -0.000000964 -0.000002000 0.000000002 11 6 0.000000717 0.000001598 -0.000000097 12 6 -0.000000285 0.000002181 -0.000000057 13 6 0.000000226 0.000001696 -0.000000016 14 6 0.000000364 0.000000853 -0.000000017 15 6 -0.000000243 0.000000282 -0.000000014 16 6 0.000000029 -0.000000509 0.000000025 17 6 -0.000000522 -0.000000921 0.000000054 18 6 -0.000001243 -0.000000904 0.000000101 19 6 -0.000001505 -0.000000132 0.000000133 20 6 -0.000001122 0.000000417 0.000000141 21 6 0.000000054 0.000000548 -0.000000025 22 6 0.000000388 0.000000080 -0.000000017 23 6 0.000001192 -0.000000706 -0.000000111 24 6 0.000000495 -0.000000565 -0.000000043 25 6 0.000000162 -0.000000882 -0.000000007 26 6 0.000000677 -0.000001219 -0.000000090 27 6 0.000000353 -0.000001685 -0.000000053 28 6 -0.000000395 -0.000001491 -0.000000083 29 6 -0.000000861 -0.000000992 -0.000000068 30 6 -0.000000620 -0.000000831 0.000000024 31 6 -0.000000882 -0.000001561 0.000000444 32 1 0.000001079 0.000001429 -0.000000094 33 1 -0.000000757 0.000002393 0.000000061 34 1 0.000000604 -0.000000621 -0.000000050 35 1 -0.000001631 -0.000001350 0.000000138 36 1 -0.000000406 0.000000909 0.000000033 37 1 0.000001642 -0.000001048 -0.000000152 38 1 0.000001258 -0.000001272 -0.000000091 39 1 0.000000709 -0.000001781 -0.000000017 40 1 -0.000001527 -0.000000997 0.000000154 41 1 -0.000000980 -0.000000531 0.000000091 42 1 -0.000000299 0.000001910 0.000000024 43 1 0.000000682 0.000002029 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002393 RMS 0.000000891 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 0.000000074 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= 6.55D-11 DEPred=-7.70D-12 R=-8.51D+00 Trust test=-8.51D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.12009669D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37936 0.62064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98043 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 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-0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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=-6.872178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726248 5.241565 7.313086 2 9 0 -1.081846 8.017164 3.886799 3 9 0 3.941662 9.708349 4.064345 4 8 0 3.113915 5.632917 4.849588 5 1 0 3.282486 5.418426 3.910393 6 7 0 5.207441 7.486121 0.927571 7 7 0 4.350358 6.048716 2.434533 8 7 0 4.957705 7.084151 3.062223 9 7 0 2.066873 7.504841 8.473773 10 7 0 -0.539465 9.410685 15.374396 11 6 0 4.524224 6.338786 1.157628 12 6 0 5.457653 7.928355 2.149269 13 6 0 4.960711 7.154524 4.513456 14 6 0 3.562374 6.916845 5.053818 15 6 0 2.450002 8.030571 4.955218 16 6 0 1.092100 7.559607 4.616739 17 6 0 0.152600 8.435559 4.211230 18 6 0 0.395057 9.854182 4.354196 19 6 0 1.684730 10.264437 4.333313 20 6 0 2.693055 9.394714 4.472183 21 6 0 3.118950 7.538277 6.306812 22 6 0 2.337678 6.872034 7.368988 23 6 0 1.066151 5.465777 8.879138 24 6 0 1.345598 6.720381 9.345930 25 6 0 0.942364 7.281873 10.649965 26 6 0 0.409089 6.470529 11.659444 27 6 0 0.024229 7.012891 12.874891 28 6 0 0.175044 8.386306 13.099525 29 6 0 0.713336 9.206742 12.102130 30 6 0 1.092586 8.653101 10.889399 31 6 0 -0.220020 8.952809 14.357641 32 1 0 4.145233 5.699422 0.373729 33 1 0 5.983080 8.833407 2.414296 34 1 0 0.855994 6.507971 4.712371 35 1 0 -0.443587 10.491708 4.629285 36 1 0 3.764659 8.310641 6.711806 37 1 0 0.507935 4.673843 9.356467 38 1 0 0.300631 5.402583 11.506630 39 1 0 -0.386375 6.377471 13.651120 40 1 0 0.830794 10.269908 12.278307 41 1 0 1.509817 9.282258 10.112458 42 1 0 5.360178 8.120805 4.807218 43 1 0 5.603753 6.364748 4.909691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227694 0.000000 3 F 5.951011 5.303514 0.000000 4 O 2.854400 4.920976 4.232129 0.000000 5 H 3.745861 5.079507 4.343001 0.978013 0.000000 6 N 7.611278 6.970952 4.047203 4.816580 4.108290 7 N 5.598011 5.957575 4.026939 2.744844 1.927636 8 N 5.648653 6.166572 2.987140 2.949630 2.510058 9 N 2.566249 5.587238 5.273834 4.211307 5.162874 10 N 9.354129 11.584513 12.169073 11.763940 12.726696 11 C 6.849980 6.457038 4.488021 4.014697 3.157007 12 C 6.914278 6.766975 3.022272 4.248985 3.759343 13 C 4.686053 6.135906 2.786069 2.416388 2.488807 14 C 3.358901 4.913391 2.985868 1.375244 1.905523 15 C 3.723160 3.689939 2.415293 2.490117 2.933938 16 C 3.611891 2.338421 3.611403 2.802515 3.143465 17 C 4.722233 1.343193 3.999820 4.126947 4.357727 18 C 5.639445 2.402985 3.561416 5.045462 5.311322 19 C 5.840378 3.592152 2.339939 4.874432 5.120108 20 C 5.123875 4.060813 1.350450 3.804034 4.058805 21 C 2.868290 4.871599 3.227185 2.398734 3.203644 22 C 1.742240 5.012994 4.640917 2.912959 3.868787 23 C 1.714210 6.003908 7.032083 4.523112 5.440845 24 C 2.542488 6.113611 6.600200 4.952435 5.915377 25 C 3.988996 7.097781 7.632428 6.409295 7.373631 26 C 4.704900 8.064054 8.980427 7.375081 8.331334 27 C 6.080143 9.111408 10.011867 8.709533 9.670614 28 C 6.765981 9.305394 9.877736 9.180390 10.144193 29 C 6.299489 8.492905 8.676386 8.434119 9.383838 30 C 4.982982 7.359957 7.470752 7.048872 7.997831 31 C 8.196770 10.547829 11.128449 10.608481 11.571707 32 H 7.363138 6.710883 5.452851 4.593621 3.651204 33 H 7.417553 7.262761 2.766871 4.940233 4.603652 34 H 3.020736 2.591227 4.492628 2.425439 2.778154 35 H 6.282911 2.661208 4.490347 6.025961 6.335504 36 H 3.733079 5.617419 2.998994 3.325888 4.055282 37 H 2.445813 6.604730 8.071139 5.293667 6.157293 38 H 4.432169 8.173683 9.337255 7.230756 8.160547 39 H 6.776734 9.925434 11.033263 9.501229 10.452850 40 H 7.123165 8.896654 8.801251 9.049872 9.978459 41 H 4.920419 6.861195 6.532617 6.602168 7.519120 42 H 5.270185 6.508271 2.254850 3.352176 3.524763 43 H 4.698180 6.962328 3.828423 2.595859 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618687 6.149696 0.000000 10 N 15.666577 14.235633 13.682881 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805397 15.401103 12 C 1.323149 2.200119 1.340192 7.188610 14.596805 13 C 3.609627 2.432542 1.452941 4.917431 12.381527 14 C 4.478419 2.869707 2.437497 3.778671 11.382383 15 C 4.911399 3.727326 3.281420 3.578185 10.927071 16 C 5.527332 4.202506 4.193504 3.978680 11.037014 17 C 6.102071 5.145371 5.122066 4.764447 11.227025 18 C 6.364630 5.814730 5.491814 5.028448 11.068641 19 C 5.632727 5.336969 4.737325 4.990472 11.295196 20 C 4.746487 4.253748 3.529210 4.469502 11.371354 21 C 5.770681 4.327782 3.756941 2.409087 9.955450 22 C 7.078454 5.392363 5.045569 1.301664 8.877458 23 C 9.190184 7.256635 7.183301 2.307281 7.767154 24 C 9.293491 7.566183 7.257039 1.377053 6.865391 25 C 10.618736 8.979333 8.586960 2.459685 5.389611 26 C 11.799522 10.040444 9.745699 3.737185 4.831681 27 C 13.031811 11.342226 10.983293 4.876910 3.509230 28 C 13.201963 11.689295 11.194502 5.074799 2.595171 29 C 12.166688 10.801087 10.209798 4.230072 3.509819 30 C 10.841212 9.427653 8.869353 2.846574 4.832466 31 C 14.559371 13.095137 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555105 16.147442 33 H 2.151080 3.228111 2.128638 7.336145 14.520366 34 H 5.849495 4.196432 4.458588 4.075306 11.137855 35 H 7.393941 6.894855 6.575795 5.477579 10.799778 36 H 6.018209 4.873850 4.030768 2.576104 9.735298 37 H 10.051894 8.035400 8.076357 3.350222 7.729824 38 H 11.846283 9.955939 9.788974 4.091127 5.632961 39 H 13.943048 12.180170 11.882059 5.839034 3.491919 40 H 12.479733 11.274115 10.588515 4.862918 3.493084 41 H 10.062837 8.801988 8.150179 2.480890 5.648366 42 H 3.934185 3.308009 2.069213 4.966779 12.171065 43 H 4.155938 2.792361 2.085200 5.148981 12.511071 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054578 3.612706 1.517837 0.000000 15 C 4.646097 4.114580 2.695602 1.577174 0.000000 16 C 5.023477 5.028165 3.891132 2.589678 1.476575 17 C 5.729925 5.714240 4.985010 3.826618 2.448590 18 C 6.294924 5.848111 5.306478 4.375993 2.812399 19 C 5.792964 4.945935 4.520625 3.905258 2.441836 20 C 4.866019 3.897325 3.187854 2.689581 1.467407 21 C 5.470618 4.786112 2.599130 1.467241 1.586395 22 C 6.606537 6.172158 3.887695 2.619523 2.679759 23 C 8.505417 8.404803 6.089223 4.792681 4.887776 24 C 8.791903 8.376165 6.050647 4.834762 4.713243 25 C 10.189386 9.647156 7.336217 6.189876 5.938322 26 C 11.280063 10.865390 8.500015 7.333260 7.179534 27 C 12.569750 12.058157 9.710948 8.584689 8.345134 28 C 12.873096 12.166503 9.906587 8.852498 8.463552 29 C 11.938599 11.099652 8.935310 7.939732 7.448338 30 C 10.575421 9.796374 7.606626 6.570269 6.119200 31 C 14.268192 13.502957 11.268619 10.247574 9.817591 32 H 1.080240 3.137377 4.463145 4.870839 5.412773 33 H 3.151287 1.079551 2.875823 4.062032 4.425322 34 H 5.110845 5.455480 4.160084 2.758307 2.217690 35 H 7.346993 6.895353 6.352688 5.385870 3.812648 36 H 5.942562 4.881508 2.756790 2.175434 2.211868 37 H 9.280279 9.329270 7.031056 5.733537 5.866024 38 H 11.216820 10.978826 8.584295 7.387201 7.378829 39 H 13.423964 12.994249 10.615651 9.476136 9.294971 40 H 12.359799 11.379285 9.330313 8.420083 7.827138 41 H 9.896446 8.990598 6.912651 5.949623 5.389600 42 H 4.146554 2.666690 1.086079 2.177712 2.915334 43 H 3.904361 3.175869 1.092818 2.119625 3.566957 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783459 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639114 3.741098 4.073784 3.658364 2.644543 22 C 3.098241 4.146157 4.664328 4.598920 3.857679 23 C 4.748983 5.607454 6.339050 6.638847 6.124100 24 C 4.809762 5.543486 5.970063 6.148307 5.720237 25 C 6.041472 6.588781 6.822978 7.024734 6.759734 26 C 7.159071 7.707336 8.050835 8.348245 8.088515 27 C 8.344838 8.780632 8.989588 9.289153 9.132427 28 C 8.572169 8.888460 8.870391 9.091369 9.043688 29 C 7.673825 7.948299 7.781450 7.900433 7.884841 30 C 6.367259 6.747506 6.681169 6.777115 6.655235 31 C 9.927127 10.166418 10.062788 10.287643 10.315211 32 H 5.548427 6.176891 6.868040 6.524703 5.706253 33 H 5.513167 6.114062 6.002599 4.919988 3.920998 34 H 1.082049 2.112227 3.396746 3.865427 3.430127 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477920 4.394935 4.392614 3.714922 2.709144 37 H 5.579777 6.383592 7.202178 7.607343 7.135657 38 H 7.262904 7.902134 8.425139 8.775524 8.434705 39 H 9.230568 9.676660 9.956453 10.306285 10.140983 40 H 8.131029 8.300754 7.946963 7.990755 8.072766 41 H 5.774508 6.114199 5.892992 5.864621 5.764148 42 H 4.309028 5.251014 5.278471 4.281199 2.974666 43 H 4.676379 5.872919 6.294064 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721088 3.028426 2.508350 1.400610 27 C 7.279628 5.973847 4.409672 3.779569 2.421904 28 C 7.451623 6.309442 5.209149 4.270243 2.794440 29 C 6.492801 5.521954 4.950452 3.765420 2.422056 30 C 5.133136 4.137118 3.768405 2.486306 1.400057 31 C 8.829806 7.727400 6.620244 5.705448 4.229660 32 H 6.295722 7.319558 9.048608 9.454137 10.879502 33 H 5.003228 6.456386 8.792684 8.603411 9.779690 34 H 2.953767 3.063583 4.300264 4.664193 5.988439 35 H 4.922248 5.323857 6.752817 6.298479 6.962219 36 H 1.085130 2.130200 4.480236 3.913999 4.953060 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288260 4.840343 2.737468 2.738096 2.162736 39 H 8.220318 6.865147 5.070783 4.653169 3.404471 40 H 6.953864 6.157732 5.889772 4.632818 3.404746 41 H 4.484832 3.744484 4.035275 2.679132 2.147664 42 H 2.758845 4.154228 6.486013 6.219160 7.372828 43 H 3.082752 4.119797 6.095447 6.159430 7.451202 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913050 13.228263 13.598810 12.713560 11.341172 33 H 11.051034 12.175641 12.169934 11.034660 9.786563 34 H 6.961533 8.220311 8.621843 7.868434 6.543181 35 H 8.143714 8.961643 8.749879 7.670269 6.702934 36 H 6.254996 7.325202 7.327619 6.258527 4.970868 37 H 2.922594 4.252578 5.282393 5.303586 4.304206 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613345 9.735871 9.783581 8.717118 7.449067 43 H 8.517916 9.746568 10.031498 9.150097 7.832246 31 32 33 34 35 31 C 0.000000 32 H 15.006324 0.000000 33 H 13.458685 4.166948 0.000000 34 H 10.008310 5.504241 6.080774 0.000000 35 H 9.851858 7.882451 6.997012 4.191178 0.000000 36 H 8.645741 6.865459 4.864491 3.963293 5.177188 37 H 6.622024 9.745324 9.771025 5.005277 7.556401 38 H 4.582951 11.781790 11.257501 6.905958 8.587836 39 H 2.675670 14.045795 13.147920 9.025616 9.915832 40 H 2.676301 13.175501 11.220887 8.449626 7.757627 41 H 4.595917 10.706305 8.914777 6.106152 5.945060 42 H 11.092404 5.195672 2.573303 4.785176 6.271885 43 H 11.396409 4.810914 3.530604 4.754016 7.326714 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591405 2.279745 0.000000 39 H 8.313982 4.705973 2.453818 0.000000 40 H 6.590313 6.321181 4.956552 4.303159 0.000000 41 H 4.194375 4.776273 4.296246 4.955347 2.475364 42 H 2.491822 7.491427 8.824391 10.690028 8.997285 43 H 3.227442 6.971394 8.518713 10.596904 9.608741 41 42 43 41 H 0.000000 42 H 6.657314 0.000000 43 H 7.234705 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258414 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525215717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8183741714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2417 2037. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1799 1307. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001308 -0.000000260 -0.000000096 2 9 -0.000000290 -0.000001683 0.000000033 3 9 -0.000001239 0.000001142 0.000000098 4 8 0.000001076 0.000000607 -0.000000040 5 1 0.000001202 0.000000769 -0.000000152 6 7 0.000000004 0.000002052 -0.000000068 7 7 0.000000930 0.000001455 -0.000000087 8 7 0.000000267 0.000001787 -0.000000092 9 7 0.000000076 -0.000000163 0.000000008 10 7 -0.000001018 -0.000001943 0.000000134 11 6 0.000000706 0.000001585 -0.000000027 12 6 -0.000000197 0.000002066 0.000000118 13 6 0.000000182 0.000001667 -0.000000011 14 6 0.000000426 0.000001050 -0.000000098 15 6 -0.000000295 0.000000121 0.000000057 16 6 -0.000000019 -0.000000456 -0.000000050 17 6 -0.000000379 -0.000001027 0.000000041 18 6 -0.000001302 -0.000000791 0.000000138 19 6 -0.000001535 -0.000000189 0.000000176 20 6 -0.000000916 0.000000492 0.000000035 21 6 -0.000000051 0.000000551 0.000000064 22 6 0.000000455 0.000000095 -0.000000076 23 6 0.000001168 -0.000000695 -0.000000129 24 6 0.000000511 -0.000000592 -0.000000035 25 6 0.000000188 -0.000000864 -0.000000009 26 6 0.000000632 -0.000001217 -0.000000050 27 6 0.000000348 -0.000001387 0.000000003 28 6 -0.000000451 -0.000001429 0.000000079 29 6 -0.000000955 -0.000001132 0.000000188 30 6 -0.000000600 -0.000000833 0.000000056 31 6 -0.000000709 -0.000001779 -0.000000089 32 1 0.000001073 0.000001440 -0.000000114 33 1 -0.000000704 0.000002386 0.000000050 34 1 0.000000611 -0.000000622 -0.000000080 35 1 -0.000001618 -0.000001343 0.000000193 36 1 -0.000000401 0.000000926 0.000000025 37 1 0.000001625 -0.000001069 -0.000000152 38 1 0.000001228 -0.000001299 -0.000000114 39 1 0.000000695 -0.000001781 -0.000000071 40 1 -0.000001497 -0.000001036 0.000000128 41 1 -0.000000943 -0.000000522 0.000000070 42 1 -0.000000302 0.000001893 0.000000019 43 1 0.000000709 0.000002029 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000033 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -5.96D-11 DEPred=-6.87D-12 R= 8.67D+00 Trust test= 8.67D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.74764495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 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2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 -0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 -0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 -0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11312 -0.00000 0.00000 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0.00000 -0.00700 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 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 0.000014 0.000004 NO Predicted change in Energy=-7.576655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726232 5.241571 7.313077 2 9 0 -1.081857 8.017168 3.886813 3 9 0 3.941648 9.708352 4.064324 4 8 0 3.113916 5.632918 4.849585 5 1 0 3.282494 5.418423 3.910392 6 7 0 5.207454 7.486112 0.927572 7 7 0 4.350383 6.048702 2.434537 8 7 0 4.957713 7.084149 3.062225 9 7 0 2.066871 7.504841 8.473770 10 7 0 -0.539449 9.410683 15.374399 11 6 0 4.524251 6.338769 1.157632 12 6 0 5.457655 7.928355 2.149269 13 6 0 4.960710 7.154530 4.513457 14 6 0 3.562371 6.916848 5.053813 15 6 0 2.449999 8.030570 4.955211 16 6 0 1.092095 7.559607 4.616732 17 6 0 0.152591 8.435562 4.211240 18 6 0 0.395047 9.854184 4.354221 19 6 0 1.684720 10.264437 4.333329 20 6 0 2.693048 9.394715 4.472179 21 6 0 3.118944 7.538279 6.306808 22 6 0 2.337671 6.872036 7.368983 23 6 0 1.066137 5.465782 8.879129 24 6 0 1.345592 6.720383 9.345925 25 6 0 0.942363 7.281874 10.649962 26 6 0 0.409086 6.470530 11.659441 27 6 0 0.024231 7.012891 12.874889 28 6 0 0.175051 8.386305 13.099525 29 6 0 0.713343 9.206741 12.102131 30 6 0 1.092590 8.653100 10.889397 31 6 0 -0.220009 8.952807 14.357643 32 1 0 4.145274 5.699395 0.373734 33 1 0 5.983068 8.833415 2.414294 34 1 0 0.855993 6.507969 4.712352 35 1 0 -0.443593 10.491706 4.629329 36 1 0 3.764650 8.310644 6.711803 37 1 0 0.507915 4.673850 9.356456 38 1 0 0.300624 5.402585 11.506625 39 1 0 -0.386374 6.377472 13.651118 40 1 0 0.830805 10.269906 12.278309 41 1 0 1.509821 9.282258 10.112457 42 1 0 5.360171 8.120814 4.807216 43 1 0 5.603754 6.364760 4.909700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227675 0.000000 3 F 5.951017 5.303509 0.000000 4 O 2.854402 4.920984 4.232132 0.000000 5 H 3.745863 5.079526 4.343002 0.978013 0.000000 6 N 7.611278 6.970980 4.047201 4.816578 4.108288 7 N 5.598016 5.957616 4.026947 2.744846 1.927637 8 N 5.648655 6.166593 2.987144 2.949630 2.510058 9 N 2.566249 5.587230 5.273847 4.211308 5.162876 10 N 9.354129 11.584504 12.169086 11.763941 12.726698 11 C 6.849983 6.457081 4.488026 4.014697 3.157006 12 C 6.914278 6.766990 3.022268 4.248983 3.759340 13 C 4.686057 6.135913 2.786075 2.416389 2.488807 14 C 3.358904 4.913394 2.985872 1.375245 1.905524 15 C 3.723156 3.689940 2.415295 2.490116 2.933941 16 C 3.611883 2.338421 3.611400 2.802518 3.143474 17 C 4.722215 1.343193 3.999817 4.126953 4.357744 18 C 5.639422 2.402986 3.561416 5.045465 5.311338 19 C 5.840360 3.592150 2.339940 4.874432 5.120118 20 C 5.123870 4.060813 1.350450 3.804035 4.058812 21 C 2.868291 4.871594 3.227196 2.398734 3.203645 22 C 1.742240 5.012984 4.640927 2.912960 3.868789 23 C 1.714210 6.003887 7.032091 4.523113 5.440848 24 C 2.542488 6.113597 6.600211 4.952436 5.915379 25 C 3.988996 7.097768 7.632440 6.409296 7.373633 26 C 4.704901 8.064040 8.980439 7.375082 8.331336 27 C 6.080143 9.111395 10.011880 8.709534 9.670616 28 C 6.765981 9.305383 9.877749 9.180391 10.144195 29 C 6.299488 8.492895 8.676399 8.434120 9.383841 30 C 4.982982 7.359947 7.470764 7.048872 7.997833 31 C 8.196770 10.547819 11.128461 10.608482 11.571709 32 H 7.363142 6.710938 5.452858 4.593622 3.651204 33 H 7.417552 7.262764 2.766859 4.940229 4.603649 34 H 3.020736 2.591227 4.492623 2.425440 2.778157 35 H 6.282878 2.661212 4.490347 6.025961 6.335519 36 H 3.733081 5.617413 2.999010 3.325888 4.055283 37 H 2.445813 6.604706 8.071146 5.293670 6.157296 38 H 4.432170 8.173667 9.337266 7.230757 8.160548 39 H 6.776735 9.925420 11.033275 9.501230 10.452852 40 H 7.123165 8.896646 8.801264 9.049873 9.978462 41 H 4.920418 6.861187 6.532630 6.602168 7.519122 42 H 5.270189 6.508272 2.254855 3.352176 3.524763 43 H 4.698186 6.962337 3.828429 2.595863 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618692 6.149696 0.000000 10 N 15.666579 14.235638 13.682880 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401110 12 C 1.323149 2.200119 1.340192 7.188608 14.596802 13 C 3.609627 2.432542 1.452941 4.917427 12.381520 14 C 4.478418 2.869712 2.437497 3.778671 11.382383 15 C 4.911403 3.727339 3.281423 3.578188 10.927076 16 C 5.527340 4.202528 4.193513 3.978684 11.037021 17 C 6.102096 5.145408 5.122084 4.764438 11.227017 18 C 6.364665 5.814771 5.491836 5.028428 11.068618 19 C 5.632755 5.337001 4.737343 4.990457 11.295179 20 C 4.746499 4.253768 3.529220 4.469502 11.371354 21 C 5.770683 4.327789 3.756943 2.409087 9.955449 22 C 7.078455 5.392368 5.045570 1.301664 8.877457 23 C 9.190185 7.256640 7.183303 2.307281 7.767154 24 C 9.293492 7.566188 7.257040 1.377053 6.865391 25 C 10.618738 8.979338 8.586960 2.459685 5.389611 26 C 11.799524 10.040448 9.745699 3.737185 4.831680 27 C 13.031813 11.342231 10.983292 4.876910 3.509229 28 C 13.201965 11.689301 11.194501 5.074798 2.595171 29 C 12.166691 10.801094 10.209797 4.230072 3.509818 30 C 10.841215 9.427660 8.869353 2.846574 4.832466 31 C 14.559374 13.095142 12.565315 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147454 33 H 2.151080 3.228111 2.128638 7.336140 14.520359 34 H 5.849491 4.196442 4.458588 4.075321 11.137875 35 H 7.393980 6.894896 6.575817 5.477547 10.799738 36 H 6.018211 4.873855 4.030770 2.576102 9.735293 37 H 10.051894 8.035405 8.076360 3.350222 7.729825 38 H 11.846284 9.955942 9.788975 4.091127 5.632961 39 H 13.943050 12.180174 11.882059 5.839033 3.491919 40 H 12.479736 11.274122 10.588514 4.862918 3.493084 41 H 10.062840 8.801995 8.150179 2.480890 5.648366 42 H 3.934185 3.308009 2.069213 4.966776 12.171058 43 H 4.155939 2.792358 2.085199 5.148972 12.511056 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646109 4.114578 2.695600 1.577172 0.000000 16 C 5.023496 5.028167 3.891134 2.589679 1.476576 17 C 5.729963 5.714253 4.985016 3.826620 2.448591 18 C 6.294971 5.848130 5.306483 4.375992 2.812398 19 C 5.793001 4.945951 4.520628 3.905255 2.441833 20 C 4.866039 3.897329 3.187855 2.689581 1.467407 21 C 5.470624 4.786111 2.599129 1.467242 1.586395 22 C 6.606541 6.172157 3.887693 2.619524 2.679760 23 C 8.505420 8.404803 6.089224 4.792683 4.887775 24 C 8.791909 8.376164 6.050645 4.834763 4.713245 25 C 10.189392 9.647155 7.336213 6.189876 5.938325 26 C 11.280068 10.865389 8.500013 7.333261 7.179536 27 C 12.569755 12.058155 9.710944 8.584689 8.345138 28 C 12.873102 12.166501 9.906582 8.852498 8.463556 29 C 11.938607 11.099650 8.935304 7.939732 7.448343 30 C 10.575429 9.796372 7.606621 6.570269 6.119205 31 C 14.268199 13.502954 11.268613 10.247574 9.817596 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151287 1.079552 2.875823 4.062028 4.425314 34 H 5.110850 5.455473 4.160084 2.758307 2.217691 35 H 7.347044 6.895375 6.352689 5.385865 3.812645 36 H 5.942567 4.881509 2.756788 2.175434 2.211869 37 H 9.280282 9.329270 7.031059 5.733540 5.866022 38 H 11.216823 10.978825 8.584294 7.387203 7.378831 39 H 13.423969 12.994247 10.615647 9.476137 9.294974 40 H 12.359808 11.379282 9.330306 8.420082 7.827144 41 H 9.896454 8.990596 6.912645 5.949622 5.389605 42 H 4.146554 2.666688 1.086079 2.177712 2.915329 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639114 3.741092 4.073772 3.658354 2.644542 22 C 3.098241 4.146146 4.664310 4.598905 3.857678 23 C 4.748979 5.607436 6.339023 6.638827 6.124096 24 C 4.809764 5.543473 5.970038 6.148289 5.720236 25 C 6.041475 6.588769 6.822953 7.024716 6.759734 26 C 7.159074 7.707323 8.050810 8.348226 8.088515 27 C 8.344842 8.780620 8.989562 9.289135 9.132426 28 C 8.572175 8.888450 8.870367 9.091352 9.043688 29 C 7.673832 7.948290 7.781426 7.900416 7.884841 30 C 6.367265 6.747497 6.681145 6.777098 6.655235 31 C 9.927133 10.166409 10.062764 10.287625 10.315211 32 H 5.548452 6.176940 6.868097 6.524748 5.706278 33 H 5.513160 6.114063 6.002605 4.919992 3.920992 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477920 4.394928 4.392599 3.714909 2.709142 37 H 5.579771 6.383571 7.202149 7.607321 7.135652 38 H 7.262906 7.902120 8.425113 8.775506 8.434704 39 H 9.230571 9.676648 9.956427 10.306266 10.140982 40 H 8.131037 8.300747 7.946941 7.990739 8.072767 41 H 5.774514 6.114191 5.892970 5.864604 5.764148 42 H 4.309026 5.251013 5.278468 4.281194 2.974662 43 H 4.676383 5.872925 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093775 4.721088 3.028427 2.508351 1.400610 27 C 7.279628 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492800 5.521954 4.950452 3.765419 2.422056 30 C 5.133134 4.137117 3.768405 2.486305 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295730 7.319565 9.048613 9.454145 10.879511 33 H 5.003224 6.456383 8.792682 8.603407 9.779685 34 H 2.953773 3.063593 4.300272 4.664207 5.988456 35 H 4.922229 5.323828 6.752776 6.298440 6.962178 36 H 1.085130 2.130200 4.480236 3.913997 4.953057 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288260 4.840344 2.737470 2.738096 2.162736 39 H 8.220318 6.865147 5.070784 4.653169 3.404471 40 H 6.953862 6.157731 5.889772 4.632817 3.404746 41 H 4.484831 3.744484 4.035274 2.679132 2.147664 42 H 2.758844 4.154227 6.486015 6.219159 7.372824 43 H 3.082749 4.119794 6.095449 6.159424 7.451193 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913057 13.228271 13.598821 12.713572 11.341184 33 H 11.051029 12.175636 12.169928 11.034653 9.786556 34 H 6.961549 8.220328 8.621862 7.868453 6.543199 35 H 8.143671 8.961600 8.749837 7.670228 6.702894 36 H 6.254994 7.325199 7.327615 6.258522 4.970863 37 H 2.922595 4.252580 5.282394 5.303586 4.304206 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613342 9.735867 9.783575 8.717111 7.449061 43 H 8.517908 9.746558 10.031485 9.150084 7.832234 31 32 33 34 35 31 C 0.000000 32 H 15.006335 0.000000 33 H 13.458678 4.166948 0.000000 34 H 10.008329 5.504251 6.080763 0.000000 35 H 9.851816 7.882515 6.997020 4.191179 0.000000 36 H 8.645736 6.865466 4.864489 3.963298 5.177165 37 H 6.622025 9.745328 9.771024 5.005282 7.556358 38 H 4.582951 11.781795 11.257498 6.905972 8.587794 39 H 2.675670 14.045802 13.147915 9.025632 9.915789 40 H 2.676301 13.175515 11.220879 8.449646 7.757589 41 H 4.595917 10.706318 8.914770 6.106169 5.945021 42 H 11.092397 5.195672 2.573301 4.785174 6.271878 43 H 11.396395 4.810911 3.530608 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591404 2.279748 0.000000 39 H 8.313979 4.705975 2.453818 0.000000 40 H 6.590307 6.321181 4.956552 4.303159 0.000000 41 H 4.194370 4.776272 4.296246 4.955347 2.475364 42 H 2.491821 7.491431 8.824390 10.690025 8.997276 43 H 3.227436 6.971398 8.518708 10.596895 9.608725 41 42 43 41 H 0.000000 42 H 6.657306 0.000000 43 H 7.234692 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258409 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8521927959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8180454048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000015 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001361 -0.000000244 -0.000000150 2 9 -0.000000177 -0.000001624 0.000000013 3 9 -0.000001225 0.000001113 0.000000151 4 8 0.000001084 0.000000562 -0.000000199 5 1 0.000001223 0.000000850 -0.000000023 6 7 0.000000101 0.000001962 0.000000097 7 7 0.000000758 0.000001486 -0.000000068 8 7 0.000000268 0.000001686 0.000000019 9 7 0.000000018 -0.000000097 -0.000000043 10 7 -0.000001033 -0.000001934 0.000000109 11 6 0.000000678 0.000001687 -0.000000129 12 6 -0.000000173 0.000002142 -0.000000109 13 6 0.000000402 0.000001700 -0.000000092 14 6 0.000000420 0.000000777 0.000000021 15 6 -0.000000274 0.000000461 -0.000000085 16 6 0.000000102 -0.000000545 0.000000073 17 6 -0.000000680 -0.000001020 0.000000088 18 6 -0.000001274 -0.000001007 0.000000076 19 6 -0.000001231 -0.000000061 0.000000095 20 6 -0.000001131 0.000000375 0.000000135 21 6 0.000000017 0.000000584 0.000000008 22 6 0.000000357 0.000000035 0.000000014 23 6 0.000001218 -0.000000754 -0.000000056 24 6 0.000000470 -0.000000594 -0.000000089 25 6 0.000000168 -0.000000905 -0.000000023 26 6 0.000000630 -0.000001257 -0.000000005 27 6 0.000000330 -0.000001591 -0.000000062 28 6 -0.000000462 -0.000001380 0.000000114 29 6 -0.000000879 -0.000001083 0.000000011 30 6 -0.000000589 -0.000000703 0.000000077 31 6 -0.000000731 -0.000001763 0.000000028 32 1 0.000001006 0.000001462 -0.000000094 33 1 -0.000000700 0.000002364 0.000000058 34 1 0.000000590 -0.000000605 -0.000000004 35 1 -0.000001715 -0.000001306 0.000000093 36 1 -0.000000411 0.000000902 0.000000024 37 1 0.000001667 -0.000001038 -0.000000142 38 1 0.000001254 -0.000001272 -0.000000109 39 1 0.000000699 -0.000001779 -0.000000058 40 1 -0.000001512 -0.000001016 0.000000133 41 1 -0.000000958 -0.000000546 0.000000106 42 1 -0.000000292 0.000001938 0.000000044 43 1 0.000000628 0.000002043 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000065 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= 9.55D-12 DEPred=-7.58D-12 R=-1.26D+00 Trust test=-1.26D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.38751253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59883 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00001 0.00001 2.98043 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89022 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 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0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000041 0.000004 NO Predicted change in Energy=-3.171188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726284 5.241550 7.313101 2 9 0 -1.081837 8.017191 3.886828 3 9 0 3.941687 9.708341 4.064363 4 8 0 3.113908 5.632913 4.849585 5 1 0 3.282468 5.418428 3.910387 6 7 0 5.207419 7.486125 0.927560 7 7 0 4.350322 6.048725 2.434520 8 7 0 4.957693 7.084145 3.062212 9 7 0 2.066883 7.504837 8.473774 10 7 0 -0.539518 9.410694 15.374371 11 6 0 4.524183 6.338801 1.157615 12 6 0 5.457648 7.928347 2.149259 13 6 0 4.960713 7.154507 4.513445 14 6 0 3.562379 6.916836 5.053818 15 6 0 2.450015 8.030574 4.955233 16 6 0 1.092108 7.559621 4.616763 17 6 0 0.152613 8.435578 4.211251 18 6 0 0.395083 9.854199 4.354208 19 6 0 1.684759 10.264446 4.333322 20 6 0 2.693077 9.394714 4.472196 21 6 0 3.118970 7.538267 6.306818 22 6 0 2.337697 6.872025 7.368995 23 6 0 1.066182 5.465765 8.879149 24 6 0 1.345613 6.720375 9.345935 25 6 0 0.942367 7.281870 10.649964 26 6 0 0.409121 6.470522 11.659455 27 6 0 0.024248 7.012886 12.874896 28 6 0 0.175019 8.386309 13.099512 29 6 0 0.713281 9.206750 12.102105 30 6 0 1.092546 8.653106 10.889379 31 6 0 -0.220061 8.952815 14.357621 32 1 0 4.145174 5.699449 0.373715 33 1 0 5.983092 8.833388 2.414288 34 1 0 0.855992 6.507987 4.712404 35 1 0 -0.443557 10.491733 4.629291 36 1 0 3.764688 8.310623 6.711811 37 1 0 0.507970 4.673829 9.356483 38 1 0 0.300700 5.402570 11.506655 39 1 0 -0.386332 6.377463 13.651135 40 1 0 0.830704 10.269922 12.278268 41 1 0 1.509753 9.282267 10.112429 42 1 0 5.360193 8.120781 4.807211 43 1 0 5.603751 6.364721 4.909669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227722 0.000000 3 F 5.951011 5.303518 0.000000 4 O 2.854396 4.920971 4.232127 0.000000 5 H 3.745859 5.079496 4.342998 0.978013 0.000000 6 N 7.611278 6.970943 4.047203 4.816582 4.108292 7 N 5.598005 5.957551 4.026930 2.744842 1.927633 8 N 5.648647 6.166562 2.987136 2.949630 2.510058 9 N 2.566249 5.587219 5.273825 4.211307 5.162873 10 N 9.354127 11.584455 12.169063 11.763940 12.726693 11 C 6.849978 6.457016 4.488015 4.014697 3.157007 12 C 6.914277 6.766972 3.022274 4.248987 3.759345 13 C 4.686044 6.135902 2.786065 2.416387 2.488806 14 C 3.358897 4.913389 2.985866 1.375244 1.905522 15 C 3.723169 3.689939 2.415292 2.490119 2.933937 16 C 3.611907 2.338421 3.611405 2.802514 3.143461 17 C 4.722259 1.343193 3.999822 4.126944 4.357717 18 C 5.639475 2.402985 3.561416 5.045460 5.311312 19 C 5.840401 3.592154 2.339939 4.874432 5.120101 20 C 5.123885 4.060813 1.350450 3.804033 4.058800 21 C 2.868290 4.871601 3.227180 2.398734 3.203643 22 C 1.742240 5.012994 4.640912 2.912959 3.868787 23 C 1.714210 6.003918 7.032080 4.523109 5.440843 24 C 2.542488 6.113599 6.600193 4.952434 5.915374 25 C 3.988996 7.097754 7.632420 6.409294 7.373628 26 C 4.704900 8.064048 8.980419 7.375079 8.331331 27 C 6.080142 9.111390 10.011858 8.709532 9.670611 28 C 6.765980 9.305347 9.877726 9.180390 10.144190 29 C 6.299488 8.492836 8.676376 8.434120 9.383835 30 C 4.982981 7.359895 7.470742 7.048872 7.997827 31 C 8.196768 10.547775 11.128438 10.608481 11.571703 32 H 7.363137 6.710853 5.452844 4.593621 3.651203 33 H 7.417552 7.262767 2.766880 4.940235 4.603654 34 H 3.020745 2.591226 4.492631 2.425439 2.778157 35 H 6.282951 2.661205 4.490346 6.025962 6.335496 36 H 3.733075 5.617423 2.998987 3.325888 4.055281 37 H 2.445813 6.604747 8.071137 5.293664 6.157290 38 H 4.432168 8.173702 9.337246 7.230753 8.160544 39 H 6.776734 9.925428 11.033254 9.501228 10.452848 40 H 7.123164 8.896566 8.801240 9.049873 9.978456 41 H 4.920418 6.861112 6.532607 6.602168 7.519116 42 H 5.270175 6.508271 2.254846 3.352175 3.524762 43 H 4.698164 6.962323 3.828419 2.595856 2.698591 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618682 6.149697 0.000000 10 N 15.666576 14.235629 13.682888 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805392 15.401096 12 C 1.323149 2.200119 1.340192 7.188612 14.596813 13 C 3.609627 2.432542 1.452941 4.917438 12.381545 14 C 4.478421 2.869703 2.437496 3.778671 11.382386 15 C 4.911400 3.727317 3.281418 3.578174 10.927053 16 C 5.527332 4.202494 4.193502 3.978659 11.036975 17 C 6.102061 5.145348 5.122056 4.764432 11.226983 18 C 6.364611 5.814702 5.491800 5.028444 11.068612 19 C 5.632709 5.336945 4.737312 4.990471 11.295179 20 C 4.746480 4.253732 3.529203 4.469495 11.371339 21 C 5.770680 4.327778 3.756940 2.409088 9.955453 22 C 7.078454 5.392359 5.045568 1.301664 8.877458 23 C 9.190183 7.256630 7.183298 2.307281 7.767152 24 C 9.293490 7.566178 7.257040 1.377053 6.865391 25 C 10.618735 8.979328 8.586962 2.459685 5.389610 26 C 11.799520 10.040439 9.745698 3.737184 4.831680 27 C 13.031809 11.342222 10.983293 4.876909 3.509229 28 C 13.201962 11.689291 11.194508 5.074800 2.595171 29 C 12.166687 10.801084 10.209807 4.230075 3.509818 30 C 10.841212 9.427649 8.869361 2.846577 4.832466 31 C 14.559370 13.095133 12.565323 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555097 16.147427 33 H 2.151080 3.228110 2.128638 7.336152 14.520382 34 H 5.849505 4.196430 4.458592 4.075276 11.137805 35 H 7.393918 6.894826 6.575781 5.477582 10.799750 36 H 6.018208 4.873846 4.030767 2.576112 9.735312 37 H 10.051893 8.035395 8.076354 3.350222 7.729819 38 H 11.846280 9.955933 9.788968 4.091123 5.632961 39 H 13.943046 12.180165 11.882058 5.839032 3.491919 40 H 12.479733 11.274112 10.588527 4.862922 3.493084 41 H 10.062836 8.801984 8.150190 2.480895 5.648366 42 H 3.934186 3.308009 2.069213 4.966787 12.171087 43 H 4.155937 2.792365 2.085200 5.148995 12.511103 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054576 3.612709 1.517837 0.000000 15 C 4.646092 4.114583 2.695603 1.577176 0.000000 16 C 5.023469 5.028169 3.891131 2.589677 1.476574 17 C 5.729903 5.714236 4.985007 3.826617 2.448590 18 C 6.294895 5.848101 5.306475 4.375993 2.812399 19 C 5.792938 4.945926 4.520624 3.905260 2.441837 20 C 4.866005 3.897323 3.187853 2.689581 1.467406 21 C 5.470615 4.786113 2.599130 1.467241 1.586395 22 C 6.606534 6.172160 3.887695 2.619522 2.679758 23 C 8.505413 8.404803 6.089220 4.792679 4.887777 24 C 8.791899 8.376167 6.050651 4.834761 4.713236 25 C 10.189381 9.647160 7.336225 6.189876 5.938310 26 C 11.280059 10.865390 8.500017 7.333258 7.179527 27 C 12.569745 12.058159 9.710953 8.584688 8.345125 28 C 12.873089 12.166509 9.906602 8.852500 8.463536 29 C 11.938591 11.099662 8.935331 7.939736 7.448317 30 C 10.575414 9.796382 7.606646 6.570273 6.119180 31 C 14.268184 13.502964 11.268635 10.247576 9.817574 32 H 1.080240 3.137377 4.463145 4.870837 5.412764 33 H 3.151286 1.079551 2.875823 4.062037 4.425330 34 H 5.110849 5.455491 4.160085 2.758306 2.217690 35 H 7.346960 6.895342 6.352687 5.385873 3.812650 36 H 5.942559 4.881509 2.756790 2.175433 2.211868 37 H 9.280276 9.329269 7.031052 5.733534 5.866027 38 H 11.216816 10.978822 8.584288 7.387195 7.378828 39 H 13.423960 12.994249 10.615652 9.476133 9.294964 40 H 12.359791 11.379298 9.330341 8.420090 7.827113 41 H 9.896437 8.990609 6.912678 5.949629 5.389574 42 H 4.146555 2.666690 1.086079 2.177713 2.915336 43 H 3.904362 3.175867 1.092818 2.119625 3.566958 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783461 2.388960 1.353516 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639112 3.741101 4.073793 3.658373 2.644545 22 C 3.098236 4.146159 4.664339 4.598930 3.857680 23 C 4.748984 5.607466 6.339071 6.638864 6.124105 24 C 4.809747 5.543478 5.970067 6.148312 5.720234 25 C 6.041448 6.588761 6.822972 7.024733 6.759727 26 C 7.159059 7.707333 8.050845 8.348253 8.088513 27 C 8.344820 8.780619 8.989589 9.289156 9.132421 28 C 8.572135 8.888425 8.870370 9.091358 9.043676 29 C 7.673780 7.948247 7.781410 7.900410 7.884823 30 C 6.367215 6.747458 6.681134 6.777095 6.655218 31 C 9.927090 10.166378 10.062762 10.287628 10.315197 32 H 5.548415 6.176863 6.868003 6.524671 5.706235 33 H 5.513176 6.114067 6.002599 4.919988 3.921004 34 H 1.082049 2.112227 3.396745 3.865429 3.430127 35 H 3.309941 2.181272 1.088778 2.160784 3.326650 36 H 3.477919 4.394940 4.392626 3.714934 2.709147 37 H 5.579781 6.383607 7.202203 7.607363 7.135664 38 H 7.262906 7.902151 8.425165 8.775543 8.434708 39 H 9.230556 9.676658 9.956463 10.306294 10.140981 40 H 8.130974 8.300686 7.946906 7.990720 8.072743 41 H 5.774451 6.114132 5.892937 5.864587 5.764124 42 H 4.309029 5.251015 5.278473 4.281201 2.974668 43 H 4.676377 5.872915 6.294062 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612475 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721086 3.028426 2.508350 1.400610 27 C 7.279628 5.973846 4.409672 3.779569 2.421904 28 C 7.451625 6.309442 5.209147 4.270243 2.794440 29 C 6.492806 5.521956 4.950450 3.765419 2.422056 30 C 5.133141 4.137119 3.768403 2.486306 1.400057 31 C 8.829808 7.727400 6.620241 5.705447 4.229659 32 H 6.295718 7.319553 9.048603 9.454130 10.879492 33 H 5.003231 6.456390 8.792686 8.603416 9.779697 34 H 2.953760 3.063568 4.300253 4.664166 5.988403 35 H 4.922261 5.323875 6.752849 6.298492 6.962220 36 H 1.085130 2.130202 4.480236 3.914004 4.953068 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288255 4.840339 2.737470 2.738095 2.162735 39 H 8.220317 6.865145 5.070783 4.653168 3.404471 40 H 6.953871 6.157734 5.889770 4.632818 3.404746 41 H 4.484840 3.744488 4.035273 2.679132 2.147664 42 H 2.758845 4.154228 6.486010 6.219164 7.372837 43 H 3.082754 4.119800 6.095443 6.159438 7.451218 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913043 13.228254 13.598797 12.713544 11.341157 33 H 11.051036 12.175647 12.169947 11.034678 9.786579 34 H 6.961509 8.220280 8.621798 7.868378 6.543128 35 H 8.143734 8.961653 8.749862 7.670228 6.702900 36 H 6.254997 7.325206 7.327631 6.258546 4.970887 37 H 2.922595 4.252577 5.282389 5.303581 4.304201 38 H 1.084262 2.131109 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613345 9.735876 9.783598 8.717144 7.449091 43 H 8.517921 9.746580 10.031524 9.150135 7.832280 31 32 33 34 35 31 C 0.000000 32 H 15.006309 0.000000 33 H 13.458699 4.166948 0.000000 34 H 10.008261 5.504242 6.080788 0.000000 35 H 9.851834 7.882409 6.997012 4.191178 0.000000 36 H 8.645754 6.865455 4.864494 3.963286 5.177206 37 H 6.622020 9.745320 9.771026 5.005269 7.556438 38 H 4.582951 11.781786 11.257497 6.905950 8.587877 39 H 2.675669 14.045788 13.147923 9.025592 9.915854 40 H 2.676301 13.175482 11.220911 8.449562 7.757564 41 H 4.595917 10.706288 8.914798 6.106087 5.945000 42 H 11.092423 5.195672 2.573304 4.785177 6.271889 43 H 11.396439 4.810916 3.530600 4.754014 7.326716 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591397 2.279751 0.000000 39 H 8.313982 4.705974 2.453818 0.000000 40 H 6.590339 6.321175 4.956552 4.303159 0.000000 41 H 4.194405 4.776267 4.296246 4.955347 2.475364 42 H 2.491822 7.491423 8.824381 10.690028 8.997320 43 H 3.227445 6.971388 8.518704 10.596909 9.608789 41 42 43 41 H 0.000000 42 H 6.657348 0.000000 43 H 7.234750 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258426 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8532828567 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8191354368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000021 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2281 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2526 1761. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001286 -0.000000299 -0.000000048 2 9 -0.000000361 -0.000001728 0.000000047 3 9 -0.000001255 0.000001115 0.000000084 4 8 0.000001035 0.000000575 0.000000092 5 1 0.000001170 0.000000734 -0.000000243 6 7 -0.000000111 0.000002093 -0.000000147 7 7 0.000001082 0.000001379 -0.000000113 8 7 0.000000248 0.000001878 -0.000000193 9 7 0.000000085 -0.000000206 0.000000116 10 7 -0.000000977 -0.000001981 0.000000066 11 6 0.000000648 0.000001565 0.000000005 12 6 -0.000000108 0.000002025 0.000000304 13 6 0.000000008 0.000001620 0.000000052 14 6 0.000000599 0.000001403 -0.000000198 15 6 -0.000000380 -0.000000166 0.000000118 16 6 -0.000000063 -0.000000450 -0.000000086 17 6 -0.000000227 -0.000000916 -0.000000022 18 6 -0.000001276 -0.000000678 0.000000145 19 6 -0.000001779 -0.000000311 0.000000212 20 6 -0.000000759 0.000000649 0.000000026 21 6 -0.000000135 0.000000507 0.000000127 22 6 0.000000504 0.000000111 -0.000000174 23 6 0.000001107 -0.000000629 -0.000000164 24 6 0.000000562 -0.000000565 0.000000006 25 6 0.000000199 -0.000000834 -0.000000017 26 6 0.000000630 -0.000001187 -0.000000099 27 6 0.000000352 -0.000001432 -0.000000019 28 6 -0.000000415 -0.000001481 -0.000000017 29 6 -0.000000944 -0.000001095 0.000000171 30 6 -0.000000586 -0.000000946 0.000000012 31 6 -0.000000807 -0.000001651 0.000000154 32 1 0.000001119 0.000001426 -0.000000117 33 1 -0.000000685 0.000002394 0.000000035 34 1 0.000000616 -0.000000652 -0.000000123 35 1 -0.000001550 -0.000001372 0.000000228 36 1 -0.000000387 0.000000955 0.000000001 37 1 0.000001622 -0.000001095 -0.000000167 38 1 0.000001209 -0.000001300 -0.000000103 39 1 0.000000680 -0.000001789 -0.000000056 40 1 -0.000001479 -0.000001020 0.000000140 41 1 -0.000000933 -0.000000511 0.000000067 42 1 -0.000000302 0.000001852 -0.000000008 43 1 0.000000760 0.000002014 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000080 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 4.55D-13 DEPred=-3.17D-11 R=-1.43D-02 Trust test=-1.43D-02 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.06854360D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45920 0.54080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59883 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98043 -0.00000 -0.00000 -0.00000 -0.00000 2.98043 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 -0.00000 -0.00000 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0.02181 D91 0.00899 -0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 0.00000 -0.00000 0.00000 3.13401 D94 -0.00639 0.00000 0.00000 -0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 -0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 -0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D105 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 -0.00000 0.00000 -0.00000 -3.14001 D107 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D108 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 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 0.000023 0.000004 NO Predicted change in Energy=-3.105487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726256 5.241561 7.313088 2 9 0 -1.081847 8.017177 3.886818 3 9 0 3.941666 9.708346 4.064342 4 8 0 3.113912 5.632916 4.849585 5 1 0 3.282481 5.418425 3.910390 6 7 0 5.207437 7.486120 0.927567 7 7 0 4.350354 6.048714 2.434529 8 7 0 4.957704 7.084148 3.062219 9 7 0 2.066877 7.504838 8.473772 10 7 0 -0.539481 9.410689 15.374386 11 6 0 4.524219 6.338786 1.157624 12 6 0 5.457652 7.928352 2.149265 13 6 0 4.960711 7.154519 4.513452 14 6 0 3.562375 6.916843 5.053816 15 6 0 2.450006 8.030572 4.955221 16 6 0 1.092101 7.559612 4.616745 17 6 0 0.152601 8.435568 4.211244 18 6 0 0.395063 9.854190 4.354213 19 6 0 1.684738 10.264440 4.333325 20 6 0 2.693061 9.394714 4.472187 21 6 0 3.118955 7.538273 6.306812 22 6 0 2.337683 6.872031 7.368989 23 6 0 1.066158 5.465774 8.879139 24 6 0 1.345602 6.720379 9.345930 25 6 0 0.942365 7.281872 10.649964 26 6 0 0.409101 6.470527 11.659447 27 6 0 0.024237 7.012889 12.874892 28 6 0 0.175036 8.386307 13.099519 29 6 0 0.713316 9.206745 12.102119 30 6 0 1.092571 8.653103 10.889390 31 6 0 -0.220033 8.952811 14.357633 32 1 0 4.145226 5.699423 0.373724 33 1 0 5.983080 8.833403 2.414292 34 1 0 0.855993 6.507976 4.712376 35 1 0 -0.443577 10.491717 4.629309 36 1 0 3.764667 8.310635 6.711806 37 1 0 0.507941 4.673840 9.356469 38 1 0 0.300656 5.402579 11.506638 39 1 0 -0.386357 6.377469 13.651125 40 1 0 0.830762 10.269913 12.278291 41 1 0 1.509793 9.282262 10.112445 42 1 0 5.360182 8.120798 4.807214 43 1 0 5.603753 6.364741 4.909685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227697 0.000000 3 F 5.951014 5.303513 0.000000 4 O 2.854400 4.920978 4.232129 0.000000 5 H 3.745861 5.079511 4.343000 0.978013 0.000000 6 N 7.611278 6.970960 4.047200 4.816580 4.108290 7 N 5.598011 5.957583 4.026938 2.744845 1.927636 8 N 5.648652 6.166578 2.987140 2.949630 2.510059 9 N 2.566249 5.587227 5.273837 4.211307 5.162874 10 N 9.354128 11.584484 12.169075 11.763940 12.726696 11 C 6.849981 6.457048 4.488019 4.014697 3.157007 12 C 6.914278 6.766981 3.022270 4.248985 3.759343 13 C 4.686051 6.135908 2.786070 2.416388 2.488807 14 C 3.358901 4.913392 2.985869 1.375245 1.905523 15 C 3.723162 3.689940 2.415293 2.490117 2.933938 16 C 3.611894 2.338421 3.611402 2.802516 3.143467 17 C 4.722236 1.343193 3.999819 4.126948 4.357730 18 C 5.639447 2.402986 3.561416 5.045462 5.311325 19 C 5.840379 3.592152 2.339939 4.874432 5.120109 20 C 5.123877 4.060813 1.350450 3.804034 4.058806 21 C 2.868290 4.871598 3.227188 2.398734 3.203644 22 C 1.742240 5.012989 4.640920 2.912959 3.868788 23 C 1.714210 6.003903 7.032086 4.523111 5.440845 24 C 2.542488 6.113600 6.600202 4.952435 5.915377 25 C 3.988996 7.097764 7.632430 6.409295 7.373631 26 C 4.704900 8.064045 8.980429 7.375081 8.331334 27 C 6.080142 9.111394 10.011869 8.709533 9.670614 28 C 6.765980 9.305368 9.877738 9.180391 10.144192 29 C 6.299488 8.492871 8.676388 8.434120 9.383838 30 C 4.982981 7.359926 7.470753 7.048872 7.997830 31 C 8.196769 10.547801 11.128450 10.608481 11.571706 32 H 7.363140 6.710895 5.452850 4.593622 3.651204 33 H 7.417553 7.262765 2.766869 4.940232 4.603652 34 H 3.020740 2.591227 4.492627 2.425440 2.778156 35 H 6.282912 2.661209 4.490347 6.025961 6.335507 36 H 3.733078 5.617418 2.998999 3.325888 4.055282 37 H 2.445813 6.604726 8.071141 5.293667 6.157293 38 H 4.432169 8.173684 9.337256 7.230755 8.160547 39 H 6.776735 9.925424 11.033265 9.501229 10.452850 40 H 7.123164 8.896613 8.801252 9.049873 9.978459 41 H 4.920418 6.861157 6.532618 6.602168 7.519119 42 H 5.270183 6.508272 2.254851 3.352176 3.524763 43 H 4.698176 6.962330 3.828424 2.595859 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618688 6.149697 0.000000 10 N 15.666577 14.235634 13.682884 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805398 15.401103 12 C 1.323149 2.200119 1.340192 7.188610 14.596807 13 C 3.609627 2.432542 1.452941 4.917432 12.381532 14 C 4.478419 2.869708 2.437497 3.778671 11.382384 15 C 4.911400 3.727328 3.281421 3.578182 10.927066 16 C 5.527335 4.202511 4.193507 3.978674 11.037001 17 C 6.102077 5.145378 5.122070 4.764437 11.227003 18 C 6.364637 5.814737 5.491818 5.028437 11.068617 19 C 5.632731 5.336973 4.737328 4.990465 11.295180 20 C 4.746488 4.253750 3.529211 4.469499 11.371347 21 C 5.770681 4.327784 3.756942 2.409087 9.955451 22 C 7.078454 5.392364 5.045569 1.301664 8.877458 23 C 9.190184 7.256636 7.183301 2.307281 7.767153 24 C 9.293491 7.566184 7.257040 1.377053 6.865391 25 C 10.618736 8.979334 8.586961 2.459685 5.389610 26 C 11.799522 10.040444 9.745699 3.737184 4.831680 27 C 13.031811 11.342227 10.983293 4.876910 3.509229 28 C 13.201963 11.689296 11.194504 5.074799 2.595171 29 C 12.166688 10.801089 10.209801 4.230073 3.509818 30 C 10.841213 9.427654 8.869356 2.846575 4.832466 31 C 14.559371 13.095138 12.565319 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555106 16.147441 33 H 2.151080 3.228111 2.128638 7.336145 14.520369 34 H 5.849497 4.196435 4.458590 4.075301 11.137844 35 H 7.393948 6.894862 6.575799 5.477565 10.799745 36 H 6.018209 4.873851 4.030769 2.576106 9.735302 37 H 10.051894 8.035401 8.076357 3.350222 7.729823 38 H 11.846282 9.955939 9.788973 4.091126 5.632961 39 H 13.943048 12.180170 11.882059 5.839033 3.491919 40 H 12.479733 11.274117 10.588519 4.862919 3.493084 41 H 10.062837 8.801990 8.150183 2.480892 5.648366 42 H 3.934185 3.308009 2.069213 4.966781 12.171071 43 H 4.155939 2.792361 2.085200 5.148983 12.511078 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054578 3.612706 1.517837 0.000000 15 C 4.646099 4.114580 2.695602 1.577174 0.000000 16 C 5.023482 5.028167 3.891133 2.589678 1.476575 17 C 5.729932 5.714244 4.985011 3.826618 2.448590 18 C 6.294932 5.848115 5.306479 4.375993 2.812398 19 C 5.792969 4.945938 4.520626 3.905257 2.441835 20 C 4.866021 3.897326 3.187854 2.689581 1.467407 21 C 5.470619 4.786112 2.599130 1.467241 1.586395 22 C 6.606538 6.172158 3.887694 2.619524 2.679759 23 C 8.505417 8.404803 6.089223 4.792681 4.887776 24 C 8.791904 8.376165 6.050648 4.834762 4.713241 25 C 10.189386 9.647157 7.336219 6.189876 5.938318 26 C 11.280064 10.865390 8.500015 7.333260 7.179532 27 C 12.569750 12.058157 9.710949 8.584689 8.345132 28 C 12.873096 12.166504 9.906591 8.852499 8.463547 29 C 11.938599 11.099654 8.935316 7.939734 7.448331 30 C 10.575421 9.796376 7.606632 6.570271 6.119194 31 C 14.268191 13.502958 11.268623 10.247575 9.817586 32 H 1.080240 3.137377 4.463145 4.870840 5.412775 33 H 3.151287 1.079551 2.875823 4.062032 4.425321 34 H 5.110848 5.455481 4.160085 2.758307 2.217690 35 H 7.347001 6.895358 6.352688 5.385869 3.812647 36 H 5.942563 4.881508 2.756790 2.175434 2.211868 37 H 9.280279 9.329270 7.031056 5.733537 5.866025 38 H 11.216820 10.978824 8.584292 7.387200 7.378829 39 H 13.423965 12.994248 10.615650 9.476135 9.294970 40 H 12.359799 11.379288 9.330321 8.420085 7.827130 41 H 9.896446 8.990601 6.912659 5.949625 5.389591 42 H 4.146554 2.666689 1.086079 2.177712 2.915333 43 H 3.904361 3.175869 1.092818 2.119626 3.566957 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741096 4.073782 3.658363 2.644543 22 C 3.098239 4.146153 4.664324 4.598917 3.857679 23 C 4.748982 5.607451 6.339046 6.638845 6.124101 24 C 4.809757 5.543477 5.970053 6.148300 5.720235 25 C 6.041464 6.588767 6.822963 7.024725 6.759731 26 C 7.159067 7.707329 8.050827 8.348239 8.088514 27 C 8.344832 8.780621 8.989576 9.289145 9.132424 28 C 8.572157 8.888440 8.870370 9.091356 9.043683 29 C 7.673809 7.948273 7.781421 7.900414 7.884833 30 C 6.367244 6.747481 6.681142 6.777098 6.655227 31 C 9.927114 10.166396 10.062765 10.287627 10.315204 32 H 5.548433 6.176900 6.868050 6.524709 5.706256 33 H 5.513168 6.114065 6.002602 4.919990 3.920998 34 H 1.082049 2.112227 3.396746 3.865426 3.430127 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477920 4.394934 4.392612 3.714921 2.709144 37 H 5.579776 6.383589 7.202175 7.607341 7.135658 38 H 7.262906 7.902135 8.425137 8.775523 8.434705 39 H 9.230565 9.676653 9.956444 10.306279 10.140981 40 H 8.131009 8.300722 7.946928 7.990732 8.072756 41 H 5.774487 6.114167 5.892958 5.864598 5.764138 42 H 4.309028 5.251014 5.278471 4.281198 2.974666 43 H 4.676380 5.872920 6.294064 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093775 4.721088 3.028426 2.508350 1.400610 27 C 7.279628 5.973847 4.409672 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950451 3.765419 2.422056 30 C 5.133137 4.137118 3.768404 2.486305 1.400057 31 C 8.829806 7.727400 6.620243 5.705448 4.229660 32 H 6.295724 7.319559 9.048609 9.454138 10.879502 33 H 5.003228 6.456386 8.792684 8.603411 9.779690 34 H 2.953767 3.063582 4.300264 4.664189 5.988433 35 H 4.922244 5.323850 6.752811 6.298466 6.962199 36 H 1.085130 2.130201 4.480236 3.914000 4.953062 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288258 4.840342 2.737470 2.738096 2.162736 39 H 8.220317 6.865146 5.070783 4.653168 3.404471 40 H 6.953865 6.157732 5.889771 4.632817 3.404746 41 H 4.484835 3.744485 4.035274 2.679132 2.147664 42 H 2.758845 4.154228 6.486013 6.219161 7.372830 43 H 3.082752 4.119797 6.095447 6.159431 7.451205 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913050 13.228263 13.598809 12.713558 11.341171 33 H 11.051033 12.175641 12.169936 11.034663 9.786566 34 H 6.961531 8.220306 8.621833 7.868420 6.543168 35 H 8.143701 8.961626 8.749851 7.670231 6.702900 36 H 6.254996 7.325202 7.327622 6.258533 4.970874 37 H 2.922595 4.252579 5.282392 5.303584 4.304204 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613344 9.735871 9.783586 8.717126 7.449074 43 H 8.517915 9.746569 10.031504 9.150107 7.832255 31 32 33 34 35 31 C 0.000000 32 H 15.006323 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008299 5.504245 6.080775 0.000000 35 H 9.851827 7.882462 6.997016 4.191178 0.000000 36 H 8.645744 6.865460 4.864491 3.963293 5.177184 37 H 6.622023 9.745325 9.771025 5.005277 7.556395 38 H 4.582951 11.781791 11.257498 6.905962 8.587833 39 H 2.675670 14.045796 13.147919 9.025614 9.915820 40 H 2.676301 13.175499 11.220892 8.449609 7.757581 41 H 4.595917 10.706303 8.914782 6.106134 5.945016 42 H 11.092409 5.195672 2.573302 4.785176 6.271883 43 H 11.396416 4.810914 3.530604 4.754016 7.326714 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591402 2.279749 0.000000 39 H 8.313981 4.705974 2.453818 0.000000 40 H 6.590321 6.321178 4.956552 4.303159 0.000000 41 H 4.194385 4.776270 4.296246 4.955347 2.475364 42 H 2.491822 7.491427 8.824387 10.690027 8.997296 43 H 3.227441 6.971394 8.518707 10.596903 9.608754 41 42 43 41 H 0.000000 42 H 6.657324 0.000000 43 H 7.234718 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258417 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8527077707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185603648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000010 -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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2776 150. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1950 1825. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001364 -0.000000229 -0.000000081 2 9 -0.000000175 -0.000001634 0.000000052 3 9 -0.000001385 0.000001091 0.000000168 4 8 0.000001065 0.000000552 -0.000000082 5 1 0.000001210 0.000000806 -0.000000130 6 7 0.000000042 0.000002011 0.000000024 7 7 0.000000845 0.000001498 -0.000000070 8 7 0.000000283 0.000001715 -0.000000053 9 7 0.000000023 -0.000000106 -0.000000057 10 7 -0.000001041 -0.000001939 0.000000113 11 6 0.000000698 0.000001635 -0.000000062 12 6 -0.000000200 0.000002090 0.000000007 13 6 0.000000300 0.000001674 -0.000000092 14 6 0.000000464 0.000000938 0.000000008 15 6 -0.000000328 0.000000365 -0.000000070 16 6 -0.000000033 -0.000000467 -0.000000023 17 6 -0.000000554 -0.000001039 0.000000090 18 6 -0.000001387 -0.000001048 0.000000126 19 6 -0.000001297 0.000000034 0.000000127 20 6 -0.000000824 0.000000390 0.000000028 21 6 -0.000000024 0.000000534 0.000000123 22 6 0.000000438 0.000000043 -0.000000107 23 6 0.000001203 -0.000000707 -0.000000109 24 6 0.000000470 -0.000000644 -0.000000019 25 6 0.000000190 -0.000000863 -0.000000019 26 6 0.000000655 -0.000001237 -0.000000023 27 6 0.000000364 -0.000001481 -0.000000012 28 6 -0.000000457 -0.000001430 0.000000068 29 6 -0.000000951 -0.000001100 0.000000075 30 6 -0.000000617 -0.000000776 0.000000067 31 6 -0.000000718 -0.000001754 0.000000004 32 1 0.000001030 0.000001454 -0.000000108 33 1 -0.000000682 0.000002368 0.000000055 34 1 0.000000604 -0.000000631 -0.000000031 35 1 -0.000001674 -0.000001299 0.000000121 36 1 -0.000000411 0.000000912 0.000000008 37 1 0.000001652 -0.000001056 -0.000000145 38 1 0.000001281 -0.000001296 -0.000000095 39 1 0.000000731 -0.000001784 -0.000000052 40 1 -0.000001545 -0.000001017 0.000000116 41 1 -0.000000980 -0.000000526 0.000000075 42 1 -0.000000299 0.000001921 0.000000036 43 1 0.000000668 0.000002033 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000067 Search for a local minimum. Step number 207 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 3.41D-11 DEPred=-3.11D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.10931496D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39782 0.60218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 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0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 -0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 -0.00000 0.00000 0.00000 -3.14021 D99 3.12474 0.00000 -0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 0.00000 0.00000 -3.13981 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.738172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726269 5.241553 7.313091 2 9 0 -1.081850 8.017209 3.886856 3 9 0 3.941675 9.708343 4.064337 4 8 0 3.113905 5.632914 4.849577 5 1 0 3.282473 5.418424 3.910381 6 7 0 5.207432 7.486113 0.927559 7 7 0 4.350351 6.048706 2.434521 8 7 0 4.957701 7.084139 3.062211 9 7 0 2.066882 7.504835 8.473770 10 7 0 -0.539510 9.410695 15.374369 11 6 0 4.524213 6.338779 1.157616 12 6 0 5.457649 7.928344 2.149257 13 6 0 4.960712 7.154509 4.513444 14 6 0 3.562375 6.916838 5.053811 15 6 0 2.450014 8.030574 4.955226 16 6 0 1.092103 7.559625 4.616758 17 6 0 0.152605 8.435590 4.211273 18 6 0 0.395077 9.854209 4.354251 19 6 0 1.684754 10.264450 4.333351 20 6 0 2.693074 9.394717 4.472196 21 6 0 3.118966 7.538266 6.306812 22 6 0 2.337692 6.872025 7.368989 23 6 0 1.066168 5.465768 8.879140 24 6 0 1.345608 6.720375 9.345928 25 6 0 0.942365 7.281870 10.649959 26 6 0 0.409131 6.470520 11.659455 27 6 0 0.024260 7.012885 12.874897 28 6 0 0.175021 8.386310 13.099508 29 6 0 0.713271 9.206753 12.102096 30 6 0 1.092534 8.653108 10.889370 31 6 0 -0.220055 8.952816 14.357618 32 1 0 4.145220 5.699416 0.373717 33 1 0 5.983078 8.833394 2.414285 34 1 0 0.855990 6.507990 4.712383 35 1 0 -0.443556 10.491740 4.629362 36 1 0 3.764685 8.310621 6.711807 37 1 0 0.507951 4.673835 9.356470 38 1 0 0.300717 5.402568 11.506658 39 1 0 -0.386310 6.377461 13.651140 40 1 0 0.830688 10.269926 12.278255 41 1 0 1.509733 9.282270 10.112415 42 1 0 5.360186 8.120786 4.807207 43 1 0 5.603751 6.364729 4.909676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227704 0.000000 3 F 5.951020 5.303512 0.000000 4 O 2.854400 4.920981 4.232130 0.000000 5 H 3.745863 5.079522 4.343001 0.978013 0.000000 6 N 7.611279 6.970980 4.047199 4.816579 4.108289 7 N 5.598013 5.957607 4.026942 2.744845 1.927636 8 N 5.648651 6.166591 2.987141 2.949630 2.510058 9 N 2.566249 5.587201 5.273841 4.211308 5.162876 10 N 9.354127 11.584424 12.169077 11.763941 12.726696 11 C 6.849983 6.457075 4.488022 4.014697 3.157006 12 C 6.914277 6.766993 3.022268 4.248984 3.759341 13 C 4.686048 6.135912 2.786073 2.416388 2.488807 14 C 3.358900 4.913393 2.985872 1.375244 1.905523 15 C 3.723167 3.689940 2.415294 2.490118 2.933942 16 C 3.611902 2.338421 3.611401 2.802517 3.143474 17 C 4.722242 1.343193 3.999818 4.126951 4.357740 18 C 5.639451 2.402986 3.561416 5.045464 5.311334 19 C 5.840382 3.592151 2.339939 4.874432 5.120115 20 C 5.123882 4.060813 1.350450 3.804035 4.058810 21 C 2.868290 4.871594 3.227194 2.398734 3.203646 22 C 1.742240 5.012979 4.640925 2.912960 3.868789 23 C 1.714210 6.003893 7.032091 4.523112 5.440846 24 C 2.542488 6.113575 6.600207 4.952436 5.915378 25 C 3.988996 7.097727 7.632434 6.409296 7.373631 26 C 4.704901 8.064029 8.980433 7.375081 8.331335 27 C 6.080142 9.111367 10.011873 8.709534 9.670615 28 C 6.765980 9.305316 9.877741 9.180391 10.144193 29 C 6.299487 8.492799 8.676390 8.434121 9.383838 30 C 4.982980 7.359858 7.470756 7.048873 7.997830 31 C 8.196768 10.547744 11.128453 10.608482 11.571706 32 H 7.363143 6.710929 5.452853 4.593622 3.651203 33 H 7.417550 7.262770 2.766864 4.940231 4.603650 34 H 3.020750 2.591227 4.492625 2.425440 2.778161 35 H 6.282914 2.661210 4.490347 6.025961 6.335515 36 H 3.733076 5.617414 2.999008 3.325888 4.055283 37 H 2.445813 6.604718 8.071147 5.293668 6.157294 38 H 4.432170 8.173691 9.337260 7.230755 8.160548 39 H 6.776735 9.925411 11.033269 9.501229 10.452851 40 H 7.123163 8.896523 8.801254 9.049874 9.978458 41 H 4.920416 6.861069 6.532621 6.602169 7.519118 42 H 5.270180 6.508272 2.254854 3.352176 3.524762 43 H 4.698169 6.962335 3.828427 2.595862 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618691 6.149698 0.000000 10 N 15.666578 14.235637 13.682888 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401104 12 C 1.323149 2.200119 1.340192 7.188611 14.596810 13 C 3.609627 2.432542 1.452941 4.917434 12.381539 14 C 4.478420 2.869710 2.437498 3.778672 11.382386 15 C 4.911404 3.727336 3.281424 3.578176 10.927055 16 C 5.527344 4.202525 4.193514 3.978660 11.036974 17 C 6.102095 5.145399 5.122081 4.764414 11.226958 18 C 6.364657 5.814758 5.491830 5.028412 11.068566 19 C 5.632747 5.336990 4.737337 4.990447 11.295146 20 C 4.746496 4.253761 3.529217 4.469493 11.371334 21 C 5.770683 4.327787 3.756943 2.409088 9.955452 22 C 7.078455 5.392367 5.045570 1.301664 8.877458 23 C 9.190185 7.256637 7.183301 2.307281 7.767152 24 C 9.293492 7.566186 7.257041 1.377053 6.865391 25 C 10.618737 8.979336 8.586963 2.459685 5.389610 26 C 11.799521 10.040445 9.745697 3.737182 4.831680 27 C 13.031811 11.342228 10.983293 4.876908 3.509229 28 C 13.201964 11.689299 11.194508 5.074799 2.595171 29 C 12.166690 10.801093 10.209808 4.230075 3.509819 30 C 10.841215 9.427658 8.869362 2.846578 4.832466 31 C 14.559373 13.095141 12.565323 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147441 33 H 2.151080 3.228111 2.128638 7.336145 14.520373 34 H 5.849501 4.196445 4.458593 4.075291 11.137822 35 H 7.393971 6.894884 6.575811 5.477533 10.799678 36 H 6.018211 4.873853 4.030769 2.576109 9.735309 37 H 10.051895 8.035402 8.076357 3.350222 7.729820 38 H 11.846280 9.955938 9.788967 4.091122 5.632961 39 H 13.943047 12.180171 11.882056 5.839031 3.491919 40 H 12.479736 11.274122 10.588529 4.862922 3.493085 41 H 10.062840 8.801994 8.150193 2.480897 5.648367 42 H 3.934185 3.308009 2.069213 4.966783 12.171081 43 H 4.155939 2.792360 2.085199 5.148986 12.511090 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612705 1.517837 0.000000 15 C 4.646107 4.114581 2.695601 1.577173 0.000000 16 C 5.023496 5.028171 3.891134 2.589679 1.476576 17 C 5.729956 5.714254 4.985015 3.826619 2.448590 18 C 6.294958 5.848127 5.306482 4.375993 2.812398 19 C 5.792988 4.945947 4.520627 3.905257 2.441834 20 C 4.866033 3.897329 3.187855 2.689582 1.467407 21 C 5.470623 4.786112 2.599128 1.467242 1.586395 22 C 6.606540 6.172158 3.887694 2.619524 2.679758 23 C 8.505419 8.404802 6.089221 4.792681 4.887776 24 C 8.791905 8.376166 6.050649 4.834762 4.713237 25 C 10.189388 9.647158 7.336222 6.189877 5.938312 26 C 11.280065 10.865387 8.500012 7.333258 7.179530 27 C 12.569752 12.058156 9.710948 8.584688 8.345128 28 C 12.873097 12.166506 9.906597 8.852500 8.463537 29 C 11.938600 11.099660 8.935328 7.939737 7.448316 30 C 10.575423 9.796381 7.606643 6.570274 6.119180 31 C 14.268193 13.502961 11.268630 10.247576 9.817575 32 H 1.080240 3.137377 4.463145 4.870842 5.412786 33 H 3.151287 1.079552 2.875823 4.062030 4.425319 34 H 5.110857 5.455482 4.160085 2.758306 2.217690 35 H 7.347029 6.895371 6.352689 5.385867 3.812646 36 H 5.942565 4.881509 2.756787 2.175434 2.211869 37 H 9.280281 9.329269 7.031055 5.733537 5.866026 38 H 11.216821 10.978818 8.584282 7.387196 7.378832 39 H 13.423966 12.994245 10.615646 9.476134 9.294968 40 H 12.359800 11.379296 9.330338 8.420090 7.827111 41 H 9.896447 8.990609 6.912677 5.949629 5.389571 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904359 3.175870 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639112 3.741093 4.073777 3.658359 2.644544 22 C 3.098234 4.146144 4.664314 4.598910 3.857678 23 C 4.748979 5.607443 6.339038 6.638840 6.124101 24 C 4.809746 5.543456 5.970031 6.148286 5.720231 25 C 6.041446 6.588738 6.822931 7.024703 6.759723 26 C 7.159062 7.707316 8.050810 8.348228 8.088511 27 C 8.344822 8.780600 8.989551 9.289129 9.132418 28 C 8.572134 8.888400 8.870325 9.091326 9.043671 29 C 7.673774 7.948215 7.781359 7.900373 7.884815 30 C 6.367209 6.747426 6.681083 6.777059 6.655211 31 C 9.927089 10.166353 10.062716 10.287595 10.315191 32 H 5.548451 6.176930 6.868081 6.524732 5.706270 33 H 5.513168 6.114069 6.002607 4.919993 3.920996 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394931 4.392607 3.714918 2.709146 37 H 5.579775 6.383583 7.202168 7.607337 7.135659 38 H 7.262913 7.902140 8.425138 8.775522 8.434707 39 H 9.230561 9.676643 9.956429 10.306269 10.140979 40 H 8.130965 8.300650 7.946850 7.990680 8.072734 41 H 5.774440 6.114094 5.892879 5.864545 5.764114 42 H 4.309026 5.251014 5.278469 4.281196 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451624 6.309442 5.209147 4.270242 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829807 7.727400 6.620242 5.705447 4.229659 32 H 6.295728 7.319563 9.048612 9.454140 10.879503 33 H 5.003226 6.456385 8.792682 8.603410 9.779691 34 H 2.953767 3.063579 4.300263 4.664181 5.988419 35 H 4.922236 5.323836 6.752797 6.298436 6.962156 36 H 1.085130 2.130201 4.480236 3.914002 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288253 4.840339 2.737474 2.738095 2.162735 39 H 8.220315 6.865144 5.070785 4.653168 3.404471 40 H 6.953870 6.157735 5.889768 4.632817 3.404746 41 H 4.484840 3.744488 4.035270 2.679132 2.147664 42 H 2.758843 4.154227 6.486012 6.219163 7.372834 43 H 3.082749 4.119795 6.095444 6.159432 7.451210 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228266 13.598810 12.713558 11.341170 33 H 11.051028 12.175638 12.169938 11.034670 9.786572 34 H 6.961530 8.220300 8.621814 7.868389 6.543138 35 H 8.143677 8.961591 8.749791 7.670149 6.702823 36 H 6.254992 7.325201 7.327628 6.258545 4.970887 37 H 2.922598 4.252580 5.282390 5.303580 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735871 9.783593 8.717141 7.449089 43 H 8.517910 9.746567 10.031513 9.150126 7.832273 31 32 33 34 35 31 C 0.000000 32 H 15.006323 0.000000 33 H 13.458690 4.166948 0.000000 34 H 10.008278 5.504257 6.080773 0.000000 35 H 9.851762 7.882496 6.997021 4.191179 0.000000 36 H 8.645750 6.865464 4.864490 3.963293 5.177176 37 H 6.622020 9.745328 9.771023 5.005278 7.556384 38 H 4.582951 11.781796 11.257489 6.905973 8.587830 39 H 2.675669 14.045799 13.147913 9.025615 9.915797 40 H 2.676301 13.175497 11.220903 8.449570 7.757478 41 H 4.595917 10.706301 8.914792 6.106092 5.944916 42 H 11.092418 5.195672 2.573301 4.785174 6.271879 43 H 11.396426 4.810912 3.530605 4.754018 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591392 2.279760 0.000000 39 H 8.313976 4.705978 2.453819 0.000000 40 H 6.590338 6.321172 4.956552 4.303159 0.000000 41 H 4.194407 4.776264 4.296245 4.955347 2.475364 42 H 2.491820 7.491426 8.824375 10.690021 8.997318 43 H 3.227436 6.971391 8.518691 10.596895 9.608781 41 42 43 41 H 0.000000 42 H 6.657348 0.000000 43 H 7.234745 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258421 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529094457 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8187620347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000015 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3226. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3226. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 756 599. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001315 -0.000000224 -0.000000220 2 9 -0.000000339 -0.000001709 -0.000000063 3 9 -0.000000971 0.000001187 0.000000084 4 8 0.000001058 0.000000609 -0.000000058 5 1 0.000001236 0.000000810 -0.000000150 6 7 0.000000035 0.000001875 0.000000130 7 7 0.000000821 0.000001369 -0.000000077 8 7 0.000000273 0.000001811 0.000000096 9 7 0.000000102 -0.000000191 0.000000040 10 7 -0.000000959 -0.000001983 0.000000038 11 6 0.000000744 0.000001703 -0.000000302 12 6 -0.000000185 0.000002181 -0.000000082 13 6 0.000000169 0.000001592 0.000000054 14 6 0.000000630 0.000001324 0.000000054 15 6 -0.000000438 -0.000000217 -0.000000039 16 6 0.000000120 -0.000000514 0.000000032 17 6 -0.000000312 -0.000000677 0.000000159 18 6 -0.000001290 -0.000001061 0.000000126 19 6 -0.000001783 0.000000068 0.000000092 20 6 -0.000001035 0.000000268 0.000000245 21 6 -0.000000059 0.000000467 -0.000000128 22 6 0.000000401 0.000000088 0.000000031 23 6 0.000001132 -0.000000784 -0.000000057 24 6 0.000000545 -0.000000441 -0.000000121 25 6 0.000000142 -0.000000933 -0.000000007 26 6 0.000000552 -0.000001217 -0.000000034 27 6 0.000000264 -0.000001661 -0.000000145 28 6 -0.000000402 -0.000001394 0.000000027 29 6 -0.000000764 -0.000001092 0.000000023 30 6 -0.000000527 -0.000000717 0.000000080 31 6 -0.000000835 -0.000001651 0.000000238 32 1 0.000001040 0.000001454 -0.000000068 33 1 -0.000000727 0.000002366 0.000000042 34 1 0.000000598 -0.000000555 -0.000000025 35 1 -0.000001577 -0.000001386 0.000000070 36 1 -0.000000444 0.000000932 -0.000000001 37 1 0.000001643 -0.000001070 -0.000000136 38 1 0.000001156 -0.000001260 -0.000000143 39 1 0.000000614 -0.000001769 -0.000000064 40 1 -0.000001418 -0.000001017 0.000000180 41 1 -0.000000886 -0.000000559 0.000000141 42 1 -0.000000285 0.000001922 0.000000023 43 1 0.000000646 0.000002056 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000111 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -6.00D-11 DEPred=-2.74D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.67558807D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32499 0.67501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 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0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.048057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726269 5.241556 7.313094 2 9 0 -1.081843 8.017184 3.886822 3 9 0 3.941676 9.708344 4.064353 4 8 0 3.113910 5.632915 4.849586 5 1 0 3.282475 5.418427 3.910389 6 7 0 5.207428 7.486122 0.927564 7 7 0 4.350340 6.048718 2.434525 8 7 0 4.957699 7.084146 3.062216 9 7 0 2.066879 7.504838 8.473773 10 7 0 -0.539498 9.410690 15.374380 11 6 0 4.524202 6.338792 1.157620 12 6 0 5.457650 7.928350 2.149262 13 6 0 4.960712 7.154513 4.513449 14 6 0 3.562377 6.916840 5.053817 15 6 0 2.450010 8.030573 4.955226 16 6 0 1.092104 7.559616 4.616753 17 6 0 0.152607 8.435573 4.211246 18 6 0 0.395072 9.854194 4.354210 19 6 0 1.684748 10.264443 4.333323 20 6 0 2.693069 9.394714 4.472191 21 6 0 3.118961 7.538271 6.306815 22 6 0 2.337689 6.872028 7.368992 23 6 0 1.066168 5.465770 8.879143 24 6 0 1.345607 6.720377 9.345932 25 6 0 0.942366 7.281871 10.649964 26 6 0 0.409111 6.470524 11.659451 27 6 0 0.024243 7.012888 12.874894 28 6 0 0.175029 8.386308 13.099516 29 6 0 0.713300 9.206747 12.102113 30 6 0 1.092560 8.653104 10.889385 31 6 0 -0.220045 8.952813 14.357628 32 1 0 4.145203 5.699434 0.373720 33 1 0 5.983085 8.833396 2.414290 34 1 0 0.855992 6.507981 4.712388 35 1 0 -0.443568 10.491725 4.629298 36 1 0 3.764676 8.310630 6.711808 37 1 0 0.507954 4.673835 9.356475 38 1 0 0.300677 5.402575 11.506646 39 1 0 -0.386345 6.377466 13.651130 40 1 0 0.830735 10.269917 12.278281 41 1 0 1.509774 9.282264 10.112438 42 1 0 5.360187 8.120790 4.807213 43 1 0 5.603752 6.364732 4.909678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227709 0.000000 3 F 5.951012 5.303516 0.000000 4 O 2.854398 4.920975 4.232128 0.000000 5 H 3.745860 5.079504 4.342999 0.978013 0.000000 6 N 7.611277 6.970951 4.047202 4.816580 4.108291 7 N 5.598008 5.957569 4.026935 2.744844 1.927635 8 N 5.648650 6.166571 2.987138 2.949630 2.510058 9 N 2.566249 5.587224 5.273830 4.211307 5.162873 10 N 9.354128 11.584472 12.169068 11.763940 12.726694 11 C 6.849979 6.457033 4.488018 4.014697 3.157007 12 C 6.914277 6.766976 3.022272 4.248986 3.759344 13 C 4.686048 6.135905 2.786068 2.416387 2.488807 14 C 3.358899 4.913390 2.985867 1.375244 1.905522 15 C 3.723165 3.689939 2.415292 2.490118 2.933937 16 C 3.611900 2.338421 3.611404 2.802515 3.143464 17 C 4.722247 1.343193 3.999821 4.126947 4.357724 18 C 5.639460 2.402985 3.561416 5.045461 5.311318 19 C 5.840390 3.592153 2.339939 4.874432 5.120106 20 C 5.123880 4.060813 1.350450 3.804033 4.058803 21 C 2.868290 4.871599 3.227183 2.398734 3.203644 22 C 1.742240 5.012992 4.640915 2.912959 3.868787 23 C 1.714210 6.003910 7.032082 4.523110 5.440843 24 C 2.542488 6.113600 6.600197 4.952434 5.915375 25 C 3.988996 7.097760 7.632424 6.409294 7.373629 26 C 4.704900 8.064047 8.980423 7.375080 8.331332 27 C 6.080142 9.111393 10.011863 8.709532 9.670612 28 C 6.765980 9.305360 9.877732 9.180390 10.144191 29 C 6.299488 8.492856 8.676382 8.434119 9.383836 30 C 4.982981 7.359913 7.470747 7.048871 7.997828 31 C 8.196769 10.547791 11.128444 10.608480 11.571704 32 H 7.363138 6.710875 5.452848 4.593621 3.651204 33 H 7.417552 7.262765 2.766874 4.940234 4.603653 34 H 3.020742 2.591227 4.492629 2.425440 2.778156 35 H 6.282931 2.661206 4.490346 6.025962 6.335502 36 H 3.733077 5.617419 2.998992 3.325888 4.055282 37 H 2.445813 6.604736 8.071138 5.293665 6.157291 38 H 4.432168 8.173693 9.337251 7.230753 8.160545 39 H 6.776734 9.925428 11.033259 9.501228 10.452848 40 H 7.123164 8.896592 8.801246 9.049873 9.978457 41 H 4.920418 6.861137 6.532612 6.602168 7.519117 42 H 5.270180 6.508272 2.254848 3.352175 3.524763 43 H 4.698170 6.962327 3.828421 2.595858 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618685 6.149697 0.000000 10 N 15.666576 14.235632 13.682886 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805395 15.401100 12 C 1.323149 2.200119 1.340192 7.188611 14.596810 13 C 3.609627 2.432542 1.452941 4.917435 12.381537 14 C 4.478419 2.869706 2.437497 3.778671 11.382385 15 C 4.911399 3.727323 3.281419 3.578179 10.927061 16 C 5.527333 4.202503 4.193504 3.978668 11.036990 17 C 6.102069 5.145365 5.122063 4.764435 11.226995 18 C 6.364623 5.814721 5.491810 5.028441 11.068617 19 C 5.632720 5.336961 4.737321 4.990468 11.295181 20 C 4.746484 4.253742 3.529208 4.469497 11.371344 21 C 5.770680 4.327781 3.756941 2.409088 9.955452 22 C 7.078453 5.392362 5.045568 1.301664 8.877458 23 C 9.190183 7.256633 7.183300 2.307281 7.767153 24 C 9.293490 7.566181 7.257040 1.377053 6.865391 25 C 10.618735 8.979331 8.586962 2.459685 5.389610 26 C 11.799521 10.040442 9.745698 3.737184 4.831680 27 C 13.031810 11.342224 10.983293 4.876910 3.509229 28 C 13.201962 11.689294 11.194506 5.074799 2.595171 29 C 12.166687 10.801087 10.209804 4.230074 3.509818 30 C 10.841212 9.427652 8.869358 2.846576 4.832466 31 C 14.559370 13.095136 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555102 16.147434 33 H 2.151080 3.228111 2.128638 7.336148 14.520375 34 H 5.849500 4.196433 4.458591 4.075290 11.137827 35 H 7.393932 6.894845 6.575791 5.477575 10.799751 36 H 6.018208 4.873849 4.030768 2.576109 9.735307 37 H 10.051893 8.035398 8.076356 3.350222 7.729821 38 H 11.846280 9.955936 9.788970 4.091125 5.632961 39 H 13.943047 12.180168 11.882058 5.839033 3.491919 40 H 12.479733 11.274115 10.588523 4.862920 3.493084 41 H 10.062836 8.801987 8.150186 2.480894 5.648366 42 H 3.934185 3.308009 2.069213 4.966783 12.171078 43 H 4.155938 2.792363 2.085200 5.148988 12.511089 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054577 3.612707 1.517837 0.000000 15 C 4.646095 4.114581 2.695602 1.577175 0.000000 16 C 5.023475 5.028167 3.891132 2.589678 1.476575 17 C 5.729919 5.714240 4.985009 3.826618 2.448590 18 C 6.294914 5.848107 5.306477 4.375993 2.812398 19 C 5.792955 4.945932 4.520625 3.905259 2.441837 20 C 4.866014 3.897324 3.187853 2.689581 1.467406 21 C 5.470617 4.786112 2.599130 1.467241 1.586395 22 C 6.606535 6.172158 3.887695 2.619523 2.679759 23 C 8.505415 8.404802 6.089221 4.792680 4.887777 24 C 8.791901 8.376166 6.050649 4.834761 4.713239 25 C 10.189383 9.647158 7.336221 6.189876 5.938315 26 C 11.280061 10.865389 8.500015 7.333259 7.179530 27 C 12.569747 12.058158 9.710950 8.584688 8.345129 28 C 12.873092 12.166506 9.906596 8.852499 8.463543 29 C 11.938596 11.099657 8.935323 7.939735 7.448325 30 C 10.575418 9.796379 7.606638 6.570271 6.119188 31 C 14.268188 13.502960 11.268629 10.247575 9.817581 32 H 1.080240 3.137377 4.463145 4.870839 5.412770 33 H 3.151287 1.079551 2.875823 4.062034 4.425324 34 H 5.110848 5.455485 4.160085 2.758307 2.217690 35 H 7.346981 6.895349 6.352688 5.385871 3.812649 36 H 5.942561 4.881508 2.756790 2.175434 2.211868 37 H 9.280277 9.329269 7.031054 5.733536 5.866026 38 H 11.216818 10.978822 8.584290 7.387198 7.378829 39 H 13.423962 12.994248 10.615651 9.476134 9.294968 40 H 12.359795 11.379292 9.330330 8.420087 7.827123 41 H 9.896442 8.990605 6.912668 5.949626 5.389584 42 H 4.146554 2.666690 1.086079 2.177713 2.915335 43 H 3.904361 3.175869 1.092818 2.119625 3.566957 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446276 0.000000 19 C 2.783460 2.388959 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639113 3.741098 4.073787 3.658368 2.644544 22 C 3.098238 4.146156 4.664331 4.598923 3.857679 23 C 4.748983 5.607458 6.339058 6.638854 6.124103 24 C 4.809753 5.543478 5.970060 6.148307 5.720235 25 C 6.041457 6.588766 6.822969 7.024729 6.759729 26 C 7.159064 7.707332 8.050837 8.348247 8.088514 27 C 8.344827 8.780621 8.989583 9.289151 9.132423 28 C 8.572148 8.888435 8.870372 9.091358 9.043680 29 C 7.673797 7.948262 7.781418 7.900413 7.884829 30 C 6.367232 6.747472 6.681140 6.777098 6.655223 31 C 9.927104 10.166389 10.062765 10.287629 10.315201 32 H 5.548424 6.176883 6.868028 6.524691 5.706247 33 H 5.513171 6.114065 6.002599 4.919988 3.921000 34 H 1.082049 2.112227 3.396746 3.865428 3.430127 35 H 3.309941 2.181273 1.088778 2.160784 3.326650 36 H 3.477919 4.394936 4.392617 3.714926 2.709145 37 H 5.579778 6.383598 7.202188 7.607351 7.135660 38 H 7.262907 7.902143 8.425151 8.775533 8.434707 39 H 9.230562 9.676657 9.956455 10.306287 10.140981 40 H 8.130994 8.300706 7.946920 7.990728 8.072751 41 H 5.774472 6.114152 5.892950 5.864594 5.764132 42 H 4.309028 5.251015 5.278472 4.281200 2.974667 43 H 4.676379 5.872918 6.294063 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423816 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093774 4.721087 3.028426 2.508350 1.400610 27 C 7.279628 5.973847 4.409672 3.779569 2.421904 28 C 7.451624 6.309442 5.209148 4.270243 2.794440 29 C 6.492804 5.521956 4.950451 3.765419 2.422056 30 C 5.133139 4.137119 3.768404 2.486306 1.400057 31 C 8.829807 7.727400 6.620242 5.705448 4.229659 32 H 6.295721 7.319556 9.048606 9.454134 10.879497 33 H 5.003229 6.456387 8.792684 8.603413 9.779693 34 H 2.953764 3.063576 4.300259 4.664179 5.988420 35 H 4.922253 5.323863 6.752830 6.298480 6.962212 36 H 1.085130 2.130201 4.480236 3.914002 4.953065 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288257 4.840341 2.737470 2.738095 2.162736 39 H 8.220317 6.865145 5.070783 4.653168 3.404471 40 H 6.953868 6.157733 5.889770 4.632818 3.404746 41 H 4.484837 3.744487 4.035273 2.679132 2.147664 42 H 2.758845 4.154228 6.486012 6.219163 7.372833 43 H 3.082753 4.119798 6.095445 6.159434 7.451210 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913047 13.228258 13.598803 12.713552 11.341164 33 H 11.051034 12.175643 12.169941 11.034670 9.786571 34 H 6.961522 8.220295 8.621818 7.868401 6.543150 35 H 8.143720 8.961641 8.749860 7.670233 6.702903 36 H 6.254996 7.325204 7.327626 6.258539 4.970880 37 H 2.922595 4.252578 5.282391 5.303583 4.304203 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613344 9.735874 9.783591 8.717134 7.449082 43 H 8.517917 9.746573 10.031513 9.150119 7.832266 31 32 33 34 35 31 C 0.000000 32 H 15.006317 0.000000 33 H 13.458692 4.166948 0.000000 34 H 10.008282 5.504243 6.080780 0.000000 35 H 9.851834 7.882437 6.997012 4.191178 0.000000 36 H 8.645748 6.865457 4.864492 3.963290 5.177194 37 H 6.622021 9.745322 9.771025 5.005273 7.556417 38 H 4.582951 11.781789 11.257497 6.905957 8.587856 39 H 2.675669 14.045792 13.147920 9.025605 9.915839 40 H 2.676301 13.175491 11.220900 8.449588 7.757576 41 H 4.595917 10.706296 8.914789 6.106113 5.945012 42 H 11.092416 5.195672 2.573303 4.785177 6.271886 43 H 11.396426 4.810915 3.530603 4.754016 7.326715 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591400 2.279751 0.000000 39 H 8.313981 4.705974 2.453818 0.000000 40 H 6.590329 6.321177 4.956552 4.303159 0.000000 41 H 4.194393 4.776269 4.296246 4.955347 2.475364 42 H 2.491822 7.491425 8.824384 10.690027 8.997307 43 H 3.227443 6.971390 8.518705 10.596905 9.608770 41 42 43 41 H 0.000000 42 H 6.657335 0.000000 43 H 7.234732 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258421 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529695122 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8188221002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000019 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1768 1275. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001294 -0.000000268 -0.000000065 2 9 -0.000000252 -0.000001661 0.000000072 3 9 -0.000001248 0.000001112 0.000000027 4 8 0.000001059 0.000000604 -0.000000083 5 1 0.000001199 0.000000768 -0.000000108 6 7 -0.000000000 0.000002077 -0.000000093 7 7 0.000000986 0.000001425 -0.000000076 8 7 0.000000252 0.000001788 -0.000000105 9 7 0.000000081 -0.000000098 0.000000090 10 7 -0.000001035 -0.000001925 0.000000160 11 6 0.000000730 0.000001547 -0.000000017 12 6 -0.000000255 0.000002118 0.000000148 13 6 0.000000173 0.000001654 -0.000000006 14 6 0.000000421 0.000001098 -0.000000169 15 6 -0.000000188 -0.000000013 0.000000126 16 6 -0.000000007 -0.000000467 -0.000000120 17 6 -0.000000494 -0.000001041 -0.000000035 18 6 -0.000001251 -0.000000604 0.000000173 19 6 -0.000001623 -0.000000380 0.000000273 20 6 -0.000000909 0.000000673 -0.000000030 21 6 -0.000000031 0.000000606 0.000000021 22 6 0.000000437 0.000000032 -0.000000123 23 6 0.000001161 -0.000000684 -0.000000132 24 6 0.000000488 -0.000000658 -0.000000021 25 6 0.000000197 -0.000000878 -0.000000018 26 6 0.000000683 -0.000001247 -0.000000025 27 6 0.000000410 -0.000001387 0.000000035 28 6 -0.000000472 -0.000001407 0.000000125 29 6 -0.000001033 -0.000001119 0.000000165 30 6 -0.000000649 -0.000000797 0.000000045 31 6 -0.000000682 -0.000001820 -0.000000174 32 1 0.000001101 0.000001425 -0.000000105 33 1 -0.000000724 0.000002395 0.000000045 34 1 0.000000615 -0.000000664 -0.000000112 35 1 -0.000001587 -0.000001391 0.000000288 36 1 -0.000000380 0.000000929 0.000000048 37 1 0.000001636 -0.000001049 -0.000000161 38 1 0.000001299 -0.000001298 -0.000000085 39 1 0.000000761 -0.000001795 -0.000000055 40 1 -0.000001561 -0.000001024 0.000000092 41 1 -0.000001002 -0.000000508 0.000000046 42 1 -0.000000296 0.000001888 0.000000011 43 1 0.000000696 0.000002045 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000096 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 5.37D-11 DEPred=-5.05D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.85099209D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54608 0.45392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98043 0.00000 -0.00000 -0.00001 -0.00001 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 -0.00000 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-0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.034748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726237 5.241567 7.313076 2 9 0 -1.081860 8.017195 3.886842 3 9 0 3.941653 9.708350 4.064317 4 8 0 3.113910 5.632917 4.849578 5 1 0 3.282491 5.418422 3.910386 6 7 0 5.207451 7.486103 0.927566 7 7 0 4.350388 6.048691 2.434533 8 7 0 4.957713 7.084141 3.062220 9 7 0 2.066874 7.504838 8.473767 10 7 0 -0.539466 9.410686 15.374388 11 6 0 4.524254 6.338757 1.157628 12 6 0 5.457650 7.928349 2.149263 13 6 0 4.960710 7.154524 4.513452 14 6 0 3.562371 6.916846 5.053809 15 6 0 2.450004 8.030572 4.955213 16 6 0 1.092096 7.559617 4.616739 17 6 0 0.152592 8.435580 4.211263 18 6 0 0.395056 9.854200 4.354254 19 6 0 1.684731 10.264445 4.333352 20 6 0 2.693057 9.394718 4.472186 21 6 0 3.118950 7.538274 6.306807 22 6 0 2.337675 6.872032 7.368981 23 6 0 1.066140 5.465780 8.879127 24 6 0 1.345595 6.720381 9.345923 25 6 0 0.942362 7.281873 10.649958 26 6 0 0.409109 6.470525 11.659446 27 6 0 0.024249 7.012887 12.874893 28 6 0 0.175042 8.386306 13.099517 29 6 0 0.713310 9.206746 12.102113 30 6 0 1.092562 8.653104 10.889382 31 6 0 -0.220022 8.952809 14.357633 32 1 0 4.145279 5.699381 0.373730 33 1 0 5.983060 8.833412 2.414286 34 1 0 0.855990 6.507979 4.712352 35 1 0 -0.443578 10.491723 4.629376 36 1 0 3.764660 8.310636 6.711802 37 1 0 0.507917 4.673848 9.356455 38 1 0 0.300670 5.402576 11.506639 39 1 0 -0.386336 6.377465 13.651129 40 1 0 0.830751 10.269915 12.278283 41 1 0 1.509774 9.282265 10.112434 42 1 0 5.360173 8.120807 4.807210 43 1 0 5.603753 6.364752 4.909695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227676 0.000000 3 F 5.951022 5.303507 0.000000 4 O 2.854403 4.920989 4.232133 0.000000 5 H 3.745864 5.079541 4.343003 0.978013 0.000000 6 N 7.611277 6.970998 4.047200 4.816575 4.108284 7 N 5.598017 5.957644 4.026954 2.744847 1.927637 8 N 5.648655 6.166606 2.987147 2.949629 2.510056 9 N 2.566249 5.587210 5.273852 4.211308 5.162877 10 N 9.354128 11.584460 12.169090 11.763941 12.726699 11 C 6.849983 6.457111 4.488031 4.014695 3.157004 12 C 6.914276 6.766999 3.022265 4.248980 3.759337 13 C 4.686055 6.135918 2.786078 2.416389 2.488807 14 C 3.358904 4.913396 2.985875 1.375245 1.905524 15 C 3.723159 3.689941 2.415295 2.490116 2.933944 16 C 3.611887 2.338421 3.611399 2.802520 3.143482 17 C 4.722216 1.343193 3.999815 4.126957 4.357756 18 C 5.639419 2.402987 3.561416 5.045467 5.311349 19 C 5.840359 3.592149 2.339940 4.874433 5.120125 20 C 5.123872 4.060812 1.350450 3.804036 4.058816 21 C 2.868291 4.871591 3.227202 2.398734 3.203647 22 C 1.742240 5.012974 4.640932 2.912960 3.868790 23 C 1.714210 6.003876 7.032096 4.523114 5.440849 24 C 2.542488 6.113577 6.600216 4.952437 5.915380 25 C 3.988996 7.097739 7.632445 6.409296 7.373634 26 C 4.704901 8.064027 8.980443 7.375082 8.331336 27 C 6.080143 9.111375 10.011884 8.709534 9.670617 28 C 6.765980 9.305344 9.877753 9.180391 10.144195 29 C 6.299487 8.492841 8.676403 8.434121 9.383841 30 C 4.982981 7.359895 7.470769 7.048873 7.997834 31 C 8.196769 10.547777 11.128466 10.608482 11.571709 32 H 7.363144 6.710976 5.452864 4.593621 3.651203 33 H 7.417549 7.262763 2.766850 4.940226 4.603645 34 H 3.020744 2.591228 4.492621 2.425442 2.778163 35 H 6.282872 2.661213 4.490347 6.025961 6.335529 36 H 3.733080 5.617408 2.999018 3.325888 4.055283 37 H 2.445813 6.604696 8.071151 5.293670 6.157297 38 H 4.432170 8.173672 9.337270 7.230756 8.160549 39 H 6.776735 9.925410 11.033280 9.501230 10.452852 40 H 7.123163 8.896578 8.801267 9.049874 9.978462 41 H 4.920417 6.861119 6.532634 6.602169 7.519122 42 H 5.270188 6.508272 2.254857 3.352177 3.524762 43 H 4.698183 6.962343 3.828431 2.595865 2.698596 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618696 6.149697 0.000000 10 N 15.666581 14.235643 13.682883 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805405 15.401113 12 C 1.323149 2.200119 1.340192 7.188608 14.596804 13 C 3.609627 2.432542 1.452941 4.917428 12.381524 14 C 4.478418 2.869715 2.437498 3.778672 11.382384 15 C 4.911405 3.727349 3.281426 3.578185 10.927070 16 C 5.527346 4.202545 4.193519 3.978675 11.037004 17 C 6.102112 5.145434 5.122096 4.764420 11.226983 18 C 6.364685 5.814797 5.491849 5.028405 11.068577 19 C 5.632772 5.337023 4.737354 4.990441 11.295151 20 C 4.746506 4.253783 3.529226 4.469497 11.371345 21 C 5.770684 4.327794 3.756944 2.409087 9.955449 22 C 7.078455 5.392372 5.045570 1.301664 8.877457 23 C 9.190184 7.256642 7.183303 2.307281 7.767153 24 C 9.293492 7.566191 7.257041 1.377053 6.865391 25 C 10.618738 8.979342 8.586962 2.459685 5.389610 26 C 11.799522 10.040450 9.745697 3.737183 4.831680 27 C 13.031812 11.342233 10.983291 4.876909 3.509229 28 C 13.201966 11.689304 11.194504 5.074799 2.595171 29 C 12.166693 10.801099 10.209803 4.230073 3.509818 30 C 10.841217 9.427665 8.869358 2.846576 4.832466 31 C 14.559375 13.095146 12.565318 6.476604 1.159951 32 H 2.151121 2.100238 3.131387 8.555118 16.147457 33 H 2.151080 3.228111 2.128638 7.336138 14.520359 34 H 5.849491 4.196453 4.458591 4.075317 11.137864 35 H 7.394003 6.894924 6.575830 5.477517 10.799681 36 H 6.018213 4.873859 4.030771 2.576103 9.735297 37 H 10.051893 8.035407 8.076360 3.350222 7.729823 38 H 11.846281 9.955941 9.788969 4.091124 5.632961 39 H 13.943048 12.180175 11.882056 5.839032 3.491919 40 H 12.479739 11.274129 10.588522 4.862920 3.493084 41 H 10.062843 8.802002 8.150187 2.480894 5.648366 42 H 3.934185 3.308009 2.069212 4.966778 12.171064 43 H 4.155940 2.792355 2.085199 5.148972 12.511061 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054582 3.612702 1.517837 0.000000 15 C 4.646117 4.114577 2.695599 1.577171 0.000000 16 C 5.023511 5.028168 3.891136 2.589680 1.476576 17 C 5.729989 5.714260 4.985020 3.826621 2.448591 18 C 6.295000 5.848141 5.306485 4.375992 2.812398 19 C 5.793025 4.945959 4.520629 3.905255 2.441832 20 C 4.866053 3.897331 3.187856 2.689581 1.467407 21 C 5.470627 4.786110 2.599128 1.467242 1.586396 22 C 6.606544 6.172156 3.887693 2.619525 2.679760 23 C 8.505421 8.404801 6.089224 4.792684 4.887775 24 C 8.791910 8.376163 6.050646 4.834763 4.713243 25 C 10.189394 9.647154 7.336215 6.189877 5.938321 26 C 11.280069 10.865386 8.500009 7.333260 7.179536 27 C 12.569757 12.058153 9.710942 8.584689 8.345136 28 C 12.873105 12.166501 9.906585 8.852499 8.463551 29 C 11.938610 11.099653 8.935312 7.939734 7.448334 30 C 10.575432 9.796375 7.606629 6.570271 6.119196 31 C 14.268201 13.502955 11.268616 10.247575 9.817590 32 H 1.080240 3.137377 4.463145 4.870846 5.412799 33 H 3.151287 1.079551 2.875823 4.062024 4.425307 34 H 5.110857 5.455471 4.160085 2.758308 2.217691 35 H 7.347075 6.895386 6.352690 5.385863 3.812644 36 H 5.942571 4.881509 2.756787 2.175435 2.211869 37 H 9.280283 9.329268 7.031059 5.733540 5.866023 38 H 11.216823 10.978819 8.584285 7.387199 7.378833 39 H 13.423970 12.994243 10.615642 9.476135 9.294975 40 H 12.359811 11.379288 9.330318 8.420086 7.827132 41 H 9.896458 8.990601 6.912658 5.949626 5.389592 42 H 4.146554 2.666688 1.086079 2.177712 2.915327 43 H 3.904357 3.175873 1.092818 2.119627 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741088 4.073766 3.658349 2.644542 22 C 3.098238 4.146137 4.664298 4.598897 3.857676 23 C 4.748977 5.607427 6.339011 6.638819 6.124096 24 C 4.809756 5.543455 5.970017 6.148274 5.720232 25 C 6.041464 6.588746 6.822924 7.024697 6.759728 26 C 7.159072 7.707313 8.050793 8.348215 8.088512 27 C 8.344837 8.780604 8.989540 9.289120 9.132422 28 C 8.572160 8.888419 8.870329 9.091327 9.043680 29 C 7.673808 7.948246 7.781375 7.900382 7.884828 30 C 6.367241 6.747454 6.681096 6.777065 6.655222 31 C 9.927117 10.166376 10.062724 10.287599 10.315201 32 H 5.548471 6.176973 6.868134 6.524777 5.706295 33 H 5.513155 6.114062 6.002605 4.919990 3.920987 34 H 1.082050 2.112227 3.396747 3.865423 3.430125 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477919 4.394923 4.392591 3.714903 2.709142 37 H 5.579770 6.383563 7.202138 7.607314 7.135652 38 H 7.262912 7.902123 8.425109 8.775502 8.434705 39 H 9.230571 9.676640 9.956412 10.306256 10.140980 40 H 8.131007 8.300693 7.946879 7.990697 8.072751 41 H 5.774481 6.114134 5.892906 5.864561 5.764130 42 H 4.309025 5.251013 5.278466 4.281192 2.974660 43 H 4.676385 5.872929 6.294067 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950450 3.765419 2.422056 30 C 5.133137 4.137118 3.768403 2.486305 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295735 7.319568 9.048616 9.454148 10.879514 33 H 5.003221 6.456380 8.792679 8.603405 9.779683 34 H 2.953774 3.063593 4.300274 4.664204 5.988450 35 H 4.922219 5.323811 6.752758 6.298410 6.962139 36 H 1.085130 2.130200 4.480236 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288256 4.840341 2.737473 2.738096 2.162736 39 H 8.220315 6.865145 5.070785 4.653168 3.404471 40 H 6.953865 6.157733 5.889769 4.632817 3.404746 41 H 4.484835 3.744486 4.035272 2.679132 2.147664 42 H 2.758844 4.154227 6.486016 6.219160 7.372827 43 H 3.082746 4.119792 6.095447 6.159424 7.451194 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913060 13.228275 13.598824 12.713575 11.341186 33 H 11.051024 12.175632 12.169927 11.034656 9.786559 34 H 6.961552 8.220328 8.621852 7.868435 6.543181 35 H 8.143647 8.961568 8.749786 7.670160 6.702829 36 H 6.254991 7.325197 7.327618 6.258530 4.970872 37 H 2.922598 4.252581 5.282392 5.303583 4.304202 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735866 9.783580 8.717122 7.449072 43 H 8.517902 9.746554 10.031489 9.150095 7.832245 31 32 33 34 35 31 C 0.000000 32 H 15.006338 0.000000 33 H 13.458678 4.166948 0.000000 34 H 10.008318 5.504262 6.080756 0.000000 35 H 9.851762 7.882555 6.997021 4.191179 0.000000 36 H 8.645739 6.865471 4.864487 3.963299 5.177152 37 H 6.622023 9.745330 9.771021 5.005285 7.556340 38 H 4.582951 11.781798 11.257489 6.905985 8.587786 39 H 2.675670 14.045806 13.147909 9.025638 9.915766 40 H 2.676301 13.175517 11.220885 8.449622 7.757505 41 H 4.595917 10.706320 8.914776 6.106143 5.944938 42 H 11.092403 5.195673 2.573300 4.785173 6.271873 43 H 11.396400 4.810909 3.530611 4.754021 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591395 2.279756 0.000000 39 H 8.313975 4.705978 2.453818 0.000000 40 H 6.590319 6.321176 4.956552 4.303159 0.000000 41 H 4.194385 4.776267 4.296245 4.955347 2.475364 42 H 2.491821 7.491431 8.824381 10.690020 8.997292 43 H 3.227432 6.971396 8.518693 10.596886 9.608742 41 42 43 41 H 0.000000 42 H 6.657324 0.000000 43 H 7.234710 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258411 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8522876432 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181402497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000033 0.000013 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1911 68. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001371 -0.000000184 -0.000000184 2 9 -0.000000203 -0.000001636 0.000000005 3 9 -0.000001234 0.000001122 0.000000145 4 8 0.000001068 0.000000585 -0.000000230 5 1 0.000001233 0.000000831 -0.000000021 6 7 0.000000136 0.000001930 0.000000121 7 7 0.000000696 0.000001473 -0.000000010 8 7 0.000000267 0.000001666 -0.000000001 9 7 0.000000047 -0.000000089 -0.000000080 10 7 -0.000001032 -0.000001929 0.000000125 11 6 0.000000755 0.000001726 -0.000000163 12 6 -0.000000234 0.000002192 -0.000000155 13 6 0.000000418 0.000001694 -0.000000072 14 6 0.000000432 0.000000828 0.000000096 15 6 -0.000000288 0.000000377 -0.000000053 16 6 0.000000107 -0.000000517 0.000000027 17 6 -0.000000609 -0.000000985 0.000000115 18 6 -0.000001333 -0.000001064 0.000000087 19 6 -0.000001246 0.000000005 0.000000113 20 6 -0.000001084 0.000000305 0.000000119 21 6 0.000000029 0.000000601 -0.000000088 22 6 0.000000366 0.000000019 0.000000045 23 6 0.000001193 -0.000000801 -0.000000015 24 6 0.000000472 -0.000000595 -0.000000100 25 6 0.000000164 -0.000000922 -0.000000020 26 6 0.000000612 -0.000001272 0.000000022 27 6 0.000000320 -0.000001602 -0.000000061 28 6 -0.000000456 -0.000001371 0.000000115 29 6 -0.000000862 -0.000001090 0.000000012 30 6 -0.000000588 -0.000000654 0.000000096 31 6 -0.000000722 -0.000001785 -0.000000020 32 1 0.000001009 0.000001452 -0.000000074 33 1 -0.000000723 0.000002366 0.000000056 34 1 0.000000589 -0.000000590 0.000000002 35 1 -0.000001706 -0.000001322 0.000000096 36 1 -0.000000426 0.000000882 0.000000033 37 1 0.000001663 -0.000001033 -0.000000137 38 1 0.000001244 -0.000001264 -0.000000117 39 1 0.000000691 -0.000001774 -0.000000066 40 1 -0.000001502 -0.000001022 0.000000136 41 1 -0.000000954 -0.000000550 0.000000116 42 1 -0.000000292 0.000001939 0.000000038 43 1 0.000000611 0.000002060 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000888 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 0.000000055 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -2.41D-11 DEPred=-5.03D-11 R= 4.79D-01 Trust test= 4.79D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.14158060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88621 0.11379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98043 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79033 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 -0.00000 -0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 -0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 -0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 -0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 -0.00000 0.00000 0.00000 2.27724 A8 1.94935 -0.00000 -0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 -0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 -0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 -0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 -0.00000 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0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000026 0.000004 NO Predicted change in Energy=-1.179454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726270 5.241555 7.313091 2 9 0 -1.081849 8.017211 3.886854 3 9 0 3.941677 9.708343 4.064339 4 8 0 3.113906 5.632915 4.849578 5 1 0 3.282475 5.418425 3.910383 6 7 0 5.207430 7.486109 0.927558 7 7 0 4.350351 6.048703 2.434523 8 7 0 4.957700 7.084138 3.062211 9 7 0 2.066881 7.504837 8.473770 10 7 0 -0.539510 9.410691 15.374371 11 6 0 4.524213 6.338774 1.157618 12 6 0 5.457646 7.928342 2.149255 13 6 0 4.960712 7.154510 4.513444 14 6 0 3.562376 6.916839 5.053812 15 6 0 2.450015 8.030575 4.955226 16 6 0 1.092103 7.559627 4.616759 17 6 0 0.152606 8.435591 4.211271 18 6 0 0.395079 9.854211 4.354247 19 6 0 1.684756 10.264452 4.333348 20 6 0 2.693075 9.394718 4.472196 21 6 0 3.118966 7.538268 6.306813 22 6 0 2.337692 6.872027 7.368989 23 6 0 1.066169 5.465769 8.879140 24 6 0 1.345607 6.720376 9.345928 25 6 0 0.942364 7.281871 10.649959 26 6 0 0.409131 6.470520 11.659454 27 6 0 0.024261 7.012884 12.874897 28 6 0 0.175021 8.386308 13.099509 29 6 0 0.713270 9.206752 12.102097 30 6 0 1.092533 8.653108 10.889371 31 6 0 -0.220055 8.952813 14.357620 32 1 0 4.145219 5.699410 0.373719 33 1 0 5.983074 8.833394 2.414281 34 1 0 0.855989 6.507991 4.712385 35 1 0 -0.443555 10.491742 4.629354 36 1 0 3.764684 8.310624 6.711807 37 1 0 0.507952 4.673836 9.356470 38 1 0 0.300719 5.402567 11.506657 39 1 0 -0.386309 6.377459 13.651140 40 1 0 0.830686 10.269925 12.278258 41 1 0 1.509731 9.282271 10.112417 42 1 0 5.360187 8.120787 4.807206 43 1 0 5.603751 6.364730 4.909676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227704 0.000000 3 F 5.951018 5.303513 0.000000 4 O 2.854398 4.920981 4.232130 0.000000 5 H 3.745861 5.079523 4.343000 0.978013 0.000000 6 N 7.611276 6.970977 4.047203 4.816577 4.108286 7 N 5.598009 5.957607 4.026944 2.744844 1.927634 8 N 5.648649 6.166588 2.987142 2.949629 2.510055 9 N 2.566249 5.587202 5.273839 4.211308 5.162875 10 N 9.354127 11.584428 12.169078 11.763940 12.726695 11 C 6.849980 6.457074 4.488026 4.014695 3.157004 12 C 6.914274 6.766989 3.022269 4.248982 3.759339 13 C 4.686047 6.135912 2.786071 2.416388 2.488806 14 C 3.358899 4.913393 2.985871 1.375244 1.905523 15 C 3.723166 3.689940 2.415293 2.490118 2.933942 16 C 3.611901 2.338421 3.611402 2.802518 3.143475 17 C 4.722242 1.343193 3.999819 4.126951 4.357741 18 C 5.639452 2.402986 3.561416 5.045464 5.311333 19 C 5.840384 3.592151 2.339939 4.874433 5.120115 20 C 5.123881 4.060813 1.350450 3.804034 4.058809 21 C 2.868290 4.871594 3.227192 2.398734 3.203645 22 C 1.742240 5.012980 4.640923 2.912959 3.868788 23 C 1.714210 6.003894 7.032090 4.523110 5.440845 24 C 2.542488 6.113576 6.600205 4.952435 5.915377 25 C 3.988996 7.097729 7.632433 6.409295 7.373631 26 C 4.704900 8.064031 8.980432 7.375079 8.331333 27 C 6.080142 9.111370 10.011872 8.709532 9.670613 28 C 6.765980 9.305319 9.877741 9.180390 10.144192 29 C 6.299487 8.492802 8.676391 8.434120 9.383838 30 C 4.982981 7.359860 7.470756 7.048872 7.997830 31 C 8.196768 10.547748 11.128453 10.608481 11.571705 32 H 7.363140 6.710928 5.452857 4.593620 3.651201 33 H 7.417548 7.262765 2.766862 4.940229 4.603647 34 H 3.020748 2.591227 4.492626 2.425442 2.778164 35 H 6.282917 2.661209 4.490347 6.025962 6.335516 36 H 3.733076 5.617413 2.999005 3.325888 4.055283 37 H 2.445814 6.604720 8.071146 5.293666 6.157293 38 H 4.432169 8.173693 9.337258 7.230752 8.160545 39 H 6.776734 9.925414 11.033268 9.501228 10.452849 40 H 7.123163 8.896526 8.801255 9.049874 9.978459 41 H 4.920417 6.861071 6.532621 6.602169 7.519119 42 H 5.270180 6.508272 2.254851 3.352176 3.524761 43 H 4.698168 6.962335 3.828425 2.595861 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618690 6.149698 0.000000 10 N 15.666580 14.235637 13.682889 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401105 12 C 1.323149 2.200119 1.340192 7.188611 14.596812 13 C 3.609627 2.432542 1.452941 4.917435 12.381540 14 C 4.478419 2.869710 2.437497 3.778671 11.382386 15 C 4.911404 3.727336 3.281423 3.578176 10.927057 16 C 5.527342 4.202525 4.193512 3.978659 11.036975 17 C 6.102092 5.145399 5.122080 4.764415 11.226961 18 C 6.364654 5.814757 5.491828 5.028414 11.068573 19 C 5.632746 5.336990 4.737336 4.990450 11.295152 20 C 4.746496 4.253762 3.529216 4.469493 11.371336 21 C 5.770683 4.327787 3.756942 2.409088 9.955452 22 C 7.078454 5.392366 5.045569 1.301664 8.877458 23 C 9.190183 7.256635 7.183299 2.307281 7.767151 24 C 9.293491 7.566184 7.257040 1.377053 6.865390 25 C 10.618737 8.979335 8.586963 2.459685 5.389610 26 C 11.799520 10.040443 9.745696 3.737182 4.831680 27 C 13.031810 11.342226 10.983292 4.876908 3.509229 28 C 13.201965 11.689298 11.194508 5.074799 2.595171 29 C 12.166692 10.801093 10.209810 4.230075 3.509818 30 C 10.841216 9.427659 8.869364 2.846579 4.832466 31 C 14.559374 13.095140 12.565323 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147441 33 H 2.151080 3.228111 2.128638 7.336146 14.520375 34 H 5.849501 4.196447 4.458593 4.075288 11.137819 35 H 7.393967 6.894882 6.575808 5.477538 10.799688 36 H 6.018212 4.873854 4.030770 2.576110 9.735309 37 H 10.051892 8.035399 8.076355 3.350222 7.729819 38 H 11.846277 9.955934 9.788964 4.091121 5.632961 39 H 13.943046 12.180169 11.882055 5.839031 3.491919 40 H 12.479739 11.274124 10.588531 4.862923 3.493084 41 H 10.062843 8.801996 8.150195 2.480898 5.648367 42 H 3.934186 3.308009 2.069213 4.966785 12.171083 43 H 4.155938 2.792359 2.085199 5.148986 12.511090 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612705 1.517837 0.000000 15 C 4.646107 4.114580 2.695601 1.577173 0.000000 16 C 5.023496 5.028169 3.891134 2.589679 1.476575 17 C 5.729955 5.714251 4.985014 3.826619 2.448590 18 C 6.294957 5.848123 5.306481 4.375993 2.812398 19 C 5.792989 4.945944 4.520626 3.905258 2.441835 20 C 4.866034 3.897328 3.187854 2.689581 1.467407 21 C 5.470623 4.786112 2.599129 1.467241 1.586395 22 C 6.606539 6.172158 3.887694 2.619523 2.679758 23 C 8.505416 8.404801 6.089221 4.792680 4.887777 24 C 8.791904 8.376165 6.050649 4.834762 4.713237 25 C 10.189387 9.647158 7.336222 6.189876 5.938312 26 C 11.280063 10.865387 8.500011 7.333257 7.179531 27 C 12.569750 12.058156 9.710948 8.584687 8.345129 28 C 12.873097 12.166508 9.906597 8.852500 8.463539 29 C 11.938602 11.099662 8.935330 7.939737 7.448318 30 C 10.575424 9.796383 7.606645 6.570274 6.119181 31 C 14.268193 13.502962 11.268631 10.247576 9.817577 32 H 1.080240 3.137377 4.463145 4.870842 5.412786 33 H 3.151287 1.079551 2.875823 4.062030 4.425316 34 H 5.110858 5.455481 4.160086 2.758307 2.217690 35 H 7.347027 6.895366 6.352689 5.385868 3.812647 36 H 5.942566 4.881510 2.756789 2.175434 2.211869 37 H 9.280278 9.329268 7.031054 5.733536 5.866026 38 H 11.216818 10.978816 8.584280 7.387194 7.378831 39 H 13.423964 12.994244 10.615645 9.476132 9.294969 40 H 12.359803 11.379299 9.330341 8.420091 7.827114 41 H 9.896449 8.990611 6.912679 5.949631 5.389573 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639112 3.741093 4.073778 3.658360 2.644544 22 C 3.098234 4.146145 4.664315 4.598912 3.857678 23 C 4.748979 5.607445 6.339040 6.638842 6.124101 24 C 4.809745 5.543457 5.970034 6.148289 5.720231 25 C 6.041447 6.588740 6.822935 7.024707 6.759724 26 C 7.159062 7.707318 8.050814 8.348232 8.088512 27 C 8.344823 8.780603 8.989556 9.289133 9.132420 28 C 8.572135 8.888403 8.870331 9.091331 9.043673 29 C 7.673776 7.948218 7.781364 7.900378 7.884818 30 C 6.367210 6.747429 6.681087 6.777063 6.655213 31 C 9.927090 10.166356 10.062722 10.287601 10.315194 32 H 5.548450 6.176929 6.868080 6.524733 5.706271 33 H 5.513164 6.114064 6.002601 4.919988 3.920993 34 H 1.082049 2.112227 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477918 4.394930 4.392606 3.714918 2.709145 37 H 5.579775 6.383585 7.202171 7.607340 7.135659 38 H 7.262912 7.902141 8.425141 8.775525 8.434707 39 H 9.230561 9.676645 9.956434 10.306273 10.140980 40 H 8.130967 8.300654 7.946856 7.990686 8.072737 41 H 5.774442 6.114096 5.892884 5.864550 5.764116 42 H 4.309027 5.251014 5.278468 4.281195 2.974663 43 H 4.676382 5.872923 6.294064 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409672 3.779569 2.421904 28 C 7.451624 6.309442 5.209147 4.270242 2.794440 29 C 6.492806 5.521957 4.950449 3.765419 2.422056 30 C 5.133141 4.137120 3.768402 2.486306 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295728 7.319561 9.048608 9.454138 10.879502 33 H 5.003226 6.456384 8.792681 8.603410 9.779691 34 H 2.953766 3.063577 4.300261 4.664178 5.988416 35 H 4.922238 5.323839 6.752802 6.298442 6.962164 36 H 1.085130 2.130201 4.480236 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288252 4.840338 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070784 4.653168 3.404471 40 H 6.953872 6.157735 5.889768 4.632817 3.404746 41 H 4.484842 3.744489 4.035271 2.679132 2.147664 42 H 2.758844 4.154228 6.486013 6.219164 7.372836 43 H 3.082749 4.119795 6.095443 6.159432 7.451209 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913051 13.228263 13.598809 12.713558 11.341171 33 H 11.051029 12.175639 12.169941 11.034673 9.786574 34 H 6.961527 8.220297 8.621812 7.868387 6.543136 35 H 8.143685 8.961600 8.749800 7.670158 6.702831 36 H 6.254992 7.325201 7.327629 6.258546 4.970888 37 H 2.922597 4.252579 5.282389 5.303579 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613341 9.735872 9.783595 8.717144 7.449092 43 H 8.517909 9.746567 10.031513 9.150127 7.832274 31 32 33 34 35 31 C 0.000000 32 H 15.006323 0.000000 33 H 13.458693 4.166948 0.000000 34 H 10.008275 5.504258 6.080771 0.000000 35 H 9.851772 7.882494 6.997015 4.191178 0.000000 36 H 8.645751 6.865465 4.864491 3.963291 5.177177 37 H 6.622019 9.745324 9.771022 5.005276 7.556390 38 H 4.582951 11.781791 11.257488 6.905970 8.587836 39 H 2.675669 14.045796 13.147914 9.025612 9.915806 40 H 2.676301 13.175499 11.220907 8.449569 7.757488 41 H 4.595917 10.706303 8.914795 6.106091 5.944923 42 H 11.092420 5.195673 2.573302 4.785175 6.271880 43 H 11.396427 4.810912 3.530607 4.754019 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591391 2.279758 0.000000 39 H 8.313977 4.705977 2.453819 0.000000 40 H 6.590340 6.321172 4.956552 4.303159 0.000000 41 H 4.194408 4.776264 4.296245 4.955347 2.475364 42 H 2.491822 7.491427 8.824375 10.690023 8.997321 43 H 3.227437 6.971390 8.518689 10.596894 9.608782 41 42 43 41 H 0.000000 42 H 6.657351 0.000000 43 H 7.234747 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258422 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529736503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8188262404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000012 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2288 1637. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2449 2228. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001257 -0.000000241 -0.000000096 2 9 -0.000000325 -0.000001732 0.000000014 3 9 -0.000001141 0.000001146 0.000000067 4 8 0.000001050 0.000000655 0.000000014 5 1 0.000001207 0.000000729 -0.000000202 6 7 -0.000000057 0.000002012 -0.000000069 7 7 0.000001016 0.000001322 -0.000000073 8 7 0.000000224 0.000001892 -0.000000086 9 7 0.000000145 -0.000000150 0.000000144 10 7 -0.000000934 -0.000002004 0.000000023 11 6 0.000000734 0.000001638 -0.000000118 12 6 -0.000000174 0.000002102 0.000000136 13 6 0.000000037 0.000001621 0.000000100 14 6 0.000000561 0.000001317 -0.000000114 15 6 -0.000000279 -0.000000264 0.000000195 16 6 -0.000000075 -0.000000443 -0.000000106 17 6 -0.000000255 -0.000000781 -0.000000018 18 6 -0.000001278 -0.000000739 0.000000144 19 6 -0.000001954 -0.000000285 0.000000219 20 6 -0.000000793 0.000000600 0.000000065 21 6 -0.000000050 0.000000546 -0.000000053 22 6 0.000000448 0.000000049 -0.000000167 23 6 0.000001114 -0.000000669 -0.000000131 24 6 0.000000497 -0.000000604 0.000000021 25 6 0.000000176 -0.000000864 -0.000000013 26 6 0.000000587 -0.000001190 -0.000000117 27 6 0.000000294 -0.000001628 -0.000000088 28 6 -0.000000379 -0.000001489 -0.000000074 29 6 -0.000000804 -0.000001022 0.000000044 30 6 -0.000000549 -0.000000904 0.000000031 31 6 -0.000000895 -0.000001565 0.000000375 32 1 0.000001121 0.000001422 -0.000000080 33 1 -0.000000736 0.000002399 0.000000045 34 1 0.000000615 -0.000000656 -0.000000110 35 1 -0.000001514 -0.000001421 0.000000215 36 1 -0.000000402 0.000000936 0.000000024 37 1 0.000001631 -0.000001064 -0.000000166 38 1 0.000001167 -0.000001264 -0.000000118 39 1 0.000000637 -0.000001775 -0.000000052 40 1 -0.000001436 -0.000001015 0.000000178 41 1 -0.000000908 -0.000000526 0.000000107 42 1 -0.000000303 0.000001867 -0.000000010 43 1 0.000000723 0.000002042 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000132 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.14D-11 DEPred=-1.18D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.96116259D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11699 0.88301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 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0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 0.00000 -0.00000 2.79174 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 -0.00000 0.00000 0.00000 2.64677 R38 2.64573 -0.00000 -0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 -0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64404 0.00000 -0.00000 0.00000 -0.00000 2.64404 R44 2.71217 0.00000 0.00000 -0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R46 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 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-0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.436132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726243 5.241568 7.313082 2 9 0 -1.081850 8.017173 3.886810 3 9 0 3.941659 9.708349 4.064336 4 8 0 3.113915 5.632918 4.849587 5 1 0 3.282490 5.418425 3.910393 6 7 0 5.207443 7.486113 0.927569 7 7 0 4.350369 6.048706 2.434535 8 7 0 4.957708 7.084148 3.062223 9 7 0 2.066874 7.504841 8.473771 10 7 0 -0.539464 9.410682 15.374396 11 6 0 4.524234 6.338774 1.157630 12 6 0 5.457650 7.928353 2.149266 13 6 0 4.960711 7.154526 4.513455 14 6 0 3.562373 6.916847 5.053816 15 6 0 2.450003 8.030572 4.955215 16 6 0 1.092099 7.559610 4.616737 17 6 0 0.152597 8.435565 4.211238 18 6 0 0.395057 9.854187 4.354211 19 6 0 1.684730 10.264440 4.333323 20 6 0 2.693055 9.394715 4.472182 21 6 0 3.118949 7.538278 6.306810 22 6 0 2.337676 6.872035 7.368986 23 6 0 1.066147 5.465780 8.879133 24 6 0 1.345597 6.720382 9.345928 25 6 0 0.942364 7.281873 10.649963 26 6 0 0.409093 6.470528 11.659444 27 6 0 0.024234 7.012889 12.874891 28 6 0 0.175044 8.386304 13.099524 29 6 0 0.713331 9.206742 12.102128 30 6 0 1.092581 8.653102 10.889396 31 6 0 -0.220019 8.952806 14.357640 32 1 0 4.145250 5.699404 0.373732 33 1 0 5.983069 8.833410 2.414291 34 1 0 0.855992 6.507973 4.712365 35 1 0 -0.443585 10.491712 4.629309 36 1 0 3.764656 8.310643 6.711804 37 1 0 0.507928 4.673846 9.356462 38 1 0 0.300639 5.402582 11.506630 39 1 0 -0.386366 6.377468 13.651121 40 1 0 0.830785 10.269908 12.278304 41 1 0 1.509808 9.282261 10.112454 42 1 0 5.360177 8.120807 4.807215 43 1 0 5.603753 6.364752 4.909694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227686 0.000000 3 F 5.951013 5.303512 0.000000 4 O 2.854399 4.920981 4.232130 0.000000 5 H 3.745861 5.079519 4.343001 0.978013 0.000000 6 N 7.611275 6.970964 4.047203 4.816577 4.108287 7 N 5.598011 5.957598 4.026945 2.744845 1.927635 8 N 5.648652 6.166583 2.987143 2.949629 2.510056 9 N 2.566249 5.587231 5.273840 4.211307 5.162874 10 N 9.354128 11.584501 12.169080 11.763940 12.726696 11 C 6.849979 6.457061 4.488026 4.014696 3.157005 12 C 6.914276 6.766980 3.022269 4.248983 3.759340 13 C 4.686054 6.135910 2.786071 2.416388 2.488806 14 C 3.358901 4.913393 2.985869 1.375245 1.905523 15 C 3.723158 3.689939 2.415293 2.490117 2.933939 16 C 3.611888 2.338421 3.611402 2.802517 3.143471 17 C 4.722226 1.343193 3.999818 4.126951 4.357737 18 C 5.639435 2.402986 3.561416 5.045463 5.311330 19 C 5.840370 3.592151 2.339939 4.874432 5.120114 20 C 5.123872 4.060812 1.350450 3.804034 4.058808 21 C 2.868290 4.871596 3.227189 2.398733 3.203644 22 C 1.742239 5.012988 4.640921 2.912959 3.868787 23 C 1.714210 6.003898 7.032086 4.523111 5.440845 24 C 2.542488 6.113602 6.600204 4.952434 5.915377 25 C 3.988996 7.097771 7.632434 6.409294 7.373631 26 C 4.704900 8.064047 8.980432 7.375080 8.331333 27 C 6.080142 9.111400 10.011873 8.709532 9.670613 28 C 6.765981 9.305382 9.877743 9.180390 10.144193 29 C 6.299488 8.492890 8.676393 8.434119 9.383839 30 C 4.982982 7.359943 7.470758 7.048871 7.997831 31 C 8.196769 10.547817 11.128455 10.608480 11.571706 32 H 7.363137 6.710913 5.452858 4.593621 3.651203 33 H 7.417551 7.262758 2.766862 4.940229 4.603649 34 H 3.020736 2.591227 4.492626 2.425441 2.778158 35 H 6.282898 2.661209 4.490347 6.025961 6.335512 36 H 3.733080 5.617414 2.999000 3.325888 4.055282 37 H 2.445813 6.604719 8.071141 5.293667 6.157293 38 H 4.432169 8.173678 9.337259 7.230754 8.160545 39 H 6.776734 9.925427 11.033269 9.501228 10.452849 40 H 7.123165 8.896637 8.801258 9.049873 9.978460 41 H 4.920419 6.861179 6.532624 6.602168 7.519121 42 H 5.270187 6.508272 2.254851 3.352176 3.524762 43 H 4.698181 6.962333 3.828425 2.595860 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618690 6.149696 0.000000 10 N 15.666579 14.235636 13.682882 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401107 12 C 1.323149 2.200119 1.340192 7.188609 14.596805 13 C 3.609627 2.432542 1.452941 4.917430 12.381526 14 C 4.478418 2.869710 2.437497 3.778671 11.382383 15 C 4.911399 3.727333 3.281421 3.578186 10.927074 16 C 5.527334 4.202519 4.193508 3.978680 11.037014 17 C 6.102082 5.145392 5.122075 4.764440 11.227016 18 C 6.364645 5.814752 5.491824 5.028436 11.068626 19 C 5.632740 5.336988 4.737334 4.990464 11.295186 20 C 4.746492 4.253760 3.529215 4.469501 11.371354 21 C 5.770681 4.327786 3.756942 2.409087 9.955450 22 C 7.078453 5.392366 5.045569 1.301664 8.877457 23 C 9.190182 7.256636 7.183301 2.307281 7.767153 24 C 9.293490 7.566185 7.257039 1.377053 6.865391 25 C 10.618736 8.979335 8.586961 2.459685 5.389610 26 C 11.799521 10.040445 9.745698 3.737185 4.831680 27 C 13.031811 11.342228 10.983292 4.876910 3.509229 28 C 13.201964 11.689298 11.194503 5.074799 2.595171 29 C 12.166690 10.801092 10.209800 4.230073 3.509818 30 C 10.841214 9.427658 8.869355 2.846575 4.832466 31 C 14.559373 13.095140 12.565317 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147447 33 H 2.151080 3.228111 2.128638 7.336143 14.520365 34 H 5.849492 4.196439 4.458589 4.075311 11.137860 35 H 7.393958 6.894877 6.575805 5.477563 10.799755 36 H 6.018211 4.873854 4.030770 2.576104 9.735298 37 H 10.051891 8.035401 8.076357 3.350222 7.729823 38 H 11.846280 9.955938 9.788972 4.091126 5.632961 39 H 13.943047 12.180170 11.882058 5.839033 3.491919 40 H 12.479736 11.274121 10.588518 4.862919 3.493084 41 H 10.062840 8.801994 8.150182 2.480891 5.648366 42 H 3.934185 3.308009 2.069213 4.966779 12.171066 43 H 4.155939 2.792359 2.085199 5.148978 12.511067 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612704 1.517837 0.000000 15 C 4.646103 4.114577 2.695601 1.577173 0.000000 16 C 5.023487 5.028163 3.891134 2.589679 1.476575 17 C 5.729945 5.714244 4.985013 3.826619 2.448590 18 C 6.294948 5.848117 5.306480 4.375992 2.812398 19 C 5.792984 4.945941 4.520626 3.905257 2.441835 20 C 4.866031 3.897325 3.187854 2.689580 1.467407 21 C 5.470621 4.786111 2.599130 1.467241 1.586396 22 C 6.606538 6.172157 3.887694 2.619524 2.679760 23 C 8.505416 8.404801 6.089223 4.792682 4.887775 24 C 8.791905 8.376164 6.050647 4.834762 4.713244 25 C 10.189388 9.647155 7.336216 6.189876 5.938323 26 C 11.280064 10.865388 8.500014 7.333260 7.179535 27 C 12.569751 12.058156 9.710946 8.584688 8.345136 28 C 12.873099 12.166503 9.906587 8.852498 8.463554 29 C 11.938604 11.099653 8.935311 7.939733 7.448340 30 C 10.575426 9.796375 7.606627 6.570270 6.119202 31 C 14.268195 13.502957 11.268618 10.247574 9.817593 32 H 1.080240 3.137377 4.463145 4.870842 5.412781 33 H 3.151287 1.079551 2.875824 4.062029 4.425314 34 H 5.110848 5.455475 4.160085 2.758308 2.217690 35 H 7.347018 6.895361 6.352689 5.385868 3.812647 36 H 5.942565 4.881509 2.756791 2.175434 2.211868 37 H 9.280278 9.329268 7.031057 5.733538 5.866024 38 H 11.216819 10.978823 8.584292 7.387200 7.378830 39 H 13.423965 12.994247 10.615649 9.476135 9.294973 40 H 12.359805 11.379287 9.330315 8.420085 7.827140 41 H 9.896452 8.990600 6.912653 5.949624 5.389601 42 H 4.146555 2.666689 1.086079 2.177712 2.915333 43 H 3.904359 3.175871 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741094 4.073778 3.658359 2.644542 22 C 3.098241 4.146151 4.664319 4.598913 3.857678 23 C 4.748981 5.607446 6.339038 6.638838 6.124098 24 C 4.809762 5.543477 5.970050 6.148298 5.720236 25 C 6.041471 6.588772 6.822964 7.024725 6.759734 26 C 7.159072 7.707330 8.050824 8.348237 8.088515 27 C 8.344839 8.780625 8.989576 9.289145 9.132427 28 C 8.572169 8.888451 8.870377 9.091360 9.043688 29 C 7.673824 7.948288 7.781432 7.900422 7.884840 30 C 6.367258 6.747495 6.681151 6.777104 6.655234 31 C 9.927127 10.166408 10.062773 10.287633 10.315210 32 H 5.548441 6.176917 6.868070 6.524727 5.706268 33 H 5.513160 6.114058 6.002596 4.919984 3.920991 34 H 1.082049 2.112227 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477919 4.394930 4.392605 3.714914 2.709142 37 H 5.579774 6.383582 7.202165 7.607334 7.135655 38 H 7.262906 7.902130 8.425129 8.775518 8.434705 39 H 9.230570 9.676655 9.956442 10.306278 10.140983 40 H 8.131027 8.300741 7.946945 7.990743 8.072766 41 H 5.774505 6.114185 5.892972 5.864608 5.764146 42 H 4.309028 5.251014 5.278470 4.281197 2.974664 43 H 4.676381 5.872922 6.294064 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093775 4.721088 3.028426 2.508350 1.400610 27 C 7.279628 5.973847 4.409672 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950452 3.765420 2.422056 30 C 5.133136 4.137118 3.768405 2.486306 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295726 7.319560 9.048608 9.454140 10.879505 33 H 5.003225 6.456383 8.792682 8.603408 9.779687 34 H 2.953770 3.063587 4.300266 4.664197 5.988444 35 H 4.922238 5.323843 6.752799 6.298460 6.962198 36 H 1.085130 2.130200 4.480236 3.913999 4.953060 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288259 4.840342 2.737469 2.738096 2.162736 39 H 8.220317 6.865146 5.070783 4.653168 3.404471 40 H 6.953865 6.157732 5.889771 4.632817 3.404746 41 H 4.484833 3.744485 4.035275 2.679132 2.147664 42 H 2.758846 4.154228 6.486015 6.219161 7.372828 43 H 3.082751 4.119795 6.095447 6.159427 7.451199 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913051 13.228265 13.598814 12.713566 11.341177 33 H 11.051031 12.175639 12.169933 11.034659 9.786562 34 H 6.961539 8.220316 8.621848 7.868437 6.543184 35 H 8.143696 8.961624 8.749857 7.670243 6.702909 36 H 6.254995 7.325201 7.327619 6.258527 4.970868 37 H 2.922594 4.252578 5.282392 5.303585 4.304205 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613344 9.735870 9.783582 8.717120 7.449069 43 H 8.517911 9.746563 10.031494 9.150095 7.832245 31 32 33 34 35 31 C 0.000000 32 H 15.006329 0.000000 33 H 13.458684 4.166948 0.000000 34 H 10.008314 5.504247 6.080766 0.000000 35 H 9.851835 7.882484 6.997010 4.191178 0.000000 36 H 8.645740 6.865463 4.864490 3.963295 5.177176 37 H 6.622023 9.745323 9.771023 5.005278 7.556383 38 H 4.582951 11.781789 11.257497 6.905965 8.587821 39 H 2.675670 14.045796 13.147917 9.025622 9.915815 40 H 2.676301 13.175508 11.220887 8.449629 7.757599 41 H 4.595917 10.706312 8.914777 6.106153 5.945031 42 H 11.092405 5.195673 2.573302 4.785176 6.271881 43 H 11.396405 4.810912 3.530608 4.754018 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591403 2.279747 0.000000 39 H 8.313981 4.705974 2.453818 0.000000 40 H 6.590314 6.321179 4.956552 4.303159 0.000000 41 H 4.194377 4.776271 4.296246 4.955347 2.475364 42 H 2.491824 7.491429 8.824389 10.690027 8.997288 43 H 3.227441 6.971395 8.518707 10.596898 9.608740 41 42 43 41 H 0.000000 42 H 6.657318 0.000000 43 H 7.234705 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258414 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8524957408 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8183483428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000010 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1701 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2154 376. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001307 -0.000000308 -0.000000065 2 9 -0.000000235 -0.000001675 0.000000062 3 9 -0.000001286 0.000001139 0.000000124 4 8 0.000001114 0.000000659 -0.000000103 5 1 0.000001202 0.000000741 -0.000000117 6 7 0.000000038 0.000002090 -0.000000106 7 7 0.000000862 0.000001487 -0.000000074 8 7 0.000000299 0.000001751 -0.000000110 9 7 0.000000018 -0.000000140 0.000000008 10 7 -0.000001007 -0.000001972 0.000000069 11 6 0.000000708 0.000001597 0.000000051 12 6 -0.000000216 0.000002058 0.000000061 13 6 0.000000233 0.000001724 -0.000000024 14 6 0.000000280 0.000000757 -0.000000083 15 6 -0.000000175 0.000000420 0.000000107 16 6 -0.000000069 -0.000000458 -0.000000033 17 6 -0.000000462 -0.000001125 -0.000000018 18 6 -0.000001226 -0.000000700 0.000000107 19 6 -0.000001480 -0.000000296 0.000000176 20 6 -0.000001022 0.000000522 -0.000000005 21 6 0.000000082 0.000000632 0.000000013 22 6 0.000000407 0.000000090 -0.000000066 23 6 0.000001203 -0.000000671 -0.000000125 24 6 0.000000496 -0.000000619 -0.000000005 25 6 0.000000193 -0.000000848 -0.000000012 26 6 0.000000659 -0.000001218 -0.000000114 27 6 0.000000338 -0.000001543 0.000000007 28 6 -0.000000419 -0.000001511 -0.000000055 29 6 -0.000000898 -0.000001006 0.000000035 30 6 -0.000000603 -0.000000906 0.000000036 31 6 -0.000000804 -0.000001634 0.000000241 32 1 0.000001073 0.000001445 -0.000000101 33 1 -0.000000693 0.000002382 0.000000070 34 1 0.000000612 -0.000000662 -0.000000077 35 1 -0.000001647 -0.000001345 0.000000193 36 1 -0.000000390 0.000000892 0.000000055 37 1 0.000001635 -0.000001058 -0.000000154 38 1 0.000001258 -0.000001283 -0.000000088 39 1 0.000000711 -0.000001781 -0.000000042 40 1 -0.000001528 -0.000001017 0.000000140 41 1 -0.000000972 -0.000000519 0.000000076 42 1 -0.000000310 0.000001881 0.000000013 43 1 0.000000715 0.000002028 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -2.23D-11 DEPred=-7.44D-11 R= 3.00D-01 Trust test= 3.00D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.76582213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79307 0.20693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 -0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 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0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 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 0.000015 0.000004 NO Predicted change in Energy=-8.280450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726237 5.241568 7.313077 2 9 0 -1.081857 8.017192 3.886830 3 9 0 3.941656 9.708350 4.064323 4 8 0 3.113910 5.632918 4.849580 5 1 0 3.282489 5.418422 3.910388 6 7 0 5.207450 7.486105 0.927567 7 7 0 4.350383 6.048694 2.434534 8 7 0 4.957711 7.084142 3.062221 9 7 0 2.066872 7.504840 8.473768 10 7 0 -0.539463 9.410683 15.374392 11 6 0 4.524250 6.338760 1.157629 12 6 0 5.457650 7.928349 2.149264 13 6 0 4.960710 7.154523 4.513453 14 6 0 3.562371 6.916846 5.053811 15 6 0 2.450004 8.030573 4.955213 16 6 0 1.092097 7.559617 4.616737 17 6 0 0.152594 8.435578 4.211254 18 6 0 0.395058 9.854199 4.354240 19 6 0 1.684733 10.264445 4.333343 20 6 0 2.693058 9.394718 4.472185 21 6 0 3.118948 7.538276 6.306807 22 6 0 2.337674 6.872033 7.368982 23 6 0 1.066141 5.465780 8.879129 24 6 0 1.345594 6.720381 9.345924 25 6 0 0.942361 7.281873 10.649959 26 6 0 0.409109 6.470525 11.659447 27 6 0 0.024250 7.012886 12.874894 28 6 0 0.175043 8.386305 13.099520 29 6 0 0.713312 9.206746 12.102116 30 6 0 1.092562 8.653104 10.889384 31 6 0 -0.220020 8.952807 14.357636 32 1 0 4.145274 5.699385 0.373731 33 1 0 5.983061 8.833411 2.414288 34 1 0 0.855990 6.507979 4.712354 35 1 0 -0.443578 10.491723 4.629356 36 1 0 3.764659 8.310637 6.711803 37 1 0 0.507919 4.673848 9.356457 38 1 0 0.300670 5.402576 11.506639 39 1 0 -0.386335 6.377463 13.651131 40 1 0 0.830752 10.269914 12.278286 41 1 0 1.509775 9.282265 10.112436 42 1 0 5.360175 8.120806 4.807212 43 1 0 5.603752 6.364751 4.909696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227681 0.000000 3 F 5.951020 5.303509 0.000000 4 O 2.854402 4.920986 4.232132 0.000000 5 H 3.745864 5.079535 4.343003 0.978013 0.000000 6 N 7.611276 6.970987 4.047201 4.816575 4.108284 7 N 5.598016 5.957632 4.026953 2.744847 1.927637 8 N 5.648654 6.166599 2.987146 2.949629 2.510056 9 N 2.566249 5.587217 5.273849 4.211308 5.162877 10 N 9.354128 11.584476 12.169088 11.763941 12.726699 11 C 6.849982 6.457097 4.488031 4.014695 3.157004 12 C 6.914276 6.766992 3.022265 4.248980 3.759337 13 C 4.686055 6.135916 2.786076 2.416389 2.488806 14 C 3.358903 4.913395 2.985873 1.375245 1.905524 15 C 3.723159 3.689940 2.415295 2.490116 2.933943 16 C 3.611888 2.338421 3.611399 2.802519 3.143480 17 C 4.722220 1.343193 3.999816 4.126954 4.357751 18 C 5.639425 2.402986 3.561416 5.045466 5.311344 19 C 5.840363 3.592150 2.339940 4.874432 5.120122 20 C 5.123873 4.060813 1.350450 3.804036 4.058815 21 C 2.868291 4.871593 3.227198 2.398734 3.203646 22 C 1.742240 5.012979 4.640929 2.912960 3.868790 23 C 1.714210 6.003885 7.032094 4.523113 5.440848 24 C 2.542488 6.113586 6.600213 4.952436 5.915379 25 C 3.988996 7.097751 7.632442 6.409296 7.373633 26 C 4.704901 8.064039 8.980441 7.375081 8.331335 27 C 6.080143 9.111388 10.011882 8.709534 9.670616 28 C 6.765980 9.305358 9.877751 9.180391 10.144195 29 C 6.299487 8.492855 8.676401 8.434120 9.383841 30 C 4.982981 7.359908 7.470766 7.048873 7.997833 31 C 8.196769 10.547792 11.128464 10.608482 11.571709 32 H 7.363142 6.710960 5.452864 4.593621 3.651202 33 H 7.417549 7.262759 2.766851 4.940226 4.603645 34 H 3.020743 2.591228 4.492622 2.425441 2.778162 35 H 6.282881 2.661212 4.490347 6.025961 6.335525 36 H 3.733080 5.617410 2.999014 3.325888 4.055283 37 H 2.445813 6.604706 8.071149 5.293669 6.157296 38 H 4.432170 8.173682 9.337267 7.230755 8.160547 39 H 6.776735 9.925423 11.033277 9.501229 10.452851 40 H 7.123164 8.896593 8.801266 9.049874 9.978462 41 H 4.920417 6.861132 6.532632 6.602169 7.519122 42 H 5.270188 6.508272 2.254856 3.352177 3.524762 43 H 4.698181 6.962340 3.828430 2.595864 2.698595 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618695 6.149697 0.000000 10 N 15.666581 14.235642 13.682883 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805404 15.401112 12 C 1.323149 2.200119 1.340192 7.188608 14.596804 13 C 3.609627 2.432542 1.452941 4.917429 12.381525 14 C 4.478418 2.869714 2.437497 3.778671 11.382384 15 C 4.911403 3.727346 3.281425 3.578185 10.927072 16 C 5.527342 4.202539 4.193516 3.978677 11.037009 17 C 6.102103 5.145424 5.122090 4.764427 11.226996 18 C 6.364674 5.814786 5.491843 5.028415 11.068594 19 C 5.632763 5.337015 4.737348 4.990448 11.295164 20 C 4.746502 4.253778 3.529223 4.469498 11.371349 21 C 5.770683 4.327792 3.756944 2.409087 9.955450 22 C 7.078454 5.392371 5.045570 1.301664 8.877457 23 C 9.190184 7.256641 7.183302 2.307281 7.767153 24 C 9.293492 7.566190 7.257041 1.377053 6.865391 25 C 10.618738 8.979340 8.586961 2.459685 5.389611 26 C 11.799522 10.040448 9.745697 3.737183 4.831681 27 C 13.031812 11.342231 10.983291 4.876909 3.509230 28 C 13.201966 11.689303 11.194504 5.074799 2.595171 29 C 12.166693 10.801098 10.209803 4.230073 3.509819 30 C 10.841217 9.427664 8.869358 2.846576 4.832466 31 C 14.559375 13.095145 12.565318 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555116 16.147456 33 H 2.151080 3.228111 2.128638 7.336139 14.520360 34 H 5.849491 4.196450 4.458590 4.075316 11.137865 35 H 7.393990 6.894913 6.575823 5.477530 10.799706 36 H 6.018213 4.873858 4.030771 2.576103 9.735297 37 H 10.051893 8.035405 8.076359 3.350222 7.729823 38 H 11.846280 9.955940 9.788968 4.091124 5.632962 39 H 13.943048 12.180173 11.882055 5.839032 3.491919 40 H 12.479739 11.274128 10.588522 4.862920 3.493085 41 H 10.062843 8.802001 8.150187 2.480894 5.648367 42 H 3.934185 3.308009 2.069213 4.966778 12.171064 43 H 4.155940 2.792355 2.085199 5.148974 12.511062 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612702 1.517837 0.000000 15 C 4.646114 4.114576 2.695600 1.577171 0.000000 16 C 5.023505 5.028165 3.891135 2.589680 1.476576 17 C 5.729978 5.714254 4.985018 3.826621 2.448591 18 C 6.294987 5.848133 5.306484 4.375992 2.812398 19 C 5.793015 4.945953 4.520628 3.905255 2.441833 20 C 4.866049 3.897328 3.187856 2.689581 1.467407 21 C 5.470626 4.786110 2.599129 1.467242 1.586395 22 C 6.606543 6.172156 3.887694 2.619524 2.679760 23 C 8.505420 8.404801 6.089223 4.792683 4.887776 24 C 8.791909 8.376163 6.050646 4.834763 4.713244 25 C 10.189393 9.647154 7.336215 6.189877 5.938322 26 C 11.280068 10.865385 8.500009 7.333259 7.179537 27 C 12.569756 12.058153 9.710942 8.584688 8.345137 28 C 12.873104 12.166501 9.906585 8.852499 8.463552 29 C 11.938609 11.099653 8.935312 7.939734 7.448335 30 C 10.575431 9.796375 7.606629 6.570271 6.119198 31 C 14.268200 13.502955 11.268617 10.247575 9.817592 32 H 1.080240 3.137377 4.463145 4.870845 5.412796 33 H 3.151287 1.079551 2.875824 4.062025 4.425307 34 H 5.110855 5.455471 4.160085 2.758308 2.217691 35 H 7.347061 6.895378 6.352689 5.385864 3.812645 36 H 5.942570 4.881509 2.756788 2.175434 2.211869 37 H 9.280282 9.329268 7.031058 5.733540 5.866024 38 H 11.216822 10.978818 8.584285 7.387199 7.378834 39 H 13.423969 12.994243 10.615642 9.476134 9.294976 40 H 12.359811 11.379288 9.330318 8.420086 7.827134 41 H 9.896457 8.990602 6.912659 5.949626 5.389593 42 H 4.146554 2.666688 1.086079 2.177712 2.915328 43 H 3.904357 3.175873 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639114 3.741090 4.073769 3.658352 2.644542 22 C 3.098239 4.146142 4.664304 4.598901 3.857677 23 C 4.748980 5.607435 6.339021 6.638826 6.124098 24 C 4.809759 5.543463 5.970028 6.148282 5.720234 25 C 6.041468 6.588756 6.822938 7.024706 6.759730 26 C 7.159075 7.707322 8.050807 8.348224 8.088515 27 C 8.344841 8.780615 8.989555 9.289130 9.132425 28 C 8.572164 8.888431 8.870346 9.091338 9.043683 29 C 7.673813 7.948258 7.781392 7.900394 7.884832 30 C 6.367245 6.747465 6.681111 6.777076 6.655226 31 C 9.927122 10.166388 10.062741 10.287611 10.315205 32 H 5.548464 6.176959 6.868119 6.524765 5.706290 33 H 5.513154 6.114058 6.002600 4.919986 3.920986 34 H 1.082050 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181276 1.088777 2.160784 3.326651 36 H 3.477919 4.394926 4.392596 3.714907 2.709143 37 H 5.579773 6.383571 7.202148 7.607321 7.135654 38 H 7.262915 7.902131 8.425121 8.775510 8.434706 39 H 9.230575 9.676650 9.956427 10.306266 10.140983 40 H 8.131011 8.300705 7.946896 7.990709 8.072755 41 H 5.774485 6.114145 5.892921 5.864572 5.764134 42 H 4.309026 5.251013 5.278467 4.281193 2.974661 43 H 4.676384 5.872927 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721087 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950450 3.765419 2.422056 30 C 5.133137 4.137119 3.768403 2.486305 1.400057 31 C 8.829805 7.727400 6.620243 5.705448 4.229660 32 H 6.295733 7.319567 9.048614 9.454147 10.879512 33 H 5.003221 6.456380 8.792679 8.603405 9.779683 34 H 2.953773 3.063592 4.300273 4.664203 5.988449 35 H 4.922224 5.323821 6.752772 6.298426 6.962157 36 H 1.085130 2.130200 4.480236 3.913998 4.953059 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288256 4.840341 2.737472 2.738096 2.162736 39 H 8.220315 6.865145 5.070785 4.653168 3.404471 40 H 6.953866 6.157733 5.889770 4.632817 3.404746 41 H 4.484836 3.744486 4.035272 2.679132 2.147664 42 H 2.758844 4.154228 6.486015 6.219160 7.372827 43 H 3.082747 4.119793 6.095446 6.159424 7.451195 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913059 13.228273 13.598822 12.713574 11.341185 33 H 11.051024 12.175632 12.169928 11.034656 9.786559 34 H 6.961552 8.220327 8.621853 7.868435 6.543182 35 H 8.143666 8.961589 8.749809 7.670183 6.702850 36 H 6.254991 7.325197 7.327618 6.258530 4.970872 37 H 2.922597 4.252580 5.282392 5.303583 4.304202 38 H 1.084262 2.131109 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613339 9.735866 9.783581 8.717123 7.449072 43 H 8.517902 9.746554 10.031489 9.150096 7.832246 31 32 33 34 35 31 C 0.000000 32 H 15.006337 0.000000 33 H 13.458679 4.166948 0.000000 34 H 10.008319 5.504259 6.080757 0.000000 35 H 9.851786 7.882538 6.997015 4.191179 0.000000 36 H 8.645739 6.865469 4.864487 3.963298 5.177160 37 H 6.622023 9.745329 9.771021 5.005285 7.556355 38 H 4.582951 11.781796 11.257489 6.905983 8.587802 39 H 2.675670 14.045804 13.147909 9.025637 9.915787 40 H 2.676301 13.175516 11.220886 8.449622 7.757529 41 H 4.595917 10.706319 8.914777 6.106143 5.944960 42 H 11.092403 5.195673 2.573301 4.785174 6.271876 43 H 11.396400 4.810909 3.530611 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591395 2.279755 0.000000 39 H 8.313975 4.705977 2.453818 0.000000 40 H 6.590319 6.321176 4.956552 4.303159 0.000000 41 H 4.194386 4.776267 4.296246 4.955347 2.475364 42 H 2.491822 7.491430 8.824381 10.690020 8.997293 43 H 3.227434 6.971395 8.518693 10.596886 9.608744 41 42 43 41 H 0.000000 42 H 6.657325 0.000000 43 H 7.234712 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258411 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8522300265 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8180826337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000021 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2318 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2503 1724. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001343 -0.000000224 -0.000000167 2 9 -0.000000254 -0.000001675 -0.000000015 3 9 -0.000001110 0.000001163 0.000000152 4 8 0.000001113 0.000000647 -0.000000133 5 1 0.000001222 0.000000814 -0.000000087 6 7 0.000000093 0.000001949 0.000000031 7 7 0.000000785 0.000001519 -0.000000070 8 7 0.000000277 0.000001737 0.000000056 9 7 0.000000085 -0.000000106 -0.000000054 10 7 -0.000001052 -0.000001903 0.000000189 11 6 0.000000639 0.000001666 -0.000000166 12 6 -0.000000138 0.000002082 -0.000000028 13 6 0.000000280 0.000001707 -0.000000031 14 6 0.000000418 0.000000871 0.000000048 15 6 -0.000000286 0.000000285 -0.000000069 16 6 0.000000086 -0.000000532 0.000000103 17 6 -0.000000493 -0.000000864 0.000000114 18 6 -0.000001254 -0.000001051 0.000000096 19 6 -0.000001535 0.000000047 0.000000053 20 6 -0.000001091 0.000000229 0.000000185 21 6 0.000000010 0.000000524 -0.000000065 22 6 0.000000398 0.000000047 0.000000011 23 6 0.000001216 -0.000000787 -0.000000092 24 6 0.000000471 -0.000000565 -0.000000086 25 6 0.000000171 -0.000000901 -0.000000018 26 6 0.000000582 -0.000001249 0.000000022 27 6 0.000000294 -0.000001347 -0.000000026 28 6 -0.000000483 -0.000001338 0.000000193 29 6 -0.000000915 -0.000001206 0.000000240 30 6 -0.000000565 -0.000000692 0.000000108 31 6 -0.000000621 -0.000001920 -0.000000327 32 1 0.000001006 0.000001470 -0.000000099 33 1 -0.000000700 0.000002367 0.000000056 34 1 0.000000596 -0.000000577 -0.000000004 35 1 -0.000001651 -0.000001343 0.000000047 36 1 -0.000000438 0.000000915 0.000000025 37 1 0.000001644 -0.000001057 -0.000000133 38 1 0.000001186 -0.000001289 -0.000000150 39 1 0.000000646 -0.000001768 -0.000000109 40 1 -0.000001444 -0.000001057 0.000000139 41 1 -0.000000889 -0.000000546 0.000000100 42 1 -0.000000306 0.000001914 0.000000032 43 1 0.000000663 0.000002040 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000079 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -5.00D-12 DEPred=-8.28D-12 R= 6.04D-01 Trust test= 6.04D-01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.66914433D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28214 0.71786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 -0.00000 0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 -0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98043 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 -0.00000 0.00000 2.58417 R35 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 -0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 -0.00000 0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 -0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 -0.00000 0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.176852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726250 5.241564 7.313085 2 9 0 -1.081849 8.017179 3.886817 3 9 0 3.941664 9.708348 4.064339 4 8 0 3.113912 5.632917 4.849585 5 1 0 3.282484 5.418425 3.910391 6 7 0 5.207440 7.486116 0.927567 7 7 0 4.350361 6.048709 2.434531 8 7 0 4.957705 7.084146 3.062220 9 7 0 2.066875 7.504840 8.473771 10 7 0 -0.539475 9.410686 15.374390 11 6 0 4.524226 6.338779 1.157626 12 6 0 5.457651 7.928351 2.149265 13 6 0 4.960711 7.154521 4.513453 14 6 0 3.562374 6.916844 5.053815 15 6 0 2.450005 8.030572 4.955218 16 6 0 1.092100 7.559613 4.616742 17 6 0 0.152600 8.435570 4.211243 18 6 0 0.395062 9.854191 4.354216 19 6 0 1.684736 10.264441 4.333327 20 6 0 2.693060 9.394715 4.472186 21 6 0 3.118953 7.538275 6.306811 22 6 0 2.337680 6.872032 7.368987 23 6 0 1.066153 5.465776 8.879136 24 6 0 1.345600 6.720380 9.345929 25 6 0 0.942364 7.281872 10.649963 26 6 0 0.409102 6.470526 11.659447 27 6 0 0.024240 7.012888 12.874893 28 6 0 0.175039 8.386306 13.099521 29 6 0 0.713317 9.206745 12.102120 30 6 0 1.092571 8.653103 10.889390 31 6 0 -0.220028 8.952809 14.357635 32 1 0 4.145237 5.699413 0.373727 33 1 0 5.983075 8.833405 2.414291 34 1 0 0.855992 6.507976 4.712370 35 1 0 -0.443578 10.491718 4.629315 36 1 0 3.764664 8.310637 6.711806 37 1 0 0.507935 4.673843 9.356466 38 1 0 0.300658 5.402578 11.506638 39 1 0 -0.386353 6.377467 13.651126 40 1 0 0.830763 10.269913 12.278293 41 1 0 1.509790 9.282263 10.112445 42 1 0 5.360180 8.120801 4.807214 43 1 0 5.603752 6.364744 4.909689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227693 0.000000 3 F 5.951014 5.303512 0.000000 4 O 2.854399 4.920980 4.232130 0.000000 5 H 3.745861 5.079516 4.343001 0.978013 0.000000 6 N 7.611277 6.970964 4.047201 4.816579 4.108289 7 N 5.598011 5.957593 4.026942 2.744845 1.927636 8 N 5.648652 6.166581 2.987141 2.949630 2.510057 9 N 2.566249 5.587227 5.273839 4.211307 5.162875 10 N 9.354128 11.584487 12.169078 11.763940 12.726696 11 C 6.849980 6.457057 4.488023 4.014697 3.157006 12 C 6.914277 6.766982 3.022269 4.248984 3.759341 13 C 4.686052 6.135909 2.786071 2.416388 2.488807 14 C 3.358901 4.913393 2.985869 1.375245 1.905523 15 C 3.723161 3.689940 2.415293 2.490117 2.933939 16 C 3.611892 2.338421 3.611402 2.802517 3.143469 17 C 4.722232 1.343193 3.999819 4.126950 4.357734 18 C 5.639441 2.402986 3.561416 5.045463 5.311329 19 C 5.840375 3.592151 2.339939 4.874432 5.120112 20 C 5.123875 4.060813 1.350450 3.804034 4.058808 21 C 2.868290 4.871597 3.227189 2.398734 3.203645 22 C 1.742239 5.012988 4.640921 2.912959 3.868788 23 C 1.714210 6.003900 7.032087 4.523111 5.440845 24 C 2.542488 6.113599 6.600204 4.952435 5.915377 25 C 3.988996 7.097764 7.632432 6.409295 7.373631 26 C 4.704900 8.064046 8.980431 7.375080 8.331333 27 C 6.080142 9.111396 10.011872 8.709533 9.670614 28 C 6.765980 9.305371 9.877741 9.180390 10.144192 29 C 6.299488 8.492873 8.676391 8.434119 9.383838 30 C 4.982981 7.359927 7.470756 7.048872 7.997831 31 C 8.196769 10.547804 11.128453 10.608481 11.571706 32 H 7.363139 6.710907 5.452854 4.593621 3.651203 33 H 7.417551 7.262762 2.766865 4.940231 4.603650 34 H 3.020740 2.591227 4.492626 2.425440 2.778157 35 H 6.282905 2.661209 4.490347 6.025961 6.335510 36 H 3.733079 5.617416 2.999000 3.325888 4.055282 37 H 2.445813 6.604723 8.071142 5.293667 6.157293 38 H 4.432169 8.173685 9.337258 7.230754 8.160546 39 H 6.776734 9.925427 11.033268 9.501228 10.452849 40 H 7.123164 8.896615 8.801256 9.049873 9.978459 41 H 4.920418 6.861157 6.532622 6.602168 7.519120 42 H 5.270185 6.508272 2.254852 3.352176 3.524762 43 H 4.698178 6.962332 3.828425 2.595860 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618689 6.149697 0.000000 10 N 15.666578 14.235635 13.682883 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401105 12 C 1.323149 2.200119 1.340192 7.188609 14.596807 13 C 3.609627 2.432542 1.452941 4.917431 12.381530 14 C 4.478419 2.869709 2.437497 3.778671 11.382384 15 C 4.911400 3.727331 3.281421 3.578184 10.927069 16 C 5.527335 4.202516 4.193508 3.978676 11.037005 17 C 6.102081 5.145387 5.122073 4.764437 11.227006 18 C 6.364644 5.814746 5.491823 5.028434 11.068617 19 C 5.632737 5.336982 4.737332 4.990462 11.295180 20 C 4.746491 4.253756 3.529213 4.469500 11.371350 21 C 5.770681 4.327785 3.756942 2.409087 9.955450 22 C 7.078454 5.392365 5.045569 1.301664 8.877458 23 C 9.190184 7.256636 7.183301 2.307281 7.767153 24 C 9.293491 7.566184 7.257040 1.377053 6.865391 25 C 10.618736 8.979335 8.586961 2.459685 5.389610 26 C 11.799522 10.040444 9.745698 3.737184 4.831680 27 C 13.031811 11.342227 10.983292 4.876910 3.509229 28 C 13.201964 11.689297 11.194504 5.074799 2.595171 29 C 12.166690 10.801091 10.209802 4.230073 3.509818 30 C 10.841214 9.427656 8.869356 2.846576 4.832466 31 C 14.559372 13.095139 12.565319 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555108 16.147444 33 H 2.151080 3.228111 2.128638 7.336144 14.520367 34 H 5.849494 4.196437 4.458589 4.075306 11.137851 35 H 7.393956 6.894871 6.575803 5.477560 10.799743 36 H 6.018210 4.873852 4.030770 2.576105 9.735301 37 H 10.051893 8.035401 8.076357 3.350222 7.729823 38 H 11.846281 9.955938 9.788971 4.091125 5.632961 39 H 13.943048 12.180170 11.882058 5.839033 3.491919 40 H 12.479735 11.274120 10.588520 4.862920 3.493084 41 H 10.062839 8.801992 8.150184 2.480893 5.648366 42 H 3.934185 3.308009 2.069213 4.966781 12.171070 43 H 4.155939 2.792360 2.085199 5.148981 12.511074 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612705 1.517837 0.000000 15 C 4.646102 4.114579 2.695601 1.577173 0.000000 16 C 5.023485 5.028165 3.891133 2.589679 1.476575 17 C 5.729941 5.714245 4.985013 3.826619 2.448590 18 C 6.294943 5.848118 5.306480 4.375993 2.812398 19 C 5.792979 4.945941 4.520626 3.905257 2.441835 20 C 4.866027 3.897326 3.187854 2.689581 1.467407 21 C 5.470621 4.786111 2.599130 1.467241 1.586395 22 C 6.606538 6.172158 3.887694 2.619524 2.679759 23 C 8.505417 8.404802 6.089223 4.792682 4.887776 24 C 8.791905 8.376165 6.050647 4.834762 4.713242 25 C 10.189388 9.647156 7.336218 6.189876 5.938320 26 C 11.280064 10.865388 8.500013 7.333260 7.179534 27 C 12.569751 12.058156 9.710947 8.584688 8.345134 28 C 12.873097 12.166504 9.906589 8.852499 8.463550 29 C 11.938602 11.099655 8.935315 7.939734 7.448334 30 C 10.575424 9.796376 7.606631 6.570271 6.119197 31 C 14.268193 13.502958 11.268622 10.247575 9.817589 32 H 1.080240 3.137377 4.463145 4.870841 5.412779 33 H 3.151286 1.079551 2.875823 4.062030 4.425318 34 H 5.110848 5.455478 4.160085 2.758307 2.217690 35 H 7.347013 6.895361 6.352688 5.385868 3.812647 36 H 5.942564 4.881509 2.756790 2.175434 2.211868 37 H 9.280279 9.329269 7.031056 5.733538 5.866025 38 H 11.216820 10.978822 8.584290 7.387199 7.378831 39 H 13.423965 12.994247 10.615648 9.476135 9.294972 40 H 12.359802 11.379289 9.330321 8.420086 7.827133 41 H 9.896449 8.990602 6.912659 5.949625 5.389594 42 H 4.146554 2.666689 1.086079 2.177712 2.915333 43 H 3.904360 3.175870 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353515 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639114 3.741095 4.073779 3.658360 2.644543 22 C 3.098240 4.146151 4.664320 4.598914 3.857678 23 C 4.748982 5.607448 6.339042 6.638841 6.124100 24 C 4.809759 5.543476 5.970049 6.148298 5.720235 25 C 6.041466 6.588768 6.822961 7.024722 6.759732 26 C 7.159070 7.707330 8.050825 8.348237 8.088515 27 C 8.344836 8.780622 8.989574 9.289144 9.132425 28 C 8.572162 8.888442 8.870369 9.091355 9.043684 29 C 7.673813 7.948274 7.781420 7.900413 7.884835 30 C 6.367247 6.747482 6.681140 6.777096 6.655229 31 C 9.927118 10.166399 10.062764 10.287627 10.315206 32 H 5.548438 6.176911 6.868063 6.524721 5.706263 33 H 5.513164 6.114062 6.002600 4.919988 3.920995 34 H 1.082050 2.112227 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477919 4.394932 4.392608 3.714917 2.709143 37 H 5.579776 6.383586 7.202170 7.607337 7.135657 38 H 7.262909 7.902135 8.425135 8.775521 8.434706 39 H 9.230569 9.676655 9.956443 10.306278 10.140983 40 H 8.131014 8.300723 7.946927 7.990731 8.072759 41 H 5.774490 6.114167 5.892955 5.864596 5.764139 42 H 4.309028 5.251014 5.278470 4.281197 2.974665 43 H 4.676380 5.872921 6.294064 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093775 4.721087 3.028426 2.508350 1.400610 27 C 7.279628 5.973847 4.409672 3.779569 2.421904 28 C 7.451623 6.309442 5.209148 4.270243 2.794440 29 C 6.492802 5.521955 4.950451 3.765419 2.422056 30 C 5.133137 4.137118 3.768404 2.486306 1.400057 31 C 8.829806 7.727400 6.620243 5.705448 4.229660 32 H 6.295726 7.319560 9.048609 9.454139 10.879503 33 H 5.003226 6.456385 8.792683 8.603410 9.779689 34 H 2.953769 3.063585 4.300266 4.664193 5.988438 35 H 4.922240 5.323845 6.752804 6.298460 6.962194 36 H 1.085130 2.130200 4.480236 3.914000 4.953061 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288258 4.840342 2.737470 2.738096 2.162736 39 H 8.220317 6.865146 5.070783 4.653168 3.404471 40 H 6.953866 6.157733 5.889771 4.632817 3.404746 41 H 4.484835 3.744486 4.035274 2.679132 2.147664 42 H 2.758846 4.154228 6.486014 6.219161 7.372830 43 H 3.082751 4.119796 6.095446 6.159429 7.451202 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913051 13.228264 13.598812 12.713562 11.341174 33 H 11.051031 12.175639 12.169935 11.034662 9.786565 34 H 6.961537 8.220312 8.621840 7.868426 6.543173 35 H 8.143697 8.961622 8.749848 7.670227 6.702895 36 H 6.254995 7.325201 7.327621 6.258532 4.970873 37 H 2.922595 4.252579 5.282392 5.303584 4.304204 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613343 9.735871 9.783585 8.717125 7.449074 43 H 8.517912 9.746565 10.031500 9.150104 7.832252 31 32 33 34 35 31 C 0.000000 32 H 15.006326 0.000000 33 H 13.458686 4.166948 0.000000 34 H 10.008305 5.504246 6.080770 0.000000 35 H 9.851824 7.882477 6.997014 4.191178 0.000000 36 H 8.645743 6.865462 4.864491 3.963294 5.177179 37 H 6.622022 9.745324 9.771024 5.005279 7.556388 38 H 4.582951 11.781791 11.257496 6.905967 8.587828 39 H 2.675670 14.045796 13.147917 9.025620 9.915817 40 H 2.676301 13.175503 11.220892 8.449615 7.757577 41 H 4.595917 10.706307 8.914781 6.106139 5.945010 42 H 11.092408 5.195672 2.573302 4.785176 6.271882 43 H 11.396411 4.810913 3.530606 4.754017 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591400 2.279750 0.000000 39 H 8.313980 4.705975 2.453818 0.000000 40 H 6.590320 6.321178 4.956552 4.303159 0.000000 41 H 4.194384 4.776270 4.296246 4.955347 2.475364 42 H 2.491823 7.491428 8.824386 10.690026 8.997295 43 H 3.227441 6.971394 8.518704 10.596898 9.608751 41 42 43 41 H 0.000000 42 H 6.657325 0.000000 43 H 7.234716 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258416 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526025151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184551125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000021 -0.000011 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2028 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1799 1307. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001298 -0.000000295 -0.000000118 2 9 -0.000000249 -0.000001678 0.000000030 3 9 -0.000001152 0.000001146 0.000000078 4 8 0.000001115 0.000000660 -0.000000065 5 1 0.000001206 0.000000774 -0.000000137 6 7 0.000000019 0.000002028 -0.000000043 7 7 0.000000948 0.000001437 -0.000000119 8 7 0.000000272 0.000001819 0.000000010 9 7 0.000000063 -0.000000136 0.000000047 10 7 -0.000001006 -0.000001954 0.000000100 11 6 0.000000658 0.000001587 -0.000000074 12 6 -0.000000188 0.000002075 0.000000057 13 6 0.000000166 0.000001700 0.000000007 14 6 0.000000352 0.000000925 -0.000000090 15 6 -0.000000189 0.000000162 0.000000063 16 6 -0.000000031 -0.000000478 -0.000000010 17 6 -0.000000460 -0.000000969 0.000000007 18 6 -0.000001228 -0.000000761 0.000000134 19 6 -0.000001677 -0.000000226 0.000000153 20 6 -0.000000989 0.000000489 0.000000102 21 6 0.000000035 0.000000558 -0.000000006 22 6 0.000000407 0.000000076 -0.000000068 23 6 0.000001198 -0.000000689 -0.000000141 24 6 0.000000490 -0.000000580 -0.000000023 25 6 0.000000179 -0.000000872 -0.000000014 26 6 0.000000657 -0.000001216 -0.000000077 27 6 0.000000343 -0.000001470 -0.000000012 28 6 -0.000000441 -0.000001438 0.000000047 29 6 -0.000000925 -0.000001086 0.000000112 30 6 -0.000000607 -0.000000844 0.000000041 31 6 -0.000000758 -0.000001726 0.000000061 32 1 0.000001073 0.000001445 -0.000000106 33 1 -0.000000710 0.000002386 0.000000061 34 1 0.000000610 -0.000000635 -0.000000078 35 1 -0.000001597 -0.000001378 0.000000185 36 1 -0.000000404 0.000000926 0.000000042 37 1 0.000001636 -0.000001059 -0.000000149 38 1 0.000001237 -0.000001289 -0.000000108 39 1 0.000000696 -0.000001781 -0.000000055 40 1 -0.000001501 -0.000001026 0.000000139 41 1 -0.000000948 -0.000000526 0.000000076 42 1 -0.000000308 0.000001890 0.000000018 43 1 0.000000711 0.000002030 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000028 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 1.73D-11 DEPred=-3.18D-11 R=-5.44D-01 Trust test=-5.44D-01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.23704470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86388 0.13612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98043 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 -0.00000 -0.00000 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-0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.186710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726236 5.241569 7.313079 2 9 0 -1.081853 8.017175 3.886813 3 9 0 3.941654 9.708350 4.064330 4 8 0 3.113914 5.632917 4.849585 5 1 0 3.282491 5.418423 3.910392 6 7 0 5.207448 7.486113 0.927570 7 7 0 4.350378 6.048702 2.434536 8 7 0 4.957711 7.084147 3.062223 9 7 0 2.066873 7.504840 8.473770 10 7 0 -0.539457 9.410683 15.374396 11 6 0 4.524244 6.338770 1.157630 12 6 0 5.457651 7.928354 2.149267 13 6 0 4.960710 7.154526 4.513456 14 6 0 3.562372 6.916847 5.053814 15 6 0 2.450002 8.030571 4.955213 16 6 0 1.092097 7.559610 4.616734 17 6 0 0.152595 8.435566 4.211241 18 6 0 0.395053 9.854188 4.354222 19 6 0 1.684727 10.264439 4.333331 20 6 0 2.693054 9.394716 4.472182 21 6 0 3.118946 7.538277 6.306809 22 6 0 2.337673 6.872034 7.368984 23 6 0 1.066140 5.465781 8.879130 24 6 0 1.345594 6.720382 9.345926 25 6 0 0.942363 7.281873 10.649962 26 6 0 0.409094 6.470528 11.659444 27 6 0 0.024237 7.012889 12.874892 28 6 0 0.175047 8.386305 13.099524 29 6 0 0.713331 9.206743 12.102126 30 6 0 1.092580 8.653102 10.889394 31 6 0 -0.220015 8.952808 14.357640 32 1 0 4.145264 5.699398 0.373732 33 1 0 5.983066 8.833413 2.414292 34 1 0 0.855993 6.507972 4.712355 35 1 0 -0.443587 10.491711 4.629327 36 1 0 3.764654 8.310642 6.711804 37 1 0 0.507919 4.673849 9.356458 38 1 0 0.300641 5.402582 11.506631 39 1 0 -0.386361 6.377469 13.651123 40 1 0 0.830785 10.269909 12.278301 41 1 0 1.509805 9.282261 10.112450 42 1 0 5.360175 8.120809 4.807215 43 1 0 5.603753 6.364754 4.909697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227681 0.000000 3 F 5.951016 5.303510 0.000000 4 O 2.854402 4.920983 4.232131 0.000000 5 H 3.745863 5.079525 4.343002 0.978013 0.000000 6 N 7.611277 6.970972 4.047201 4.816577 4.108287 7 N 5.598015 5.957611 4.026948 2.744846 1.927637 8 N 5.648654 6.166589 2.987144 2.949629 2.510057 9 N 2.566249 5.587230 5.273844 4.211307 5.162876 10 N 9.354128 11.584499 12.169083 11.763940 12.726698 11 C 6.849982 6.457074 4.488027 4.014696 3.157006 12 C 6.914277 6.766984 3.022267 4.248982 3.759340 13 C 4.686056 6.135912 2.786074 2.416388 2.488807 14 C 3.358903 4.913394 2.985871 1.375245 1.905524 15 C 3.723157 3.689940 2.415294 2.490116 2.933940 16 C 3.611886 2.338421 3.611400 2.802518 3.143474 17 C 4.722220 1.343193 3.999817 4.126952 4.357742 18 C 5.639427 2.402986 3.561416 5.045465 5.311336 19 C 5.840364 3.592150 2.339940 4.874432 5.120117 20 C 5.123871 4.060813 1.350450 3.804035 4.058811 21 C 2.868291 4.871595 3.227194 2.398734 3.203645 22 C 1.742240 5.012985 4.640925 2.912959 3.868789 23 C 1.714210 6.003892 7.032090 4.523113 5.440847 24 C 2.542488 6.113598 6.600208 4.952436 5.915378 25 C 3.988996 7.097767 7.632437 6.409296 7.373633 26 C 4.704901 8.064045 8.980436 7.375081 8.331335 27 C 6.080143 9.111398 10.011877 8.709534 9.670615 28 C 6.765981 9.305379 9.877746 9.180391 10.144194 29 C 6.299488 8.492886 8.676396 8.434120 9.383840 30 C 4.982981 7.359938 7.470761 7.048872 7.997832 31 C 8.196769 10.547815 11.128458 10.608481 11.571708 32 H 7.363140 6.710930 5.452859 4.593622 3.651203 33 H 7.417551 7.262758 2.766857 4.940228 4.603648 34 H 3.020738 2.591227 4.492624 2.425441 2.778157 35 H 6.282885 2.661211 4.490347 6.025961 6.335517 36 H 3.733080 5.617413 2.999006 3.325888 4.055283 37 H 2.445813 6.604712 8.071144 5.293669 6.157295 38 H 4.432170 8.173678 9.337263 7.230756 8.160547 39 H 6.776735 9.925426 11.033272 9.501229 10.452851 40 H 7.123164 8.896632 8.801260 9.049873 9.978461 41 H 4.920418 6.861173 6.532627 6.602168 7.519122 42 H 5.270189 6.508272 2.254854 3.352176 3.524762 43 H 4.698184 6.962336 3.828428 2.595862 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149696 0.000000 10 N 15.666578 14.235638 13.682881 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401109 12 C 1.323149 2.200119 1.340192 7.188608 14.596803 13 C 3.609627 2.432542 1.452941 4.917429 12.381523 14 C 4.478417 2.869712 2.437497 3.778671 11.382383 15 C 4.911400 3.727338 3.281422 3.578187 10.927074 16 C 5.527336 4.202526 4.193511 3.978682 11.037017 17 C 6.102089 5.145405 5.122081 4.764438 11.227013 18 C 6.364657 5.814767 5.491833 5.028429 11.068616 19 C 5.632749 5.336999 4.737340 4.990457 11.295177 20 C 4.746495 4.253767 3.529218 4.469501 11.371352 21 C 5.770681 4.327789 3.756943 2.409087 9.955449 22 C 7.078454 5.392368 5.045570 1.301664 8.877457 23 C 9.190184 7.256639 7.183303 2.307281 7.767154 24 C 9.293491 7.566188 7.257040 1.377053 6.865391 25 C 10.618737 8.979338 8.586961 2.459685 5.389610 26 C 11.799522 10.040447 9.745698 3.737184 4.831680 27 C 13.031811 11.342230 10.983292 4.876910 3.509229 28 C 13.201964 11.689300 11.194502 5.074799 2.595171 29 C 12.166690 10.801094 10.209799 4.230072 3.509818 30 C 10.841214 9.427660 8.869354 2.846575 4.832466 31 C 14.559372 13.095142 12.565316 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147451 33 H 2.151080 3.228111 2.128638 7.336140 14.520360 34 H 5.849489 4.196441 4.458588 4.075318 11.137869 35 H 7.393972 6.894892 6.575813 5.477549 10.799737 36 H 6.018211 4.873855 4.030770 2.576102 9.735295 37 H 10.051893 8.035404 8.076359 3.350222 7.729824 38 H 11.846281 9.955941 9.788972 4.091126 5.632961 39 H 13.943048 12.180173 11.882057 5.839033 3.491919 40 H 12.479735 11.274123 10.588516 4.862919 3.493084 41 H 10.062839 8.801996 8.150181 2.480891 5.648366 42 H 3.934185 3.308009 2.069213 4.966778 12.171062 43 H 4.155940 2.792357 2.085199 5.148975 12.511062 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612703 1.517837 0.000000 15 C 4.646107 4.114576 2.695600 1.577172 0.000000 16 C 5.023493 5.028163 3.891134 2.589679 1.476576 17 C 5.729957 5.714248 4.985015 3.826620 2.448590 18 C 6.294964 5.848124 5.306482 4.375992 2.812398 19 C 5.792996 4.945946 4.520627 3.905256 2.441834 20 C 4.866037 3.897326 3.187855 2.689581 1.467407 21 C 5.470623 4.786110 2.599129 1.467242 1.586395 22 C 6.606540 6.172156 3.887694 2.619524 2.679760 23 C 8.505419 8.404802 6.089224 4.792683 4.887775 24 C 8.791907 8.376163 6.050646 4.834763 4.713244 25 C 10.189391 9.647154 7.336215 6.189876 5.938324 26 C 11.280067 10.865387 8.500012 7.333260 7.179536 27 C 12.569754 12.058154 9.710944 8.584689 8.345137 28 C 12.873101 12.166501 9.906584 8.852498 8.463555 29 C 11.938606 11.099651 8.935308 7.939733 7.448340 30 C 10.575427 9.796373 7.606625 6.570270 6.119202 31 C 14.268197 13.502954 11.268616 10.247574 9.817594 32 H 1.080240 3.137377 4.463145 4.870843 5.412786 33 H 3.151287 1.079551 2.875824 4.062027 4.425311 34 H 5.110848 5.455472 4.160084 2.758308 2.217691 35 H 7.347036 6.895369 6.352689 5.385866 3.812646 36 H 5.942567 4.881508 2.756789 2.175434 2.211868 37 H 9.280281 9.329269 7.031059 5.733539 5.866023 38 H 11.216822 10.978822 8.584291 7.387201 7.378832 39 H 13.423967 12.994245 10.615647 9.476136 9.294974 40 H 12.359806 11.379284 9.330312 8.420084 7.827140 41 H 9.896453 8.990597 6.912651 5.949623 5.389600 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904359 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639114 3.741093 4.073774 3.658355 2.644542 22 C 3.098241 4.146148 4.664312 4.598906 3.857677 23 C 4.748980 5.607440 6.339028 6.638830 6.124097 24 C 4.809763 5.543473 5.970040 6.148290 5.720235 25 C 6.041473 6.588769 6.822954 7.024716 6.759733 26 C 7.159075 7.707327 8.050815 8.348229 8.088515 27 C 8.344842 8.780622 8.989566 9.289137 9.132426 28 C 8.572171 8.888448 8.870366 9.091351 9.043686 29 C 7.673826 7.948283 7.781420 7.900412 7.884838 30 C 6.367259 6.747490 6.681139 6.777094 6.655231 31 C 9.927129 10.166405 10.062762 10.287624 10.315209 32 H 5.548448 6.176933 6.868090 6.524743 5.706276 33 H 5.513157 6.114058 6.002599 4.919986 3.920989 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394928 4.392600 3.714910 2.709142 37 H 5.579773 6.383575 7.202154 7.607325 7.135653 38 H 7.262910 7.902128 8.425122 8.775511 8.434705 39 H 9.230573 9.676653 9.956433 10.306270 10.140982 40 H 8.131028 8.300736 7.946932 7.990732 8.072763 41 H 5.774504 6.114179 5.892959 5.864597 5.764143 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093775 4.721088 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209148 4.270243 2.794440 29 C 6.492801 5.521955 4.950451 3.765419 2.422056 30 C 5.133135 4.137118 3.768404 2.486305 1.400057 31 C 8.829804 7.727400 6.620243 5.705448 4.229660 32 H 6.295729 7.319563 9.048612 9.454143 10.879509 33 H 5.003223 6.456382 8.792681 8.603406 9.779684 34 H 2.953772 3.063592 4.300272 4.664205 5.988452 35 H 4.922231 5.323832 6.752783 6.298444 6.962181 36 H 1.085130 2.130200 4.480236 3.913998 4.953058 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288259 4.840343 2.737470 2.738096 2.162736 39 H 8.220317 6.865146 5.070784 4.653168 3.404471 40 H 6.953863 6.157732 5.889771 4.632817 3.404746 41 H 4.484833 3.744485 4.035274 2.679132 2.147664 42 H 2.758845 4.154228 6.486016 6.219160 7.372826 43 H 3.082750 4.119794 6.095448 6.159426 7.451196 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913056 13.228269 13.598818 12.713569 11.341181 33 H 11.051028 12.175635 12.169928 11.034654 9.786558 34 H 6.961548 8.220326 8.621857 7.868445 6.543192 35 H 8.143679 8.961606 8.749838 7.670223 6.702889 36 H 6.254993 7.325198 7.327617 6.258525 4.970867 37 H 2.922596 4.252580 5.282393 5.303585 4.304204 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613342 9.735868 9.783579 8.717117 7.449067 43 H 8.517908 9.746559 10.031490 9.150091 7.832241 31 32 33 34 35 31 C 0.000000 32 H 15.006333 0.000000 33 H 13.458679 4.166948 0.000000 34 H 10.008323 5.504248 6.080761 0.000000 35 H 9.851816 7.882506 6.997014 4.191179 0.000000 36 H 8.645737 6.865465 4.864489 3.963297 5.177167 37 H 6.622024 9.745327 9.771023 5.005283 7.556365 38 H 4.582951 11.781794 11.257495 6.905975 8.587806 39 H 2.675670 14.045801 13.147914 9.025632 9.915799 40 H 2.676301 13.175512 11.220882 8.449636 7.757578 41 H 4.595917 10.706315 8.914773 6.106159 5.945010 42 H 11.092401 5.195673 2.573301 4.785175 6.271879 43 H 11.396400 4.810911 3.530609 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591401 2.279750 0.000000 39 H 8.313978 4.705975 2.453818 0.000000 40 H 6.590312 6.321179 4.956552 4.303159 0.000000 41 H 4.194376 4.776271 4.296246 4.955347 2.475364 42 H 2.491823 7.491430 8.824387 10.690024 8.997284 43 H 3.227438 6.971397 8.518704 10.596894 9.608735 41 42 43 41 H 0.000000 42 H 6.657315 0.000000 43 H 7.234702 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258411 0.0643662 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8523446940 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8181972976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000008 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2354 1839. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1950 1825. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001354 -0.000000258 -0.000000132 2 9 -0.000000235 -0.000001648 0.000000029 3 9 -0.000001211 0.000001155 0.000000114 4 8 0.000001116 0.000000624 -0.000000151 5 1 0.000001213 0.000000806 -0.000000077 6 7 0.000000105 0.000002025 0.000000022 7 7 0.000000766 0.000001517 -0.000000069 8 7 0.000000305 0.000001713 -0.000000053 9 7 0.000000021 -0.000000128 -0.000000086 10 7 -0.000001024 -0.000001961 0.000000068 11 6 0.000000691 0.000001618 -0.000000037 12 6 -0.000000210 0.000002102 -0.000000030 13 6 0.000000335 0.000001719 -0.000000076 14 6 0.000000303 0.000000729 0.000000013 15 6 -0.000000282 0.000000443 -0.000000037 16 6 0.000000061 -0.000000492 0.000000032 17 6 -0.000000527 -0.000001105 0.000000079 18 6 -0.000001293 -0.000000906 0.000000107 19 6 -0.000001317 -0.000000061 0.000000102 20 6 -0.000001108 0.000000326 0.000000111 21 6 0.000000047 0.000000589 0.000000007 22 6 0.000000389 0.000000083 0.000000024 23 6 0.000001215 -0.000000747 -0.000000085 24 6 0.000000496 -0.000000580 -0.000000071 25 6 0.000000172 -0.000000888 -0.000000003 26 6 0.000000658 -0.000001247 -0.000000041 27 6 0.000000341 -0.000001558 -0.000000032 28 6 -0.000000440 -0.000001445 0.000000022 29 6 -0.000000902 -0.000001058 0.000000029 30 6 -0.000000606 -0.000000773 0.000000052 31 6 -0.000000768 -0.000001689 0.000000161 32 1 0.000001025 0.000001457 -0.000000106 33 1 -0.000000694 0.000002364 0.000000060 34 1 0.000000602 -0.000000591 -0.000000032 35 1 -0.000001687 -0.000001318 0.000000132 36 1 -0.000000409 0.000000896 0.000000039 37 1 0.000001648 -0.000001052 -0.000000138 38 1 0.000001261 -0.000001281 -0.000000105 39 1 0.000000702 -0.000001780 -0.000000047 40 1 -0.000001524 -0.000001018 0.000000136 41 1 -0.000000963 -0.000000537 0.000000088 42 1 -0.000000299 0.000001919 0.000000036 43 1 0.000000670 0.000002035 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000887 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 0.000000052 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -2.00D-11 DEPred=-3.19D-12 R= 6.28D+00 Trust test= 6.28D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.87984711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59883 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00001 0.00001 2.98043 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 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0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.362119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726299 5.241542 7.313103 2 9 0 -1.081843 8.017233 3.886880 3 9 0 3.941696 9.708337 4.064350 4 8 0 3.113899 5.632912 4.849574 5 1 0 3.282457 5.418427 3.910376 6 7 0 5.207417 7.486112 0.927550 7 7 0 4.350320 6.048713 2.434510 8 7 0 4.957691 7.084133 3.062202 9 7 0 2.066888 7.504833 8.473770 10 7 0 -0.539553 9.410700 15.374350 11 6 0 4.524181 6.338789 1.157606 12 6 0 5.457647 7.928334 2.149249 13 6 0 4.960714 7.154495 4.513435 14 6 0 3.562379 6.916831 5.053811 15 6 0 2.450025 8.030577 4.955237 16 6 0 1.092109 7.559637 4.616777 17 6 0 0.152616 8.435607 4.211290 18 6 0 0.395098 9.854225 4.354262 19 6 0 1.684778 10.264458 4.333359 20 6 0 2.693092 9.394718 4.472207 21 6 0 3.118982 7.538259 6.306817 22 6 0 2.337707 6.872019 7.368994 23 6 0 1.066193 5.465759 8.879149 24 6 0 1.345619 6.720371 9.345931 25 6 0 0.942366 7.281869 10.649958 26 6 0 0.409160 6.470514 11.659464 27 6 0 0.024278 7.012881 12.874902 28 6 0 0.175001 8.386312 13.099497 29 6 0 0.713224 9.206760 12.102075 30 6 0 1.092498 8.653113 10.889353 31 6 0 -0.220088 8.952820 14.357603 32 1 0 4.145172 5.699436 0.373706 33 1 0 5.983092 8.833375 2.414277 34 1 0 0.855988 6.508004 4.712409 35 1 0 -0.443531 10.491762 4.629369 36 1 0 3.764709 8.310607 6.711811 37 1 0 0.507980 4.673824 9.356483 38 1 0 0.300778 5.402556 11.506679 39 1 0 -0.386271 6.377453 13.651153 40 1 0 0.830610 10.269938 12.278223 41 1 0 1.509676 9.282279 10.112391 42 1 0 5.360198 8.120767 4.807200 43 1 0 5.603749 6.364707 4.909658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227727 0.000000 3 F 5.951020 5.303515 0.000000 4 O 2.854396 4.920977 4.232129 0.000000 5 H 3.745860 5.079514 4.342998 0.978013 0.000000 6 N 7.611279 6.970976 4.047202 4.816580 4.108290 7 N 5.598006 5.957586 4.026934 2.744842 1.927633 8 N 5.648646 6.166582 2.987138 2.949629 2.510057 9 N 2.566249 5.587184 5.273834 4.211308 5.162874 10 N 9.354126 11.584378 12.169071 11.763941 12.726693 11 C 6.849981 6.457059 4.488018 4.014696 3.157006 12 C 6.914275 6.766993 3.022272 4.248985 3.759342 13 C 4.686040 6.135909 2.786069 2.416388 2.488806 14 C 3.358896 4.913391 2.985870 1.375244 1.905523 15 C 3.723174 3.689940 2.415293 2.490119 2.933941 16 C 3.611915 2.338421 3.611403 2.802516 3.143471 17 C 4.722263 1.343193 3.999820 4.126948 4.357733 18 C 5.639475 2.402985 3.561416 5.045462 5.311326 19 C 5.840401 3.592152 2.339939 4.874432 5.120109 20 C 5.123891 4.060813 1.350450 3.804034 4.058805 21 C 2.868290 4.871595 3.227190 2.398735 3.203645 22 C 1.742240 5.012979 4.640921 2.912960 3.868788 23 C 1.714210 6.003902 7.032089 4.523109 5.440844 24 C 2.542487 6.113564 6.600202 4.952434 5.915375 25 C 3.988995 7.097704 7.632428 6.409295 7.373629 26 C 4.704900 8.064025 8.980427 7.375079 8.331332 27 C 6.080142 9.111354 10.011866 8.709532 9.670612 28 C 6.765979 9.305278 9.877734 9.180390 10.144190 29 C 6.299486 8.492742 8.676384 8.434121 9.383835 30 C 4.982980 7.359805 7.470750 7.048873 7.997827 31 C 8.196767 10.547701 11.128446 10.608481 11.571704 32 H 7.363141 6.710906 5.452847 4.593620 3.651202 33 H 7.417550 7.262778 2.766874 4.940233 4.603652 34 H 3.020758 2.591227 4.492628 2.425441 2.778163 35 H 6.282945 2.661208 4.490347 6.025962 6.335509 36 H 3.733073 5.617417 2.999004 3.325888 4.055282 37 H 2.445814 6.604732 8.071146 5.293665 6.157292 38 H 4.432168 8.173709 9.337253 7.230751 8.160545 39 H 6.776734 9.925409 11.033263 9.501228 10.452849 40 H 7.123162 8.896449 8.801248 9.049875 9.978456 41 H 4.920416 6.860998 6.532614 6.602170 7.519115 42 H 5.270172 6.508272 2.254851 3.352176 3.524762 43 H 4.698156 6.962331 3.828423 2.595860 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618686 6.149700 0.000000 10 N 15.666580 14.235634 13.682894 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805396 15.401099 12 C 1.323149 2.200119 1.340192 7.188614 14.596819 13 C 3.609627 2.432542 1.452941 4.917440 12.381553 14 C 4.478422 2.869706 2.437497 3.778672 11.382388 15 C 4.911407 3.727327 3.281422 3.578167 10.927041 16 C 5.527347 4.202513 4.193511 3.978642 11.036944 17 C 6.102090 5.145379 5.122073 4.764401 11.226923 18 C 6.364646 5.814735 5.491819 5.028407 11.068543 19 C 5.632737 5.336970 4.737327 4.990446 11.295133 20 C 4.746493 4.253747 3.529211 4.469487 11.371323 21 C 5.770684 4.327782 3.756941 2.409088 9.955455 22 C 7.078456 5.392362 5.045569 1.301664 8.877458 23 C 9.190185 7.256631 7.183298 2.307281 7.767150 24 C 9.293492 7.566180 7.257041 1.377053 6.865390 25 C 10.618737 8.979331 8.586965 2.459685 5.389610 26 C 11.799521 10.040439 9.745695 3.737181 4.831680 27 C 13.031811 11.342223 10.983293 4.876908 3.509229 28 C 13.201965 11.689294 11.194512 5.074800 2.595171 29 C 12.166692 10.801089 10.209816 4.230077 3.509819 30 C 10.841216 9.427654 8.869369 2.846581 4.832466 31 C 14.559374 13.095137 12.565328 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555102 16.147429 33 H 2.151080 3.228110 2.128638 7.336152 14.520388 34 H 5.849512 4.196442 4.458596 4.075265 11.137781 35 H 7.393957 6.894859 6.575800 5.477533 10.799654 36 H 6.018212 4.873849 4.030768 2.576115 9.735320 37 H 10.051895 8.035397 8.076354 3.350222 7.729816 38 H 11.846277 9.955930 9.788960 4.091118 5.632961 39 H 13.943047 12.180166 11.882054 5.839029 3.491918 40 H 12.479739 11.274119 10.588541 4.862926 3.493085 41 H 10.062842 8.801991 8.150203 2.480902 5.648367 42 H 3.934186 3.308009 2.069213 4.966790 12.171099 43 H 4.155937 2.792363 2.085200 5.148997 12.511116 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612708 1.517837 0.000000 15 C 4.646103 4.114586 2.695601 1.577174 0.000000 16 C 5.023490 5.028176 3.891134 2.589678 1.476575 17 C 5.729940 5.714254 4.985012 3.826618 2.448590 18 C 6.294936 5.848122 5.306479 4.375993 2.812398 19 C 5.792970 4.945943 4.520625 3.905259 2.441835 20 C 4.866022 3.897330 3.187853 2.689582 1.467406 21 C 5.470620 4.786114 2.599128 1.467241 1.586395 22 C 6.606538 6.172160 3.887695 2.619523 2.679756 23 C 8.505416 8.404803 6.089219 4.792679 4.887778 24 C 8.791901 8.376168 6.050652 4.834761 4.713231 25 C 10.189383 9.647162 7.336228 6.189877 5.938303 26 C 11.280061 10.865388 8.500012 7.333256 7.179525 27 C 12.569747 12.058158 9.710951 8.584686 8.345121 28 C 12.873092 12.166513 9.906608 8.852501 8.463525 29 C 11.938595 11.099670 8.935346 7.939740 7.448300 30 C 10.575417 9.796390 7.606660 6.570277 6.119164 31 C 14.268187 13.502969 11.268643 10.247578 9.817562 32 H 1.080240 3.137377 4.463145 4.870840 5.412779 33 H 3.151286 1.079551 2.875823 4.062035 4.425327 34 H 5.110861 5.455492 4.160086 2.758306 2.217690 35 H 7.347005 6.895365 6.352688 5.385870 3.812648 36 H 5.942563 4.881511 2.756788 2.175434 2.211869 37 H 9.280278 9.329269 7.031051 5.733535 5.866029 38 H 11.216817 10.978814 8.584273 7.387190 7.378831 39 H 13.423962 12.994245 10.615645 9.476131 9.294964 40 H 12.359795 11.379310 9.330363 8.420096 7.827091 41 H 9.896441 8.990621 6.912700 5.949635 5.389549 42 H 4.146554 2.666690 1.086079 2.177713 2.915332 43 H 3.904361 3.175867 1.092818 2.119625 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388958 1.353515 0.000000 20 C 2.439584 2.728001 2.346450 1.338814 0.000000 21 C 2.639110 3.741095 4.073783 3.658366 2.644545 22 C 3.098230 4.146145 4.664321 4.598917 3.857679 23 C 4.748980 5.607453 6.339054 6.638854 6.124106 24 C 4.809733 5.543449 5.970033 6.148290 5.720228 25 C 6.041427 6.588722 6.822925 7.024702 6.759717 26 C 7.159053 7.707314 8.050818 8.348235 8.088509 27 C 8.344808 8.780591 8.989552 9.289132 9.132415 28 C 8.572107 8.888372 8.870307 9.091317 9.043661 29 C 7.673737 7.948172 7.781325 7.900354 7.884801 30 C 6.367173 6.747385 6.681052 6.777041 6.655197 31 C 9.927059 10.166321 10.062695 10.287584 10.315181 32 H 5.548441 6.176908 6.868053 6.524709 5.706256 33 H 5.513177 6.114076 6.002611 4.919997 3.921005 34 H 1.082050 2.112227 3.396746 3.865427 3.430127 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477918 4.394934 4.392615 3.714926 2.709149 37 H 5.579779 6.383596 7.202188 7.607353 7.135665 38 H 7.262916 7.902154 8.425160 8.775538 8.434710 39 H 9.230553 9.676642 9.956438 10.306277 10.140978 40 H 8.130920 8.300593 7.946801 7.990650 8.072716 41 H 5.774393 6.114037 5.892830 5.864515 5.764095 42 H 4.309027 5.251014 5.278470 4.281197 2.974664 43 H 4.676380 5.872920 6.294064 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612475 2.217097 1.367485 0.000000 25 C 4.864798 3.588827 2.539557 1.475933 0.000000 26 C 6.093771 4.721084 3.028428 2.508350 1.400610 27 C 7.279626 5.973845 4.409672 3.779568 2.421904 28 C 7.451626 6.309442 5.209145 4.270242 2.794439 29 C 6.492810 5.521958 4.950447 3.765419 2.422056 30 C 5.133145 4.137121 3.768400 2.486305 1.400057 31 C 8.829809 7.727400 6.620240 5.705447 4.229659 32 H 6.295724 7.319558 9.048607 9.454133 10.879495 33 H 5.003230 6.456389 8.792685 8.603416 9.779699 34 H 2.953761 3.063567 4.300254 4.664158 5.988390 35 H 4.922246 5.323849 6.752822 6.298445 6.962155 36 H 1.085130 2.130202 4.480236 3.914005 4.953072 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288248 4.840335 2.737475 2.738094 2.162735 39 H 8.220313 6.865142 5.070785 4.653168 3.404471 40 H 6.953877 6.157737 5.889766 4.632818 3.404746 41 H 4.484848 3.744491 4.035268 2.679132 2.147664 42 H 2.758843 4.154228 6.486010 6.219167 7.372842 43 H 3.082749 4.119797 6.095440 6.159439 7.451222 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913047 13.228258 13.598799 12.713545 11.341158 33 H 11.051032 12.175644 12.169951 11.034688 9.786588 34 H 6.961511 8.220275 8.621777 7.868343 6.543093 35 H 8.143694 8.961599 8.749776 7.670113 6.702792 36 H 6.254992 7.325203 7.327638 6.258562 4.970903 37 H 2.922599 4.252579 5.282386 5.303575 4.304195 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735875 9.783607 8.717164 7.449110 43 H 8.517912 9.746576 10.031534 9.150156 7.832301 31 32 33 34 35 31 C 0.000000 32 H 15.006312 0.000000 33 H 13.458705 4.166948 0.000000 34 H 10.008239 5.504258 6.080786 0.000000 35 H 9.851741 7.882465 6.997024 4.191178 0.000000 36 H 8.645761 6.865460 4.864494 3.963287 5.177188 37 H 6.622016 9.745324 9.771025 5.005272 7.556413 38 H 4.582952 11.781791 11.257485 6.905967 8.587864 39 H 2.675669 14.045793 13.147916 9.025597 9.915816 40 H 2.676301 13.175483 11.220927 8.449517 7.757423 41 H 4.595917 10.706287 8.914814 6.106039 5.944862 42 H 11.092434 5.195672 2.573303 4.785175 6.271882 43 H 11.396450 4.810914 3.530601 4.754017 7.326714 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591384 2.279765 0.000000 39 H 8.313976 4.705978 2.453819 0.000000 40 H 6.590361 6.321167 4.956552 4.303159 0.000000 41 H 4.194432 4.776259 4.296245 4.955347 2.475365 42 H 2.491820 7.491423 8.824365 10.690021 8.997348 43 H 3.227437 6.971384 8.518681 10.596898 9.608821 41 42 43 41 H 0.000000 42 H 6.657377 0.000000 43 H 7.234783 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258430 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8535176778 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8193702519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000002 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3450 1164. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2503 1724. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001307 -0.000000277 -0.000000087 2 9 -0.000000334 -0.000001715 0.000000018 3 9 -0.000001256 0.000001071 0.000000106 4 8 0.000000980 0.000000506 0.000000075 5 1 0.000001190 0.000000809 -0.000000202 6 7 -0.000000124 0.000002016 -0.000000055 7 7 0.000001160 0.000001335 -0.000000118 8 7 0.000000144 0.000001908 -0.000000136 9 7 0.000000099 -0.000000188 0.000000170 10 7 -0.000000968 -0.000001977 0.000000041 11 6 0.000000569 0.000001632 -0.000000117 12 6 -0.000000009 0.000002034 0.000000283 13 6 0.000000052 0.000001589 0.000000015 14 6 0.000000795 0.000001526 -0.000000200 15 6 -0.000000445 -0.000000263 0.000000034 16 6 0.000000015 -0.000000508 -0.000000036 17 6 -0.000000366 -0.000000784 0.000000026 18 6 -0.000001336 -0.000000864 0.000000108 19 6 -0.000001677 -0.000000214 0.000000185 20 6 -0.000000712 0.000000654 0.000000107 21 6 -0.000000223 0.000000479 0.000000134 22 6 0.000000481 0.000000058 -0.000000173 23 6 0.000001103 -0.000000639 -0.000000127 24 6 0.000000542 -0.000000555 -0.000000021 25 6 0.000000185 -0.000000856 -0.000000027 26 6 0.000000620 -0.000001180 -0.000000065 27 6 0.000000340 -0.000001537 -0.000000082 28 6 -0.000000411 -0.000001428 -0.000000001 29 6 -0.000000904 -0.000001104 0.000000116 30 6 -0.000000573 -0.000000886 0.000000023 31 6 -0.000000828 -0.000001660 0.000000202 32 1 0.000001093 0.000001427 -0.000000117 33 1 -0.000000691 0.000002400 0.000000021 34 1 0.000000600 -0.000000650 -0.000000090 35 1 -0.000001574 -0.000001357 0.000000183 36 1 -0.000000396 0.000000979 -0.000000024 37 1 0.000001650 -0.000001082 -0.000000172 38 1 0.000001194 -0.000001286 -0.000000108 39 1 0.000000662 -0.000001783 -0.000000051 40 1 -0.000001462 -0.000001010 0.000000154 41 1 -0.000000920 -0.000000523 0.000000093 42 1 -0.000000295 0.000001878 0.000000004 43 1 0.000000722 0.000002025 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000075 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 1.96D-11 DEPred=-3.36D-11 R=-5.82D-01 Trust test=-5.82D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.06745690D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42930 0.57070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59883 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98043 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 0.00000 0.00000 -0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 -0.00000 0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 0.00000 -0.00000 2.05749 R31 2.52999 0.00000 -0.00000 0.00000 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0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.931583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726265 5.241556 7.313090 2 9 0 -1.081849 8.017199 3.886845 3 9 0 3.941672 9.708344 4.064338 4 8 0 3.113908 5.632914 4.849581 5 1 0 3.282476 5.418425 3.910385 6 7 0 5.207433 7.486114 0.927561 7 7 0 4.350350 6.048709 2.434523 8 7 0 4.957702 7.084142 3.062213 9 7 0 2.066881 7.504836 8.473771 10 7 0 -0.539503 9.410693 15.374374 11 6 0 4.524213 6.338781 1.157619 12 6 0 5.457650 7.928346 2.149259 13 6 0 4.960712 7.154512 4.513446 14 6 0 3.562376 6.916840 5.053813 15 6 0 2.450012 8.030573 4.955224 16 6 0 1.092103 7.559621 4.616754 17 6 0 0.152604 8.435583 4.211264 18 6 0 0.395073 9.854203 4.354240 19 6 0 1.684749 10.264447 4.333343 20 6 0 2.693070 9.394716 4.472193 21 6 0 3.118963 7.538269 6.306813 22 6 0 2.337690 6.872027 7.368989 23 6 0 1.066165 5.465771 8.879140 24 6 0 1.345607 6.720376 9.345929 25 6 0 0.942365 7.281871 10.649960 26 6 0 0.409122 6.470522 11.659452 27 6 0 0.024252 7.012886 12.874895 28 6 0 0.175025 8.386309 13.099511 29 6 0 0.713285 9.206750 12.102103 30 6 0 1.092546 8.653106 10.889376 31 6 0 -0.220050 8.952814 14.357623 32 1 0 4.145218 5.699419 0.373719 33 1 0 5.983081 8.833395 2.414286 34 1 0 0.855991 6.507985 4.712380 35 1 0 -0.443562 10.491732 4.629347 36 1 0 3.764679 8.310627 6.711807 37 1 0 0.507948 4.673837 9.356470 38 1 0 0.300698 5.402571 11.506651 39 1 0 -0.386326 6.377463 13.651134 40 1 0 0.830711 10.269922 12.278267 41 1 0 1.509753 9.282268 10.112425 42 1 0 5.360186 8.120790 4.807208 43 1 0 5.603752 6.364733 4.909678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227701 0.000000 3 F 5.951017 5.303512 0.000000 4 O 2.854399 4.920981 4.232130 0.000000 5 H 3.745861 5.079518 4.342999 0.978013 0.000000 6 N 7.611278 6.970974 4.047200 4.816579 4.108289 7 N 5.598011 5.957597 4.026939 2.744845 1.927636 8 N 5.648651 6.166586 2.987140 2.949630 2.510058 9 N 2.566249 5.587210 5.273840 4.211308 5.162875 10 N 9.354127 11.584442 12.169077 11.763941 12.726695 11 C 6.849981 6.457065 4.488020 4.014697 3.157006 12 C 6.914277 6.766990 3.022269 4.248984 3.759342 13 C 4.686049 6.135911 2.786071 2.416388 2.488807 14 C 3.358900 4.913393 2.985870 1.375245 1.905523 15 C 3.723165 3.689940 2.415294 2.490117 2.933939 16 C 3.611899 2.338421 3.611401 2.802517 3.143471 17 C 4.722239 1.343193 3.999818 4.126950 4.357736 18 C 5.639448 2.402986 3.561416 5.045464 5.311330 19 C 5.840380 3.592151 2.339939 4.874432 5.120112 20 C 5.123880 4.060813 1.350450 3.804034 4.058807 21 C 2.868290 4.871595 3.227192 2.398734 3.203645 22 C 1.742240 5.012982 4.640923 2.912959 3.868788 23 C 1.714210 6.003895 7.032089 4.523111 5.440845 24 C 2.542488 6.113583 6.600205 4.952435 5.915377 25 C 3.988996 7.097738 7.632433 6.409295 7.373631 26 C 4.704900 8.064033 8.980432 7.375080 8.331333 27 C 6.080142 9.111375 10.011872 8.709533 9.670614 28 C 6.765980 9.305332 9.877741 9.180391 10.144192 29 C 6.299487 8.492822 8.676390 8.434120 9.383837 30 C 4.982981 7.359880 7.470756 7.048872 7.997830 31 C 8.196769 10.547761 11.128453 10.608481 11.571706 32 H 7.363141 6.710915 5.452850 4.593622 3.651204 33 H 7.417551 7.262770 2.766867 4.940232 4.603651 34 H 3.020747 2.591227 4.492626 2.425441 2.778159 35 H 6.282912 2.661209 4.490347 6.025961 6.335512 36 H 3.733077 5.617414 2.999005 3.325888 4.055283 37 H 2.445813 6.604720 8.071145 5.293667 6.157293 38 H 4.432169 8.173688 9.337259 7.230754 8.160546 39 H 6.776735 9.925414 11.033268 9.501229 10.452850 40 H 7.123164 8.896551 8.801254 9.049874 9.978458 41 H 4.920417 6.861097 6.532621 6.602169 7.519118 42 H 5.270181 6.508273 2.254853 3.352176 3.524762 43 H 4.698172 6.962334 3.828426 2.595860 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618689 6.149698 0.000000 10 N 15.666579 14.235636 13.682887 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805399 15.401104 12 C 1.323149 2.200119 1.340192 7.188611 14.596810 13 C 3.609627 2.432542 1.452941 4.917434 12.381538 14 C 4.478420 2.869709 2.437497 3.778672 11.382386 15 C 4.911403 3.727331 3.281422 3.578178 10.927059 16 C 5.527341 4.202518 4.193511 3.978665 11.036983 17 C 6.102089 5.145390 5.122077 4.764422 11.226971 18 C 6.364651 5.814749 5.491826 5.028419 11.068581 19 C 5.632742 5.336983 4.737333 4.990452 11.295156 20 C 4.746493 4.253755 3.529214 4.469495 11.371338 21 C 5.770683 4.327785 3.756942 2.409087 9.955452 22 C 7.078455 5.392365 5.045569 1.301664 8.877458 23 C 9.190185 7.256636 7.183301 2.307281 7.767152 24 C 9.293491 7.566184 7.257041 1.377053 6.865391 25 C 10.618737 8.979335 8.586963 2.459685 5.389610 26 C 11.799522 10.040444 9.745698 3.737183 4.831680 27 C 13.031811 11.342227 10.983293 4.876909 3.509229 28 C 13.201964 11.689297 11.194507 5.074799 2.595171 29 C 12.166690 10.801091 10.209807 4.230074 3.509819 30 C 10.841215 9.427656 8.869361 2.846577 4.832466 31 C 14.559373 13.095139 12.565322 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555107 16.147440 33 H 2.151080 3.228111 2.128638 7.336147 14.520374 34 H 5.849500 4.196440 4.458592 4.075295 11.137829 35 H 7.393964 6.894874 6.575806 5.477542 10.799697 36 H 6.018211 4.873852 4.030769 2.576108 9.735307 37 H 10.051894 8.035401 8.076357 3.350222 7.729820 38 H 11.846280 9.955937 9.788968 4.091123 5.632961 39 H 13.943048 12.180170 11.882057 5.839032 3.491919 40 H 12.479736 11.274120 10.588527 4.862922 3.493084 41 H 10.062840 8.801992 8.150190 2.480896 5.648367 42 H 3.934185 3.308009 2.069213 4.966783 12.171079 43 H 4.155938 2.792361 2.085199 5.148985 12.511088 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612706 1.517837 0.000000 15 C 4.646103 4.114581 2.695601 1.577173 0.000000 16 C 5.023490 5.028170 3.891134 2.589679 1.476576 17 C 5.729947 5.714252 4.985014 3.826619 2.448590 18 C 6.294948 5.848124 5.306481 4.375993 2.812398 19 C 5.792981 4.945945 4.520626 3.905257 2.441834 20 C 4.866028 3.897329 3.187854 2.689581 1.467407 21 C 5.470621 4.786112 2.599129 1.467242 1.586395 22 C 6.606539 6.172159 3.887694 2.619524 2.679758 23 C 8.505418 8.404803 6.089222 4.792681 4.887776 24 C 8.791904 8.376166 6.050649 4.834762 4.713238 25 C 10.189387 9.647158 7.336221 6.189877 5.938314 26 C 11.280064 10.865389 8.500013 7.333259 7.179531 27 C 12.569751 12.058157 9.710949 8.584688 8.345129 28 C 12.873096 12.166507 9.906596 8.852500 8.463541 29 C 11.938600 11.099659 8.935325 7.939736 7.448322 30 C 10.575422 9.796380 7.606640 6.570273 6.119185 31 C 14.268192 13.502961 11.268629 10.247576 9.817579 32 H 1.080240 3.137377 4.463145 4.870841 5.412780 33 H 3.151287 1.079551 2.875823 4.062031 4.425321 34 H 5.110853 5.455482 4.160085 2.758307 2.217690 35 H 7.347019 6.895368 6.352689 5.385867 3.812647 36 H 5.942564 4.881509 2.756789 2.175434 2.211868 37 H 9.280280 9.329270 7.031055 5.733537 5.866025 38 H 11.216820 10.978820 8.584285 7.387197 7.378831 39 H 13.423965 12.994247 10.615648 9.476134 9.294969 40 H 12.359800 11.379295 9.330334 8.420089 7.827118 41 H 9.896446 8.990608 6.912672 5.949628 5.389578 42 H 4.146554 2.666689 1.086079 2.177712 2.915332 43 H 3.904360 3.175869 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741094 4.073778 3.658360 2.644543 22 C 3.098236 4.146147 4.664316 4.598911 3.857678 23 C 4.748980 5.607445 6.339039 6.638840 6.124101 24 C 4.809750 5.543462 5.970037 6.148290 5.720232 25 C 6.041452 6.588747 6.822940 7.024709 6.759726 26 C 7.159064 7.707319 8.050814 8.348231 8.088512 27 C 8.344825 8.780606 8.989558 9.289133 9.132420 28 C 8.572142 8.888412 8.870338 9.091335 9.043675 29 C 7.673786 7.948233 7.781378 7.900386 7.884821 30 C 6.367221 6.747444 6.681101 6.777071 6.655216 31 C 9.927097 10.166366 10.062730 10.287605 10.315196 32 H 5.548442 6.176918 6.868068 6.524723 5.706263 33 H 5.513169 6.114069 6.002608 4.919994 3.920999 34 H 1.082050 2.112227 3.396746 3.865426 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477919 4.394931 4.392607 3.714917 2.709144 37 H 5.579775 6.383584 7.202169 7.607337 7.135658 38 H 7.262910 7.902137 8.425136 8.775522 8.434706 39 H 9.230562 9.676645 9.956433 10.306271 10.140979 40 H 8.130980 8.300673 7.946874 7.990696 8.072742 41 H 5.774456 6.114118 5.892904 5.864562 5.764122 42 H 4.309027 5.251015 5.278470 4.281197 2.974664 43 H 4.676381 5.872922 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721086 3.028427 2.508350 1.400610 27 C 7.279627 5.973846 4.409672 3.779569 2.421904 28 C 7.451624 6.309442 5.209147 4.270243 2.794440 29 C 6.492805 5.521956 4.950450 3.765419 2.422056 30 C 5.133139 4.137119 3.768403 2.486305 1.400057 31 C 8.829807 7.727400 6.620242 5.705448 4.229659 32 H 6.295726 7.319561 9.048610 9.454138 10.879502 33 H 5.003228 6.456386 8.792684 8.603412 9.779692 34 H 2.953767 3.063581 4.300263 4.664184 5.988424 35 H 4.922238 5.323840 6.752800 6.298444 6.962169 36 H 1.085130 2.130201 4.480236 3.914001 4.953064 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288255 4.840340 2.737472 2.738095 2.162735 39 H 8.220315 6.865145 5.070784 4.653168 3.404471 40 H 6.953869 6.157734 5.889769 4.632817 3.404746 41 H 4.484839 3.744487 4.035271 2.679132 2.147664 42 H 2.758845 4.154228 6.486013 6.219163 7.372834 43 H 3.082750 4.119796 6.095445 6.159432 7.451209 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913051 13.228263 13.598809 12.713557 11.341169 33 H 11.051031 12.175641 12.169940 11.034670 9.786572 34 H 6.961530 8.220302 8.621820 7.868399 6.543148 35 H 8.143683 8.961600 8.749808 7.670174 6.702846 36 H 6.254993 7.325201 7.327626 6.258541 4.970883 37 H 2.922597 4.252579 5.282390 5.303581 4.304201 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613342 9.735872 9.783592 8.717138 7.449086 43 H 8.517912 9.746569 10.031511 9.150121 7.832268 31 32 33 34 35 31 C 0.000000 32 H 15.006322 0.000000 33 H 13.458692 4.166948 0.000000 34 H 10.008284 5.504251 6.080775 0.000000 35 H 9.851780 7.882483 6.997022 4.191178 0.000000 36 H 8.645748 6.865462 4.864492 3.963293 5.177176 37 H 6.622021 9.745325 9.771025 5.005277 7.556386 38 H 4.582951 11.781793 11.257492 6.905969 8.587829 39 H 2.675669 14.045797 13.147917 9.025614 9.915803 40 H 2.676301 13.175497 11.220902 8.449583 7.757510 41 H 4.595917 10.706301 8.914791 6.106106 5.944947 42 H 11.092417 5.195672 2.573302 4.785176 6.271881 43 H 11.396424 4.810913 3.530605 4.754018 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591395 2.279756 0.000000 39 H 8.313978 4.705976 2.453818 0.000000 40 H 6.590333 6.321174 4.956552 4.303159 0.000000 41 H 4.194399 4.776266 4.296245 4.955347 2.475364 42 H 2.491822 7.491427 8.824379 10.690024 8.997312 43 H 3.227439 6.971392 8.518697 10.596899 9.608774 41 42 43 41 H 0.000000 42 H 6.657341 0.000000 43 H 7.234737 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258421 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8529354122 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8187880006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000003 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2337 1566. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1950 1825. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001330 -0.000000252 -0.000000110 2 9 -0.000000218 -0.000001669 0.000000026 3 9 -0.000001254 0.000001123 0.000000122 4 8 0.000001080 0.000000602 -0.000000059 5 1 0.000001215 0.000000788 -0.000000144 6 7 0.000000020 0.000001991 0.000000031 7 7 0.000000881 0.000001435 -0.000000088 8 7 0.000000278 0.000001769 -0.000000016 9 7 0.000000027 -0.000000137 0.000000015 10 7 -0.000001010 -0.000001954 0.000000098 11 6 0.000000728 0.000001629 -0.000000105 12 6 -0.000000219 0.000002124 -0.000000008 13 6 0.000000219 0.000001654 -0.000000025 14 6 0.000000462 0.000001005 -0.000000008 15 6 -0.000000295 0.000000208 -0.000000027 16 6 -0.000000021 -0.000000472 -0.000000038 17 6 -0.000000489 -0.000000941 0.000000076 18 6 -0.000001289 -0.000000946 0.000000139 19 6 -0.000001492 -0.000000091 0.000000148 20 6 -0.000000949 0.000000453 0.000000069 21 6 0.000000011 0.000000532 0.000000029 22 6 0.000000424 0.000000054 -0.000000084 23 6 0.000001180 -0.000000696 -0.000000111 24 6 0.000000503 -0.000000593 -0.000000031 25 6 0.000000179 -0.000000871 -0.000000018 26 6 0.000000624 -0.000001211 -0.000000059 27 6 0.000000336 -0.000001518 -0.000000029 28 6 -0.000000433 -0.000001450 0.000000034 29 6 -0.000000899 -0.000001085 0.000000061 30 6 -0.000000588 -0.000000808 0.000000068 31 6 -0.000000761 -0.000001714 0.000000086 32 1 0.000001054 0.000001449 -0.000000094 33 1 -0.000000699 0.000002377 0.000000055 34 1 0.000000602 -0.000000645 -0.000000051 35 1 -0.000001637 -0.000001340 0.000000142 36 1 -0.000000412 0.000000918 0.000000019 37 1 0.000001647 -0.000001061 -0.000000147 38 1 0.000001255 -0.000001291 -0.000000100 39 1 0.000000711 -0.000001779 -0.000000050 40 1 -0.000001519 -0.000001017 0.000000135 41 1 -0.000000965 -0.000000530 0.000000087 42 1 -0.000000294 0.000001919 0.000000026 43 1 0.000000678 0.000002041 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000019 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -4.09D-12 DEPred=-3.93D-11 R= 1.04D-01 Trust test= 1.04D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.92530511D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77268 -0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000017 0.000004 NO Predicted change in Energy=-3.696878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726269 5.241553 7.313090 2 9 0 -1.081850 8.017222 3.886862 3 9 0 3.941679 9.708343 4.064337 4 8 0 3.113902 5.632915 4.849575 5 1 0 3.282471 5.418424 3.910380 6 7 0 5.207431 7.486106 0.927557 7 7 0 4.350353 6.048699 2.434522 8 7 0 4.957701 7.084135 3.062210 9 7 0 2.066880 7.504835 8.473768 10 7 0 -0.539512 9.410692 15.374368 11 6 0 4.524215 6.338771 1.157616 12 6 0 5.457646 7.928340 2.149255 13 6 0 4.960712 7.154506 4.513443 14 6 0 3.562375 6.916838 5.053810 15 6 0 2.450016 8.030576 4.955226 16 6 0 1.092103 7.559631 4.616759 17 6 0 0.152606 8.435599 4.211277 18 6 0 0.395082 9.854217 4.354258 19 6 0 1.684760 10.264455 4.333357 20 6 0 2.693078 9.394720 4.472198 21 6 0 3.118967 7.538266 6.306812 22 6 0 2.337691 6.872025 7.368987 23 6 0 1.066168 5.465768 8.879139 24 6 0 1.345607 6.720375 9.345927 25 6 0 0.942363 7.281870 10.649957 26 6 0 0.409143 6.470517 11.659458 27 6 0 0.024272 7.012882 12.874900 28 6 0 0.175019 8.386309 13.099506 29 6 0 0.713255 9.206754 12.102089 30 6 0 1.092519 8.653110 10.889363 31 6 0 -0.220057 8.952814 14.357617 32 1 0 4.145223 5.699406 0.373717 33 1 0 5.983073 8.833392 2.414281 34 1 0 0.855987 6.507996 4.712382 35 1 0 -0.443548 10.491750 4.629372 36 1 0 3.764687 8.310619 6.711807 37 1 0 0.507950 4.673835 9.356470 38 1 0 0.300742 5.402563 11.506665 39 1 0 -0.386287 6.377455 13.651147 40 1 0 0.830661 10.269929 12.278245 41 1 0 1.509707 9.282275 10.112405 42 1 0 5.360187 8.120783 4.807205 43 1 0 5.603750 6.364725 4.909675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227706 0.000000 3 F 5.951021 5.303511 0.000000 4 O 2.854399 4.920983 4.232130 0.000000 5 H 3.745862 5.079528 4.343001 0.978013 0.000000 6 N 7.611277 6.970984 4.047202 4.816576 4.108286 7 N 5.598011 5.957617 4.026947 2.744845 1.927635 8 N 5.648649 6.166594 2.987143 2.949629 2.510055 9 N 2.566249 5.587195 5.273841 4.211308 5.162876 10 N 9.354127 11.584416 12.169079 11.763941 12.726696 11 C 6.849981 6.457085 4.488027 4.014695 3.157004 12 C 6.914274 6.766993 3.022268 4.248982 3.759338 13 C 4.686046 6.135913 2.786073 2.416388 2.488806 14 C 3.358900 4.913394 2.985872 1.375244 1.905524 15 C 3.723168 3.689940 2.415294 2.490118 2.933943 16 C 3.611904 2.338421 3.611401 2.802518 3.143478 17 C 4.722244 1.343193 3.999818 4.126952 4.357745 18 C 5.639452 2.402986 3.561416 5.045465 5.311337 19 C 5.840383 3.592151 2.339940 4.874433 5.120118 20 C 5.123883 4.060813 1.350450 3.804035 4.058811 21 C 2.868290 4.871593 3.227195 2.398734 3.203646 22 C 1.742240 5.012977 4.640926 2.912960 3.868789 23 C 1.714210 6.003892 7.032092 4.523111 5.440846 24 C 2.542488 6.113571 6.600207 4.952435 5.915377 25 C 3.988995 7.097721 7.632435 6.409295 7.373631 26 C 4.704900 8.064032 8.980434 7.375079 8.331334 27 C 6.080142 9.111369 10.011874 8.709533 9.670614 28 C 6.765979 9.305309 9.877743 9.180391 10.144192 29 C 6.299487 8.492783 8.676392 8.434121 9.383838 30 C 4.982980 7.359841 7.470758 7.048873 7.997830 31 C 8.196768 10.547736 11.128455 10.608481 11.571706 32 H 7.363142 6.710942 5.452859 4.593620 3.651202 33 H 7.417548 7.262766 2.766859 4.940228 4.603647 34 H 3.020753 2.591228 4.492625 2.425442 2.778165 35 H 6.282915 2.661210 4.490347 6.025962 6.335519 36 H 3.733076 5.617412 2.999009 3.325888 4.055283 37 H 2.445814 6.604719 8.071148 5.293667 6.157294 38 H 4.432169 8.173702 9.337260 7.230752 8.160546 39 H 6.776735 9.925418 11.033270 9.501228 10.452850 40 H 7.123163 8.896500 8.801257 9.049875 9.978459 41 H 4.920416 6.861043 6.532623 6.602170 7.519119 42 H 5.270179 6.508272 2.254853 3.352176 3.524762 43 H 4.698167 6.962337 3.828427 2.595862 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149699 0.000000 10 N 15.666580 14.235639 13.682889 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401106 12 C 1.323149 2.200119 1.340192 7.188610 14.596811 13 C 3.609627 2.432542 1.452941 4.917435 12.381540 14 C 4.478419 2.869712 2.437497 3.778672 11.382386 15 C 4.911405 3.727341 3.281424 3.578175 10.927055 16 C 5.527345 4.202532 4.193515 3.978657 11.036972 17 C 6.102098 5.145409 5.122085 4.764409 11.226951 18 C 6.364662 5.814768 5.491834 5.028406 11.068559 19 C 5.632752 5.336999 4.737340 4.990443 11.295142 20 C 4.746499 4.253768 3.529219 4.469491 11.371333 21 C 5.770683 4.327789 3.756943 2.409088 9.955452 22 C 7.078455 5.392367 5.045569 1.301664 8.877458 23 C 9.190183 7.256636 7.183300 2.307281 7.767151 24 C 9.293491 7.566186 7.257041 1.377053 6.865390 25 C 10.618737 8.979337 8.586963 2.459685 5.389610 26 C 11.799520 10.040444 9.745695 3.737181 4.831680 27 C 13.031810 11.342228 10.983291 4.876908 3.509229 28 C 13.201965 11.689300 11.194508 5.074799 2.595171 29 C 12.166693 10.801095 10.209811 4.230076 3.509819 30 C 10.841216 9.427661 8.869365 2.846579 4.832466 31 C 14.559374 13.095142 12.565324 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147443 33 H 2.151080 3.228111 2.128638 7.336144 14.520374 34 H 5.849501 4.196450 4.458594 4.075289 11.137819 35 H 7.393976 6.894894 6.575814 5.477526 10.799669 36 H 6.018212 4.873855 4.030770 2.576110 9.735310 37 H 10.051893 8.035401 8.076356 3.350222 7.729819 38 H 11.846277 9.955935 9.788962 4.091119 5.632962 39 H 13.943046 12.180170 11.882053 5.839030 3.491919 40 H 12.479740 11.274126 10.588534 4.862924 3.493085 41 H 10.062843 8.801999 8.150198 2.480900 5.648367 42 H 3.934185 3.308009 2.069213 4.966785 12.171083 43 H 4.155939 2.792358 2.085199 5.148986 12.511090 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612704 1.517837 0.000000 15 C 4.646111 4.114580 2.695601 1.577173 0.000000 16 C 5.023501 5.028170 3.891135 2.589679 1.476576 17 C 5.729965 5.714254 4.985016 3.826620 2.448590 18 C 6.294968 5.848128 5.306482 4.375993 2.812398 19 C 5.792998 4.945948 4.520627 3.905257 2.441834 20 C 4.866039 3.897329 3.187855 2.689581 1.467407 21 C 5.470624 4.786111 2.599128 1.467241 1.586395 22 C 6.606540 6.172157 3.887694 2.619524 2.679758 23 C 8.505418 8.404801 6.089220 4.792681 4.887777 24 C 8.791906 8.376165 6.050649 4.834762 4.713237 25 C 10.189388 9.647157 7.336222 6.189877 5.938311 26 C 11.280064 10.865385 8.500008 7.333257 7.179531 27 C 12.569752 12.058154 9.710945 8.584687 8.345129 28 C 12.873098 12.166507 9.906597 8.852500 8.463537 29 C 11.938603 11.099662 8.935332 7.939738 7.448315 30 C 10.575425 9.796383 7.606648 6.570275 6.119178 31 C 14.268194 13.502962 11.268631 10.247577 9.817575 32 H 1.080240 3.137377 4.463145 4.870844 5.412790 33 H 3.151287 1.079551 2.875823 4.062028 4.425314 34 H 5.110860 5.455480 4.160086 2.758307 2.217690 35 H 7.347040 6.895372 6.352689 5.385867 3.812646 36 H 5.942567 4.881509 2.756788 2.175434 2.211869 37 H 9.280280 9.329268 7.031054 5.733537 5.866027 38 H 11.216819 10.978813 8.584275 7.387193 7.378834 39 H 13.423965 12.994242 10.615641 9.476132 9.294970 40 H 12.359804 11.379301 9.330345 8.420092 7.827109 41 H 9.896450 8.990613 6.912685 5.949632 5.389567 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904358 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639112 3.741092 4.073775 3.658358 2.644544 22 C 3.098234 4.146142 4.664311 4.598908 3.857678 23 C 4.748980 5.607443 6.339036 6.638839 6.124102 24 C 4.809744 5.543453 5.970027 6.148283 5.720230 25 C 6.041444 6.588733 6.822925 7.024700 6.759722 26 C 7.159065 7.707318 8.050811 8.348229 8.088512 27 C 8.344824 8.780601 8.989551 9.289129 9.132419 28 C 8.572131 8.888394 8.870318 9.091322 9.043670 29 C 7.673767 7.948202 7.781345 7.900365 7.884813 30 C 6.367202 6.747413 6.681068 6.777050 6.655207 31 C 9.927086 10.166347 10.062709 10.287591 10.315190 32 H 5.548458 6.176942 6.868094 6.524744 5.706278 33 H 5.513163 6.114064 6.002603 4.919989 3.920992 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394929 4.392604 3.714916 2.709145 37 H 5.579776 6.383584 7.202168 7.607337 7.135660 38 H 7.262919 7.902148 8.425144 8.775526 8.434709 39 H 9.230566 9.676647 9.956433 10.306271 10.140980 40 H 8.130955 8.300632 7.946830 7.990668 8.072730 41 H 5.774428 6.114073 5.892857 5.864531 5.764108 42 H 4.309026 5.251013 5.278468 4.281194 2.974662 43 H 4.676383 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779568 2.421904 28 C 7.451624 6.309442 5.209146 4.270242 2.794439 29 C 6.492807 5.521957 4.950448 3.765419 2.422056 30 C 5.133142 4.137120 3.768401 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295730 7.319563 9.048611 9.454140 10.879504 33 H 5.003224 6.456383 8.792680 8.603409 9.779690 34 H 2.953767 3.063579 4.300264 4.664179 5.988417 35 H 4.922234 5.323833 6.752796 6.298431 6.962149 36 H 1.085130 2.130201 4.480235 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288250 4.840337 2.737475 2.738095 2.162735 39 H 8.220313 6.865143 5.070785 4.653168 3.404471 40 H 6.953873 6.157736 5.889767 4.632817 3.404746 41 H 4.484844 3.744490 4.035269 2.679132 2.147664 42 H 2.758844 4.154228 6.486012 6.219164 7.372835 43 H 3.082748 4.119794 6.095442 6.159431 7.451209 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228266 13.598811 12.713560 11.341172 33 H 11.051025 12.175636 12.169939 11.034673 9.786575 34 H 6.961533 8.220302 8.621811 7.868383 6.543131 35 H 8.143679 8.961591 8.749782 7.670131 6.702805 36 H 6.254990 7.325199 7.327629 6.258549 4.970891 37 H 2.922599 4.252580 5.282388 5.303578 4.304197 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735869 9.783595 8.717147 7.449095 43 H 8.517904 9.746563 10.031513 9.150130 7.832278 31 32 33 34 35 31 C 0.000000 32 H 15.006325 0.000000 33 H 13.458691 4.166948 0.000000 34 H 10.008275 5.504262 6.080768 0.000000 35 H 9.851753 7.882511 6.997017 4.191179 0.000000 36 H 8.645751 6.865466 4.864490 3.963293 5.177172 37 H 6.622019 9.745326 9.771022 5.005280 7.556384 38 H 4.582952 11.781794 11.257483 6.905980 8.587838 39 H 2.675669 14.045799 13.147910 9.025620 9.915802 40 H 2.676301 13.175500 11.220908 8.449561 7.757453 41 H 4.595917 10.706303 8.914797 6.106081 5.944888 42 H 11.092420 5.195673 2.573301 4.785174 6.271878 43 H 11.396427 4.810911 3.530608 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591386 2.279763 0.000000 39 H 8.313973 4.705979 2.453819 0.000000 40 H 6.590344 6.321170 4.956552 4.303159 0.000000 41 H 4.194415 4.776261 4.296245 4.955347 2.475365 42 H 2.491821 7.491426 8.824369 10.690018 8.997327 43 H 3.227435 6.971389 8.518681 10.596888 9.608789 41 42 43 41 H 0.000000 42 H 6.657358 0.000000 43 H 7.234755 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258421 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8528835632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8187361536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000018 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2480 1700. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2501 2428. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001316 -0.000000190 -0.000000133 2 9 -0.000000339 -0.000001700 -0.000000011 3 9 -0.000001124 0.000001162 0.000000108 4 8 0.000001038 0.000000586 -0.000000081 5 1 0.000001220 0.000000801 -0.000000115 6 7 0.000000030 0.000001969 0.000000027 7 7 0.000000801 0.000001416 -0.000000052 8 7 0.000000271 0.000001780 -0.000000057 9 7 0.000000164 -0.000000150 -0.000000015 10 7 -0.000001024 -0.000001918 0.000000174 11 6 0.000000718 0.000001698 -0.000000151 12 6 -0.000000132 0.000002108 0.000000022 13 6 0.000000210 0.000001631 0.000000025 14 6 0.000000581 0.000001206 -0.000000044 15 6 -0.000000408 -0.000000066 0.000000058 16 6 0.000000099 -0.000000509 0.000000011 17 6 -0.000000335 -0.000000865 0.000000076 18 6 -0.000001327 -0.000000910 0.000000093 19 6 -0.000001628 -0.000000086 0.000000143 20 6 -0.000000949 0.000000383 0.000000117 21 6 -0.000000134 0.000000545 -0.000000018 22 6 0.000000450 0.000000071 -0.000000034 23 6 0.000001143 -0.000000791 -0.000000080 24 6 0.000000495 -0.000000563 -0.000000090 25 6 0.000000177 -0.000000903 -0.000000012 26 6 0.000000557 -0.000001259 0.000000032 27 6 0.000000304 -0.000001372 -0.000000050 28 6 -0.000000473 -0.000001336 0.000000193 29 6 -0.000000909 -0.000001198 0.000000254 30 6 -0.000000554 -0.000000697 0.000000092 31 6 -0.000000656 -0.000001880 -0.000000292 32 1 0.000001046 0.000001448 -0.000000087 33 1 -0.000000711 0.000002370 0.000000040 34 1 0.000000605 -0.000000574 -0.000000045 35 1 -0.000001606 -0.000001364 0.000000132 36 1 -0.000000423 0.000000927 0.000000006 37 1 0.000001634 -0.000001067 -0.000000144 38 1 0.000001165 -0.000001281 -0.000000151 39 1 0.000000635 -0.000001776 -0.000000112 40 1 -0.000001426 -0.000001051 0.000000136 41 1 -0.000000883 -0.000000539 0.000000100 42 1 -0.000000294 0.000001904 0.000000014 43 1 0.000000674 0.000002044 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000885 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 0.000000086 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -2.86D-11 DEPred=-3.70D-12 R= 7.75D+00 Trust test= 7.75D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.11483772D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11128 0.88872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 -0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 -0.00000 0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 0.00000 -0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 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0.02181 D91 0.00899 0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13400 0.00000 -0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 -0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 -0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 -0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 -0.00000 0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.562637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726258 5.241559 7.313087 2 9 0 -1.081851 8.017203 3.886842 3 9 0 3.941671 9.708345 4.064335 4 8 0 3.113907 5.632916 4.849580 5 1 0 3.282478 5.418424 3.910385 6 7 0 5.207437 7.486110 0.927562 7 7 0 4.350359 6.048702 2.434527 8 7 0 4.957704 7.084140 3.062215 9 7 0 2.066878 7.504837 8.473769 10 7 0 -0.539493 9.410689 15.374379 11 6 0 4.524223 6.338773 1.157621 12 6 0 5.457649 7.928345 2.149260 13 6 0 4.960711 7.154514 4.513448 14 6 0 3.562374 6.916841 5.053812 15 6 0 2.450010 8.030574 4.955221 16 6 0 1.092101 7.559622 4.616750 17 6 0 0.152602 8.435586 4.211262 18 6 0 0.395072 9.854205 4.354242 19 6 0 1.684748 10.264449 4.333345 20 6 0 2.693069 9.394718 4.472192 21 6 0 3.118959 7.538270 6.306811 22 6 0 2.337685 6.872029 7.368987 23 6 0 1.066159 5.465773 8.879136 24 6 0 1.345603 6.720378 9.345927 25 6 0 0.942364 7.281871 10.649960 26 6 0 0.409124 6.470522 11.659453 27 6 0 0.024258 7.012885 12.874897 28 6 0 0.175029 8.386307 13.099513 29 6 0 0.713285 9.206750 12.102104 30 6 0 1.092543 8.653107 10.889376 31 6 0 -0.220042 8.952812 14.357626 32 1 0 4.145234 5.699407 0.373723 33 1 0 5.983074 8.833398 2.414286 34 1 0 0.855989 6.507986 4.712374 35 1 0 -0.443563 10.491734 4.629350 36 1 0 3.764675 8.310629 6.711806 37 1 0 0.507941 4.673840 9.356466 38 1 0 0.300703 5.402570 11.506652 39 1 0 -0.386317 6.377460 13.651138 40 1 0 0.830709 10.269921 12.278268 41 1 0 1.509746 9.282269 10.112423 42 1 0 5.360183 8.120793 4.807209 43 1 0 5.603751 6.364736 4.909683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227698 0.000000 3 F 5.951018 5.303511 0.000000 4 O 2.854399 4.920982 4.232130 0.000000 5 H 3.745862 5.079524 4.343001 0.978013 0.000000 6 N 7.611277 6.970978 4.047201 4.816577 4.108287 7 N 5.598012 5.957610 4.026945 2.744845 1.927636 8 N 5.648651 6.166591 2.987143 2.949629 2.510056 9 N 2.566249 5.587209 5.273842 4.211307 5.162875 10 N 9.354128 11.584449 12.169080 11.763940 12.726696 11 C 6.849981 6.457077 4.488025 4.014696 3.157005 12 C 6.914276 6.766990 3.022268 4.248983 3.759340 13 C 4.686049 6.135913 2.786073 2.416388 2.488807 14 C 3.358901 4.913394 2.985871 1.375245 1.905523 15 C 3.723164 3.689940 2.415294 2.490117 2.933941 16 C 3.611898 2.338421 3.611401 2.802518 3.143474 17 C 4.722236 1.343193 3.999818 4.126952 4.357741 18 C 5.639444 2.402986 3.561416 5.045464 5.311335 19 C 5.840377 3.592151 2.339940 4.874432 5.120116 20 C 5.123879 4.060813 1.350450 3.804035 4.058810 21 C 2.868290 4.871594 3.227193 2.398734 3.203645 22 C 1.742240 5.012981 4.640925 2.912959 3.868788 23 C 1.714210 6.003894 7.032091 4.523111 5.440846 24 C 2.542488 6.113583 6.600207 4.952435 5.915377 25 C 3.988996 7.097740 7.632435 6.409295 7.373631 26 C 4.704900 8.064037 8.980434 7.375080 8.331333 27 C 6.080142 9.111380 10.011874 8.709533 9.670614 28 C 6.765980 9.305337 9.877743 9.180390 10.144192 29 C 6.299487 8.492824 8.676393 8.434120 9.383838 30 C 4.982981 7.359880 7.470758 7.048872 7.997831 31 C 8.196769 10.547767 11.128456 10.608481 11.571706 32 H 7.363141 6.710931 5.452857 4.593621 3.651203 33 H 7.417549 7.262765 2.766861 4.940229 4.603648 34 H 3.020747 2.591227 4.492625 2.425441 2.778161 35 H 6.282906 2.661210 4.490347 6.025962 6.335516 36 H 3.733077 5.617413 2.999007 3.325888 4.055283 37 H 2.445813 6.604718 8.071146 5.293667 6.157294 38 H 4.432169 8.173693 9.337260 7.230753 8.160546 39 H 6.776735 9.925421 11.033270 9.501228 10.452850 40 H 7.123163 8.896552 8.801258 9.049874 9.978459 41 H 4.920417 6.861095 6.532624 6.602169 7.519119 42 H 5.270182 6.508272 2.254853 3.352176 3.524762 43 H 4.698173 6.962336 3.828426 2.595861 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618691 6.149698 0.000000 10 N 15.666579 14.235638 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401106 12 C 1.323149 2.200119 1.340192 7.188610 14.596809 13 C 3.609627 2.432542 1.452941 4.917433 12.381534 14 C 4.478419 2.869711 2.437497 3.778671 11.382385 15 C 4.911403 3.727337 3.281423 3.578180 10.927062 16 C 5.527341 4.202526 4.193513 3.978666 11.036989 17 C 6.102093 5.145403 5.122082 4.764421 11.226976 18 C 6.364658 5.814762 5.491831 5.028417 11.068583 19 C 5.632749 5.336995 4.737339 4.990450 11.295158 20 C 4.746496 4.253764 3.529218 4.469495 11.371341 21 C 5.770682 4.327788 3.756943 2.409087 9.955451 22 C 7.078454 5.392367 5.045569 1.301664 8.877458 23 C 9.190184 7.256637 7.183301 2.307281 7.767152 24 C 9.293491 7.566186 7.257040 1.377053 6.865391 25 C 10.618737 8.979336 8.586962 2.459685 5.389610 26 C 11.799521 10.040445 9.745696 3.737183 4.831680 27 C 13.031811 11.342228 10.983291 4.876908 3.509229 28 C 13.201965 11.689299 11.194506 5.074799 2.595171 29 C 12.166692 10.801094 10.209807 4.230075 3.509819 30 C 10.841216 9.427659 8.869361 2.846578 4.832466 31 C 14.559373 13.095141 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555110 16.147445 33 H 2.151080 3.228111 2.128638 7.336144 14.520370 34 H 5.849497 4.196445 4.458592 4.075299 11.137837 35 H 7.393971 6.894888 6.575812 5.477538 10.799699 36 H 6.018211 4.873854 4.030770 2.576107 9.735305 37 H 10.051893 8.035402 8.076357 3.350222 7.729821 38 H 11.846279 9.955936 9.788966 4.091122 5.632961 39 H 13.943047 12.180170 11.882055 5.839031 3.491919 40 H 12.479738 11.274124 10.588527 4.862922 3.493084 41 H 10.062842 8.801996 8.150192 2.480896 5.648367 42 H 3.934185 3.308009 2.069213 4.966782 12.171076 43 H 4.155939 2.792358 2.085199 5.148982 12.511081 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612704 1.517837 0.000000 15 C 4.646107 4.114579 2.695601 1.577173 0.000000 16 C 5.023496 5.028168 3.891135 2.589679 1.476576 17 C 5.729958 5.714252 4.985015 3.826620 2.448590 18 C 6.294961 5.848126 5.306482 4.375993 2.812398 19 C 5.792993 4.945947 4.520627 3.905257 2.441834 20 C 4.866036 3.897328 3.187855 2.689581 1.467407 21 C 5.470623 4.786111 2.599129 1.467242 1.586395 22 C 6.606540 6.172157 3.887694 2.619524 2.679759 23 C 8.505418 8.404802 6.089222 4.792682 4.887777 24 C 8.791906 8.376165 6.050648 4.834762 4.713240 25 C 10.189389 9.647157 7.336219 6.189876 5.938316 26 C 11.280065 10.865386 8.500010 7.333258 7.179533 27 C 12.569752 12.058155 9.710945 8.584687 8.345132 28 C 12.873098 12.166505 9.906593 8.852499 8.463544 29 C 11.938603 11.099658 8.935323 7.939736 7.448324 30 C 10.575425 9.796380 7.606639 6.570273 6.119187 31 C 14.268195 13.502960 11.268626 10.247576 9.817582 32 H 1.080240 3.137377 4.463145 4.870843 5.412786 33 H 3.151287 1.079551 2.875823 4.062029 4.425315 34 H 5.110855 5.455479 4.160086 2.758307 2.217691 35 H 7.347033 6.895370 6.352689 5.385867 3.812646 36 H 5.942566 4.881509 2.756789 2.175434 2.211869 37 H 9.280279 9.329268 7.031055 5.733538 5.866026 38 H 11.216819 10.978817 8.584282 7.387196 7.378833 39 H 13.423965 12.994244 10.615644 9.476133 9.294972 40 H 12.359804 11.379295 9.330333 8.420089 7.827121 41 H 9.896450 8.990608 6.912672 5.949629 5.389580 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741093 4.073776 3.658358 2.644543 22 C 3.098237 4.146145 4.664313 4.598909 3.857678 23 C 4.748981 5.607443 6.339036 6.638838 6.124100 24 C 4.809752 5.543462 5.970034 6.148288 5.720232 25 C 6.041455 6.588748 6.822939 7.024708 6.759727 26 C 7.159068 7.707322 8.050815 8.348231 8.088513 27 C 8.344831 8.780610 8.989559 9.289134 9.132422 28 C 8.572146 8.888416 8.870339 9.091335 9.043677 29 C 7.673790 7.948235 7.781377 7.900385 7.884823 30 C 6.367224 6.747444 6.681099 6.777070 6.655217 31 C 9.927102 10.166370 10.062732 10.287606 10.315198 32 H 5.548451 6.176932 6.868086 6.524738 5.706273 33 H 5.513163 6.114064 6.002603 4.919990 3.920993 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394929 4.392603 3.714914 2.709144 37 H 5.579776 6.383582 7.202165 7.607334 7.135658 38 H 7.262915 7.902141 8.425137 8.775522 8.434707 39 H 9.230568 9.676650 9.956435 10.306273 10.140981 40 H 8.130984 8.300674 7.946873 7.990695 8.072743 41 H 5.774458 6.114116 5.892900 5.864559 5.764123 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093773 4.721086 3.028427 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270243 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133139 4.137119 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705448 4.229659 32 H 6.295729 7.319562 9.048611 9.454140 10.879505 33 H 5.003225 6.456384 8.792681 8.603409 9.779689 34 H 2.953769 3.063583 4.300266 4.664188 5.988429 35 H 4.922234 5.323835 6.752795 6.298440 6.962166 36 H 1.085130 2.130201 4.480236 3.914001 4.953063 37 H 4.931813 3.482826 1.080097 2.211359 2.943413 38 H 6.288254 4.840339 2.737473 2.738095 2.162735 39 H 8.220315 6.865144 5.070785 4.653168 3.404471 40 H 6.953869 6.157734 5.889769 4.632817 3.404746 41 H 4.484840 3.744488 4.035271 2.679132 2.147664 42 H 2.758845 4.154228 6.486013 6.219162 7.372832 43 H 3.082749 4.119795 6.095444 6.159430 7.451205 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228266 13.598813 12.713562 11.341174 33 H 11.051028 12.175637 12.169937 11.034667 9.786570 34 H 6.961537 8.220309 8.621827 7.868405 6.543153 35 H 8.143683 8.961601 8.749808 7.670171 6.702842 36 H 6.254992 7.325199 7.327625 6.258540 4.970882 37 H 2.922598 4.252580 5.282390 5.303581 4.304200 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735869 9.783590 8.717136 7.449085 43 H 8.517907 9.746562 10.031505 9.150116 7.832264 31 32 33 34 35 31 C 0.000000 32 H 15.006327 0.000000 33 H 13.458688 4.166948 0.000000 34 H 10.008292 5.504255 6.080769 0.000000 35 H 9.851781 7.882501 6.997017 4.191179 0.000000 36 H 8.645746 6.865465 4.864490 3.963294 5.177172 37 H 6.622021 9.745326 9.771023 5.005280 7.556381 38 H 4.582951 11.781793 11.257489 6.905976 8.587829 39 H 2.675669 14.045799 13.147913 9.025622 9.915804 40 H 2.676301 13.175503 11.220900 8.449588 7.757506 41 H 4.595917 10.706306 8.914789 6.106110 5.944940 42 H 11.092414 5.195673 2.573302 4.785175 6.271879 43 H 11.396418 4.810912 3.530607 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591393 2.279757 0.000000 39 H 8.313976 4.705977 2.453819 0.000000 40 H 6.590332 6.321173 4.956552 4.303159 0.000000 41 H 4.194400 4.776265 4.296245 4.955347 2.475364 42 H 2.491822 7.491427 8.824376 10.690021 8.997311 43 H 3.227437 6.971391 8.518691 10.596891 9.608769 41 42 43 41 H 0.000000 42 H 6.657342 0.000000 43 H 7.234735 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258418 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8527189478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185715423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000008 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3271 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2056 1753. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001316 -0.000000242 -0.000000117 2 9 -0.000000228 -0.000001663 0.000000032 3 9 -0.000001239 0.000001123 0.000000125 4 8 0.000001065 0.000000607 -0.000000129 5 1 0.000001218 0.000000793 -0.000000085 6 7 0.000000048 0.000002005 -0.000000023 7 7 0.000000839 0.000001460 -0.000000059 8 7 0.000000271 0.000001731 -0.000000033 9 7 0.000000076 -0.000000111 0.000000041 10 7 -0.000001019 -0.000001942 0.000000124 11 6 0.000000723 0.000001648 -0.000000081 12 6 -0.000000209 0.000002118 0.000000020 13 6 0.000000256 0.000001683 -0.000000020 14 6 0.000000454 0.000000970 -0.000000059 15 6 -0.000000228 0.000000197 0.000000056 16 6 0.000000027 -0.000000504 -0.000000011 17 6 -0.000000532 -0.000000967 0.000000022 18 6 -0.000001272 -0.000000844 0.000000102 19 6 -0.000001489 -0.000000216 0.000000179 20 6 -0.000000980 0.000000497 0.000000031 21 6 -0.000000024 0.000000591 -0.000000019 22 6 0.000000420 0.000000036 -0.000000059 23 6 0.000001192 -0.000000722 -0.000000080 24 6 0.000000464 -0.000000615 -0.000000049 25 6 0.000000186 -0.000000888 -0.000000025 26 6 0.000000644 -0.000001242 -0.000000035 27 6 0.000000342 -0.000001504 -0.000000025 28 6 -0.000000453 -0.000001407 0.000000090 29 6 -0.000000911 -0.000001093 0.000000092 30 6 -0.000000609 -0.000000774 0.000000061 31 6 -0.000000729 -0.000001760 -0.000000024 32 1 0.000001055 0.000001445 -0.000000094 33 1 -0.000000715 0.000002386 0.000000052 34 1 0.000000603 -0.000000637 -0.000000049 35 1 -0.000001640 -0.000001355 0.000000168 36 1 -0.000000408 0.000000916 0.000000036 37 1 0.000001644 -0.000001050 -0.000000150 38 1 0.000001238 -0.000001282 -0.000000111 39 1 0.000000697 -0.000001782 -0.000000064 40 1 -0.000001504 -0.000001024 0.000000131 41 1 -0.000000954 -0.000000528 0.000000090 42 1 -0.000000301 0.000001902 0.000000019 43 1 0.000000669 0.000002045 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000015 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 1.68D-11 DEPred=-3.56D-11 R=-4.72D-01 Trust test=-4.72D-01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.81856588D-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: 0.93116 0.06884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 -0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 -0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 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-0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000002 0.000004 YES Predicted change in Energy=-5.399300D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726256 5.241560 7.313085 2 9 0 -1.081852 8.017204 3.886845 3 9 0 3.941670 9.708345 4.064332 4 8 0 3.113907 5.632916 4.849579 5 1 0 3.282479 5.418424 3.910385 6 7 0 5.207438 7.486108 0.927562 7 7 0 4.350362 6.048700 2.434527 8 7 0 4.957705 7.084139 3.062215 9 7 0 2.066878 7.504837 8.473769 10 7 0 -0.539493 9.410689 15.374378 11 6 0 4.524226 6.338771 1.157621 12 6 0 5.457649 7.928345 2.149259 13 6 0 4.960711 7.154514 4.513448 14 6 0 3.562374 6.916841 5.053811 15 6 0 2.450011 8.030574 4.955221 16 6 0 1.092101 7.559623 4.616749 17 6 0 0.152602 8.435587 4.211264 18 6 0 0.395071 9.854206 4.354246 19 6 0 1.684748 10.264449 4.333348 20 6 0 2.693069 9.394718 4.472192 21 6 0 3.118959 7.538270 6.306811 22 6 0 2.337685 6.872029 7.368986 23 6 0 1.066157 5.465773 8.879135 24 6 0 1.345602 6.720378 9.345927 25 6 0 0.942363 7.281871 10.649959 26 6 0 0.409125 6.470521 11.659453 27 6 0 0.024259 7.012884 12.874897 28 6 0 0.175029 8.386307 13.099513 29 6 0 0.713283 9.206750 12.102103 30 6 0 1.092542 8.653107 10.889375 31 6 0 -0.220042 8.952812 14.357626 32 1 0 4.145238 5.699403 0.373723 33 1 0 5.983072 8.833399 2.414285 34 1 0 0.855990 6.507986 4.712371 35 1 0 -0.443563 10.491735 4.629359 36 1 0 3.764674 8.310628 6.711806 37 1 0 0.507938 4.673841 9.356465 38 1 0 0.300705 5.402570 11.506652 39 1 0 -0.386314 6.377460 13.651138 40 1 0 0.830707 10.269922 12.278266 41 1 0 1.509743 9.282270 10.112422 42 1 0 5.360183 8.120793 4.807208 43 1 0 5.603751 6.364736 4.909683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227695 0.000000 3 F 5.951019 5.303511 0.000000 4 O 2.854400 4.920983 4.232131 0.000000 5 H 3.745862 5.079527 4.343001 0.978013 0.000000 6 N 7.611277 6.970981 4.047201 4.816577 4.108286 7 N 5.598012 5.957615 4.026946 2.744845 1.927636 8 N 5.648651 6.166593 2.987143 2.949629 2.510056 9 N 2.566249 5.587208 5.273844 4.211308 5.162875 10 N 9.354127 11.584446 12.169082 11.763940 12.726696 11 C 6.849981 6.457082 4.488025 4.014696 3.157005 12 C 6.914276 6.766991 3.022267 4.248982 3.759339 13 C 4.686050 6.135913 2.786074 2.416388 2.488806 14 C 3.358901 4.913394 2.985872 1.375245 1.905524 15 C 3.723164 3.689940 2.415294 2.490117 2.933941 16 C 3.611897 2.338421 3.611401 2.802518 3.143476 17 C 4.722234 1.343193 3.999818 4.126953 4.357744 18 C 5.639441 2.402986 3.561416 5.045465 5.311337 19 C 5.840374 3.592150 2.339940 4.874432 5.120117 20 C 5.123878 4.060813 1.350450 3.804035 4.058811 21 C 2.868290 4.871594 3.227195 2.398734 3.203645 22 C 1.742240 5.012980 4.640926 2.912959 3.868789 23 C 1.714210 6.003891 7.032092 4.523112 5.440846 24 C 2.542488 6.113580 6.600209 4.952435 5.915377 25 C 3.988996 7.097738 7.632437 6.409295 7.373631 26 C 4.704900 8.064036 8.980436 7.375080 8.331334 27 C 6.080142 9.111379 10.011876 8.709533 9.670614 28 C 6.765980 9.305334 9.877745 9.180390 10.144193 29 C 6.299487 8.492820 8.676395 8.434120 9.383839 30 C 4.982980 7.359877 7.470760 7.048872 7.997831 31 C 8.196768 10.547764 11.128457 10.608481 11.571706 32 H 7.363141 6.710938 5.452857 4.593621 3.651203 33 H 7.417549 7.262765 2.766859 4.940229 4.603648 34 H 3.020748 2.591228 4.492624 2.425441 2.778161 35 H 6.282901 2.661211 4.490347 6.025961 6.335519 36 H 3.733078 5.617412 2.999009 3.325888 4.055283 37 H 2.445813 6.604715 8.071147 5.293668 6.157294 38 H 4.432169 8.173692 9.337262 7.230753 8.160546 39 H 6.776735 9.925420 11.033272 9.501228 10.452850 40 H 7.123163 8.896548 8.801260 9.049874 9.978460 41 H 4.920417 6.861091 6.532625 6.602169 7.519120 42 H 5.270183 6.508272 2.254854 3.352176 3.524762 43 H 4.698174 6.962337 3.828427 2.595862 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149698 0.000000 10 N 15.666580 14.235638 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401107 12 C 1.323149 2.200119 1.340192 7.188610 14.596809 13 C 3.609627 2.432542 1.452941 4.917433 12.381534 14 C 4.478418 2.869712 2.437497 3.778672 11.382385 15 C 4.911403 3.727339 3.281423 3.578180 10.927063 16 C 5.527342 4.202529 4.193514 3.978667 11.036989 17 C 6.102096 5.145407 5.122084 4.764420 11.226973 18 C 6.364662 5.814768 5.491834 5.028413 11.068578 19 C 5.632752 5.336999 4.737341 4.990448 11.295154 20 C 4.746498 4.253767 3.529219 4.469495 11.371340 21 C 5.770683 4.327789 3.756943 2.409087 9.955451 22 C 7.078454 5.392367 5.045570 1.301664 8.877458 23 C 9.190184 7.256637 7.183301 2.307281 7.767152 24 C 9.293491 7.566187 7.257041 1.377053 6.865390 25 C 10.618737 8.979337 8.586963 2.459685 5.389610 26 C 11.799521 10.040445 9.745696 3.737182 4.831680 27 C 13.031811 11.342228 10.983291 4.876908 3.509229 28 C 13.201965 11.689300 11.194506 5.074799 2.595171 29 C 12.166692 10.801095 10.209807 4.230075 3.509818 30 C 10.841216 9.427660 8.869362 2.846578 4.832466 31 C 14.559374 13.095142 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555111 16.147446 33 H 2.151080 3.228111 2.128638 7.336143 14.520369 34 H 5.849496 4.196446 4.458591 4.075301 11.137839 35 H 7.393977 6.894894 6.575815 5.477532 10.799690 36 H 6.018212 4.873855 4.030770 2.576107 9.735304 37 H 10.051893 8.035402 8.076357 3.350222 7.729820 38 H 11.846278 9.955937 9.788966 4.091122 5.632961 39 H 13.943047 12.180171 11.882055 5.839031 3.491919 40 H 12.479739 11.274125 10.588528 4.862922 3.493084 41 H 10.062842 8.801998 8.150192 2.480897 5.648366 42 H 3.934185 3.308009 2.069213 4.966782 12.171076 43 H 4.155939 2.792358 2.085199 5.148981 12.511080 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612704 1.517837 0.000000 15 C 4.646109 4.114579 2.695600 1.577172 0.000000 16 C 5.023498 5.028168 3.891135 2.589679 1.476576 17 C 5.729963 5.714253 4.985016 3.826620 2.448590 18 C 6.294968 5.848128 5.306482 4.375993 2.812398 19 C 5.792998 4.945949 4.520627 3.905256 2.441834 20 C 4.866038 3.897328 3.187855 2.689581 1.467407 21 C 5.470624 4.786111 2.599129 1.467242 1.586395 22 C 6.606540 6.172157 3.887694 2.619524 2.679759 23 C 8.505418 8.404801 6.089222 4.792682 4.887776 24 C 8.791906 8.376164 6.050648 4.834763 4.713240 25 C 10.189389 9.647156 7.336219 6.189877 5.938316 26 C 11.280065 10.865386 8.500010 7.333258 7.179534 27 C 12.569752 12.058155 9.710945 8.584688 8.345132 28 C 12.873099 12.166505 9.906593 8.852499 8.463544 29 C 11.938604 11.099658 8.935323 7.939736 7.448325 30 C 10.575426 9.796380 7.606639 6.570273 6.119187 31 C 14.268195 13.502959 11.268625 10.247576 9.817582 32 H 1.080240 3.137377 4.463145 4.870843 5.412788 33 H 3.151287 1.079551 2.875823 4.062028 4.425314 34 H 5.110855 5.455477 4.160085 2.758308 2.217691 35 H 7.347040 6.895372 6.352689 5.385866 3.812646 36 H 5.942567 4.881509 2.756789 2.175434 2.211869 37 H 9.280280 9.329268 7.031056 5.733538 5.866025 38 H 11.216820 10.978817 8.584281 7.387196 7.378833 39 H 13.423966 12.994244 10.615643 9.476133 9.294972 40 H 12.359805 11.379295 9.330333 8.420089 7.827121 41 H 9.896451 8.990608 6.912672 5.949629 5.389580 42 H 4.146554 2.666689 1.086079 2.177712 2.915330 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639113 3.741092 4.073774 3.658356 2.644543 22 C 3.098237 4.146144 4.664310 4.598906 3.857678 23 C 4.748980 5.607441 6.339031 6.638834 6.124100 24 C 4.809752 5.543460 5.970030 6.148285 5.720232 25 C 6.041456 6.588746 6.822934 7.024705 6.759726 26 C 7.159069 7.707321 8.050811 8.348228 8.088513 27 C 8.344831 8.780608 8.989555 9.289131 9.132422 28 C 8.572147 8.888413 8.870334 9.091332 9.043676 29 C 7.673790 7.948232 7.781371 7.900381 7.884823 30 C 6.367223 6.747441 6.681093 6.777065 6.655217 31 C 9.927102 10.166368 10.062727 10.287602 10.315197 32 H 5.548454 6.176939 6.868093 6.524744 5.706277 33 H 5.513162 6.114064 6.002603 4.919990 3.920992 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392601 3.714912 2.709144 37 H 5.579775 6.383579 7.202160 7.607331 7.135657 38 H 7.262916 7.902140 8.425134 8.775519 8.434707 39 H 9.230569 9.676649 9.956431 10.306270 10.140981 40 H 8.130983 8.300670 7.946866 7.990691 8.072743 41 H 5.774457 6.114112 5.892893 5.864554 5.764122 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705447 4.229659 32 H 6.295730 7.319563 9.048611 9.454141 10.879506 33 H 5.003225 6.456383 8.792681 8.603409 9.779688 34 H 2.953769 3.063585 4.300268 4.664190 5.988431 35 H 4.922231 5.323830 6.752788 6.298433 6.962158 36 H 1.085130 2.130201 4.480236 3.914001 4.953063 37 H 4.931813 3.482826 1.080097 2.211358 2.943413 38 H 6.288253 4.840339 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953869 6.157734 5.889768 4.632817 3.404746 41 H 4.484840 3.744488 4.035271 2.679132 2.147664 42 H 2.758845 4.154228 6.486014 6.219163 7.372832 43 H 3.082749 4.119794 6.095444 6.159429 7.451204 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913054 13.228267 13.598814 12.713563 11.341175 33 H 11.051027 12.175636 12.169936 11.034667 9.786569 34 H 6.961540 8.220312 8.621829 7.868407 6.543155 35 H 8.143676 8.961593 8.749799 7.670162 6.702833 36 H 6.254991 7.325199 7.327624 6.258540 4.970882 37 H 2.922598 4.252580 5.282390 5.303580 4.304200 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735869 9.783590 8.717136 7.449085 43 H 8.517905 9.746561 10.031504 9.150116 7.832264 31 32 33 34 35 31 C 0.000000 32 H 15.006328 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008294 5.504256 6.080766 0.000000 35 H 9.851772 7.882510 6.997018 4.191179 0.000000 36 H 8.645746 6.865466 4.864490 3.963295 5.177168 37 H 6.622021 9.745326 9.771022 5.005281 7.556373 38 H 4.582951 11.781794 11.257488 6.905979 8.587823 39 H 2.675669 14.045800 13.147912 9.025625 9.915797 40 H 2.676301 13.175504 11.220900 8.449590 7.757496 41 H 4.595917 10.706308 8.914789 6.106111 5.944930 42 H 11.092413 5.195673 2.573301 4.785175 6.271878 43 H 11.396417 4.810911 3.530608 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591392 2.279758 0.000000 39 H 8.313975 4.705978 2.453819 0.000000 40 H 6.590332 6.321173 4.956552 4.303159 0.000000 41 H 4.194400 4.776265 4.296245 4.955347 2.475364 42 H 2.491822 7.491428 8.824376 10.690020 8.997311 43 H 3.227436 6.971392 8.518689 10.596890 9.608769 41 42 43 41 H 0.000000 42 H 6.657342 0.000000 43 H 7.234735 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258418 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8527125407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185651350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2425 2270. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1799 1307. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001410 -0.000000275 -0.000000107 2 9 -0.000000294 -0.000001703 -0.000000018 3 9 -0.000001048 0.000001178 0.000000234 4 8 0.000001113 0.000000642 -0.000000080 5 1 0.000001183 0.000000793 -0.000000150 6 7 0.000000095 0.000001990 0.000000069 7 7 0.000000661 0.000001513 -0.000000092 8 7 0.000000347 0.000001759 -0.000000026 9 7 -0.000000065 -0.000000093 -0.000000128 10 7 -0.000001015 -0.000001958 0.000000048 11 6 0.000000571 0.000001733 -0.000000131 12 6 -0.000000026 0.000002024 -0.000000025 13 6 0.000000275 0.000001653 -0.000000018 14 6 0.000000446 0.000000923 0.000000060 15 6 -0.000000449 0.000000213 -0.000000003 16 6 0.000000063 -0.000000480 0.000000166 17 6 -0.000000336 -0.000000918 0.000000070 18 6 -0.000001321 -0.000001030 0.000000001 19 6 -0.000001578 0.000000120 -0.000000023 20 6 -0.000001064 0.000000206 0.000000206 21 6 0.000000024 0.000000528 -0.000000063 22 6 0.000000409 0.000000088 0.000000027 23 6 0.000001213 -0.000000795 -0.000000084 24 6 0.000000534 -0.000000527 -0.000000074 25 6 0.000000147 -0.000000893 0.000000007 26 6 0.000000567 -0.000001239 -0.000000053 27 6 0.000000271 -0.000001563 -0.000000082 28 6 -0.000000431 -0.000001428 0.000000020 29 6 -0.000000826 -0.000001072 0.000000072 30 6 -0.000000518 -0.000000775 0.000000077 31 6 -0.000000781 -0.000001691 0.000000185 32 1 0.000001010 0.000001474 -0.000000090 33 1 -0.000000666 0.000002333 0.000000060 34 1 0.000000597 -0.000000559 0.000000002 35 1 -0.000001636 -0.000001338 0.000000025 36 1 -0.000000411 0.000000912 0.000000023 37 1 0.000001662 -0.000001070 -0.000000129 38 1 0.000001205 -0.000001267 -0.000000123 39 1 0.000000651 -0.000001774 -0.000000064 40 1 -0.000001463 -0.000001026 0.000000156 41 1 -0.000000908 -0.000000544 0.000000106 42 1 -0.000000290 0.000001906 0.000000031 43 1 0.000000676 0.000002031 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000883 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 0.000000103 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.09742867D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06485 0.93515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 0.00000 0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 0.00000 -0.00000 2.45979 R14 2.60225 0.00000 -0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05239 0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77268 0.00000 -0.00000 0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 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-0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.265420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726262 5.241557 7.313089 2 9 0 -1.081849 8.017206 3.886844 3 9 0 3.941674 9.708344 4.064338 4 8 0 3.113906 5.632915 4.849579 5 1 0 3.282476 5.418425 3.910384 6 7 0 5.207434 7.486111 0.927561 7 7 0 4.350354 6.048704 2.434525 8 7 0 4.957703 7.084139 3.062214 9 7 0 2.066879 7.504837 8.473770 10 7 0 -0.539499 9.410690 15.374376 11 6 0 4.524217 6.338776 1.157620 12 6 0 5.457649 7.928344 2.149259 13 6 0 4.960712 7.154511 4.513447 14 6 0 3.562375 6.916840 5.053812 15 6 0 2.450012 8.030574 4.955223 16 6 0 1.092102 7.559624 4.616753 17 6 0 0.152604 8.435588 4.211264 18 6 0 0.395075 9.854207 4.354243 19 6 0 1.684752 10.264449 4.333346 20 6 0 2.693072 9.394718 4.472194 21 6 0 3.118962 7.538269 6.306812 22 6 0 2.337688 6.872027 7.368988 23 6 0 1.066162 5.465771 8.879138 24 6 0 1.345604 6.720377 9.345928 25 6 0 0.942364 7.281871 10.649960 26 6 0 0.409129 6.470521 11.659455 27 6 0 0.024261 7.012884 12.874898 28 6 0 0.175026 8.386308 13.099512 29 6 0 0.713277 9.206751 12.102100 30 6 0 1.092537 8.653108 10.889373 31 6 0 -0.220047 8.952813 14.357624 32 1 0 4.145225 5.699412 0.373720 33 1 0 5.983076 8.833396 2.414286 34 1 0 0.855989 6.507988 4.712377 35 1 0 -0.443559 10.491737 4.629351 36 1 0 3.764678 8.310626 6.711807 37 1 0 0.507945 4.673838 9.356469 38 1 0 0.300713 5.402568 11.506656 39 1 0 -0.386310 6.377459 13.651140 40 1 0 0.830696 10.269924 12.278262 41 1 0 1.509736 9.282271 10.112419 42 1 0 5.360186 8.120789 4.807209 43 1 0 5.603751 6.364731 4.909680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227702 0.000000 3 F 5.951018 5.303512 0.000000 4 O 2.854399 4.920981 4.232130 0.000000 5 H 3.745862 5.079522 4.343001 0.978013 0.000000 6 N 7.611277 6.970975 4.047201 4.816578 4.108287 7 N 5.598012 5.957605 4.026944 2.744845 1.927636 8 N 5.648650 6.166588 2.987142 2.949629 2.510056 9 N 2.566249 5.587208 5.273840 4.211308 5.162875 10 N 9.354127 11.584443 12.169078 11.763940 12.726696 11 C 6.849981 6.457071 4.488024 4.014696 3.157005 12 C 6.914276 6.766988 3.022268 4.248983 3.759340 13 C 4.686049 6.135912 2.786072 2.416388 2.488806 14 C 3.358900 4.913393 2.985871 1.375245 1.905523 15 C 3.723165 3.689940 2.415294 2.490117 2.933941 16 C 3.611900 2.338421 3.611401 2.802517 3.143474 17 C 4.722240 1.343193 3.999818 4.126951 4.357740 18 C 5.639448 2.402986 3.561416 5.045464 5.311333 19 C 5.840380 3.592151 2.339939 4.874432 5.120115 20 C 5.123880 4.060813 1.350450 3.804034 4.058809 21 C 2.868290 4.871595 3.227192 2.398734 3.203645 22 C 1.742240 5.012982 4.640924 2.912959 3.868788 23 C 1.714210 6.003896 7.032090 4.523111 5.440846 24 C 2.542488 6.113583 6.600206 4.952435 5.915377 25 C 3.988996 7.097738 7.632434 6.409295 7.373631 26 C 4.704900 8.064039 8.980433 7.375080 8.331333 27 C 6.080142 9.111381 10.011873 8.709533 9.670614 28 C 6.765980 9.305333 9.877741 9.180390 10.144192 29 C 6.299487 8.492816 8.676391 8.434120 9.383838 30 C 4.982980 7.359873 7.470757 7.048872 7.997830 31 C 8.196768 10.547762 11.128453 10.608481 11.571706 32 H 7.363141 6.710925 5.452855 4.593621 3.651203 33 H 7.417549 7.262765 2.766862 4.940230 4.603649 34 H 3.020749 2.591227 4.492625 2.425441 2.778161 35 H 6.282911 2.661210 4.490347 6.025961 6.335515 36 H 3.733077 5.617414 2.999005 3.325888 4.055283 37 H 2.445813 6.604721 8.071146 5.293667 6.157294 38 H 4.432169 8.173698 9.337259 7.230753 8.160546 39 H 6.776735 9.925423 11.033269 9.501228 10.452850 40 H 7.123163 8.896542 8.801255 9.049874 9.978459 41 H 4.920417 6.861085 6.532622 6.602169 7.519119 42 H 5.270181 6.508272 2.254853 3.352176 3.524762 43 H 4.698171 6.962335 3.828426 2.595861 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618691 6.149698 0.000000 10 N 15.666579 14.235637 13.682887 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805400 15.401105 12 C 1.323149 2.200119 1.340192 7.188610 14.596809 13 C 3.609627 2.432542 1.452941 4.917434 12.381536 14 C 4.478419 2.869710 2.437497 3.778672 11.382385 15 C 4.911402 3.727335 3.281422 3.578178 10.927060 16 C 5.527340 4.202523 4.193512 3.978665 11.036984 17 C 6.102091 5.145398 5.122079 4.764420 11.226972 18 C 6.364654 5.814757 5.491829 5.028417 11.068580 19 C 5.632745 5.336990 4.737336 4.990450 11.295155 20 C 4.746495 4.253761 3.529216 4.469494 11.371339 21 C 5.770682 4.327787 3.756943 2.409087 9.955451 22 C 7.078454 5.392366 5.045569 1.301664 8.877458 23 C 9.190184 7.256636 7.183301 2.307281 7.767152 24 C 9.293491 7.566185 7.257041 1.377053 6.865390 25 C 10.618737 8.979336 8.586963 2.459685 5.389610 26 C 11.799521 10.040444 9.745696 3.737182 4.831680 27 C 13.031810 11.342227 10.983291 4.876908 3.509229 28 C 13.201964 11.689299 11.194507 5.074799 2.595171 29 C 12.166691 10.801093 10.209808 4.230075 3.509818 30 C 10.841215 9.427659 8.869362 2.846578 4.832466 31 C 14.559373 13.095141 12.565322 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555109 16.147442 33 H 2.151080 3.228111 2.128638 7.336145 14.520372 34 H 5.849498 4.196444 4.458592 4.075296 11.137831 35 H 7.393967 6.894883 6.575809 5.477539 10.799695 36 H 6.018211 4.873854 4.030770 2.576108 9.735306 37 H 10.051893 8.035401 8.076357 3.350222 7.729820 38 H 11.846278 9.955936 9.788965 4.091121 5.632961 39 H 13.943046 12.180170 11.882055 5.839031 3.491919 40 H 12.479738 11.274123 10.588529 4.862922 3.493084 41 H 10.062841 8.801996 8.150193 2.480897 5.648366 42 H 3.934185 3.308009 2.069213 4.966783 12.171078 43 H 4.155939 2.792359 2.085199 5.148984 12.511085 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612704 1.517837 0.000000 15 C 4.646106 4.114579 2.695601 1.577173 0.000000 16 C 5.023493 5.028168 3.891134 2.589679 1.476576 17 C 5.729953 5.714250 4.985014 3.826619 2.448590 18 C 6.294956 5.848124 5.306481 4.375993 2.812398 19 C 5.792988 4.945945 4.520627 3.905257 2.441834 20 C 4.866033 3.897327 3.187855 2.689581 1.467407 21 C 5.470622 4.786111 2.599129 1.467242 1.586395 22 C 6.606539 6.172158 3.887694 2.619524 2.679759 23 C 8.505418 8.404802 6.089222 4.792681 4.887777 24 C 8.791905 8.376165 6.050649 4.834762 4.713239 25 C 10.189388 9.647157 7.336221 6.189877 5.938315 26 C 11.280064 10.865386 8.500010 7.333258 7.179533 27 C 12.569751 12.058155 9.710946 8.584687 8.345131 28 C 12.873097 12.166506 9.906595 8.852499 8.463542 29 C 11.938602 11.099659 8.935326 7.939737 7.448322 30 C 10.575424 9.796381 7.606642 6.570274 6.119185 31 C 14.268193 13.502960 11.268628 10.247576 9.817580 32 H 1.080240 3.137377 4.463145 4.870842 5.412784 33 H 3.151287 1.079551 2.875823 4.062029 4.425316 34 H 5.110854 5.455479 4.160085 2.758307 2.217690 35 H 7.347027 6.895368 6.352689 5.385867 3.812646 36 H 5.942566 4.881509 2.756789 2.175434 2.211868 37 H 9.280280 9.329268 7.031055 5.733538 5.866026 38 H 11.216819 10.978817 8.584281 7.387195 7.378833 39 H 13.423965 12.994244 10.615644 9.476133 9.294971 40 H 12.359802 11.379296 9.330337 8.420090 7.827117 41 H 9.896449 8.990609 6.912676 5.949630 5.389576 42 H 4.146554 2.666689 1.086079 2.177712 2.915331 43 H 3.904359 3.175871 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639113 3.741093 4.073777 3.658359 2.644543 22 C 3.098236 4.146146 4.664314 4.598910 3.857678 23 C 4.748981 5.607446 6.339039 6.638840 6.124101 24 C 4.809750 5.543462 5.970035 6.148289 5.720232 25 C 6.041453 6.588747 6.822939 7.024708 6.759726 26 C 7.159068 7.707324 8.050817 8.348232 8.088513 27 C 8.344829 8.780610 8.989560 9.289134 9.132421 28 C 8.572143 8.888412 8.870337 9.091334 9.043675 29 C 7.673784 7.948229 7.781372 7.900382 7.884821 30 C 6.367219 6.747438 6.681094 6.777067 6.655215 31 C 9.927098 10.166366 10.062729 10.287604 10.315196 32 H 5.548448 6.176927 6.868079 6.524732 5.706270 33 H 5.513164 6.114064 6.002603 4.919989 3.920994 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181274 1.088777 2.160784 3.326651 36 H 3.477919 4.394930 4.392605 3.714915 2.709144 37 H 5.579777 6.383585 7.202169 7.607337 7.135659 38 H 7.262917 7.902145 8.425142 8.775525 8.434708 39 H 9.230568 9.676652 9.956437 10.306274 10.140981 40 H 8.130977 8.300666 7.946865 7.990690 8.072740 41 H 5.774451 6.114107 5.892892 5.864554 5.764119 42 H 4.309027 5.251014 5.278469 4.281196 2.974664 43 H 4.676381 5.872923 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451624 6.309442 5.209147 4.270242 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295728 7.319562 9.048610 9.454140 10.879503 33 H 5.003225 6.456384 8.792682 8.603410 9.779690 34 H 2.953768 3.063582 4.300266 4.664186 5.988426 35 H 4.922236 5.323837 6.752798 6.298441 6.962166 36 H 1.085130 2.130201 4.480236 3.914001 4.953064 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288253 4.840339 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953870 6.157735 5.889768 4.632817 3.404746 41 H 4.484841 3.744488 4.035270 2.679132 2.147664 42 H 2.758845 4.154228 6.486013 6.219163 7.372833 43 H 3.082749 4.119795 6.095444 6.159431 7.451207 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913053 13.228265 13.598811 12.713560 11.341172 33 H 11.051028 12.175637 12.169938 11.034669 9.786571 34 H 6.961535 8.220307 8.621823 7.868399 6.543147 35 H 8.143686 8.961603 8.749806 7.670166 6.702837 36 H 6.254991 7.325200 7.327626 6.258543 4.970884 37 H 2.922598 4.252580 5.282390 5.303580 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735870 9.783592 8.717139 7.449088 43 H 8.517907 9.746564 10.031509 9.150121 7.832269 31 32 33 34 35 31 C 0.000000 32 H 15.006324 0.000000 33 H 13.458689 4.166948 0.000000 34 H 10.008287 5.504254 6.080770 0.000000 35 H 9.851778 7.882494 6.997017 4.191178 0.000000 36 H 8.645748 6.865464 4.864490 3.963293 5.177174 37 H 6.622020 9.745326 9.771023 5.005280 7.556385 38 H 4.582951 11.781793 11.257488 6.905977 8.587835 39 H 2.675669 14.045798 13.147913 9.025621 9.915808 40 H 2.676301 13.175500 11.220903 8.449581 7.757497 41 H 4.595917 10.706304 8.914792 6.106102 5.944931 42 H 11.092416 5.195673 2.573302 4.785175 6.271880 43 H 11.396422 4.810912 3.530607 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591391 2.279759 0.000000 39 H 8.313975 4.705978 2.453819 0.000000 40 H 6.590335 6.321173 4.956552 4.303159 0.000000 41 H 4.194404 4.776264 4.296245 4.955347 2.475364 42 H 2.491822 7.491427 8.824375 10.690021 8.997316 43 H 3.227438 6.971391 8.518689 10.596892 9.608776 41 42 43 41 H 0.000000 42 H 6.657346 0.000000 43 H 7.234742 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258419 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8528174232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8186700142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000003 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3307 1202. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3307 1202. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 2 cycles NFock= 2 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 0.000001309 -0.000000227 -0.000000159 2 9 -0.000000343 -0.000001690 -0.000000003 3 9 -0.000001129 0.000001176 0.000000045 4 8 0.000001095 0.000000602 -0.000000060 5 1 0.000001213 0.000000777 -0.000000140 6 7 0.000000028 0.000002007 0.000000075 7 7 0.000000917 0.000001349 -0.000000085 8 7 0.000000263 0.000001855 -0.000000050 9 7 0.000000128 -0.000000206 -0.000000073 10 7 -0.000000966 -0.000001992 0.000000033 11 6 0.000000748 0.000001625 -0.000000120 12 6 -0.000000232 0.000002143 -0.000000035 13 6 0.000000224 0.000001661 0.000000004 14 6 0.000000396 0.000001046 -0.000000024 15 6 -0.000000412 0.000000069 -0.000000001 16 6 0.000000048 -0.000000452 -0.000000040 17 6 -0.000000277 -0.000001040 0.000000111 18 6 -0.000001357 -0.000000865 0.000000163 19 6 -0.000001583 -0.000000006 0.000000122 20 6 -0.000000970 0.000000308 0.000000174 21 6 -0.000000048 0.000000548 0.000000030 22 6 0.000000429 0.000000136 0.000000018 23 6 0.000001130 -0.000000764 -0.000000113 24 6 0.000000560 -0.000000509 -0.000000074 25 6 0.000000156 -0.000000888 0.000000019 26 6 0.000000600 -0.000001232 -0.000000048 27 6 0.000000309 -0.000001602 -0.000000076 28 6 -0.000000407 -0.000001461 -0.000000027 29 6 -0.000000836 -0.000001048 0.000000035 30 6 -0.000000568 -0.000000791 0.000000047 31 6 -0.000000842 -0.000001618 0.000000289 32 1 0.000001077 0.000001432 -0.000000089 33 1 -0.000000737 0.000002372 0.000000054 34 1 0.000000622 -0.000000550 -0.000000078 35 1 -0.000001615 -0.000001354 0.000000167 36 1 -0.000000420 0.000000912 0.000000016 37 1 0.000001625 -0.000001069 -0.000000142 38 1 0.000001204 -0.000001270 -0.000000122 39 1 0.000000659 -0.000001774 -0.000000052 40 1 -0.000001468 -0.000001020 0.000000162 41 1 -0.000000925 -0.000000542 0.000000100 42 1 -0.000000299 0.000001917 0.000000023 43 1 0.000000696 0.000002037 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000068 Search for a local minimum. Step number 221 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.00D-11 DEPred=-1.27D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.12622356D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79763 0.20237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29235 R2 3.23939 0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45979 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0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 -0.00000 -0.00000 2.79173 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 -0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 -0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 -0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 -0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 -0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 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-0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000491 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-6.076732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726191 5.241592 7.313065 2 9 0 -1.081855 8.017108 3.886733 3 9 0 3.941625 9.708360 4.064329 4 8 0 3.113930 5.632922 4.849602 5 1 0 3.282515 5.418424 3.910411 6 7 0 5.207469 7.486122 0.927590 7 7 0 4.350407 6.048708 2.434557 8 7 0 4.957722 7.084165 3.062243 9 7 0 2.066860 7.504849 8.473773 10 7 0 -0.539379 9.410667 15.374440 11 6 0 4.524278 6.338772 1.157651 12 6 0 5.457659 7.928373 2.149287 13 6 0 4.960708 7.154553 4.513476 14 6 0 3.562368 6.916861 5.053822 15 6 0 2.449980 8.030565 4.955195 16 6 0 1.092089 7.559581 4.616697 17 6 0 0.152581 8.435521 4.211179 18 6 0 0.395016 9.854147 4.354151 19 6 0 1.684684 10.264419 4.333281 20 6 0 2.693020 9.394710 4.472159 21 6 0 3.118916 7.538296 6.306805 22 6 0 2.337647 6.872050 7.368980 23 6 0 1.066104 5.465799 8.879121 24 6 0 1.345576 6.720392 9.345927 25 6 0 0.942362 7.281877 10.649971 26 6 0 0.409028 6.470542 11.659426 27 6 0 0.024191 7.012897 12.874882 28 6 0 0.175087 8.386298 13.099551 29 6 0 0.713436 9.206725 12.102180 30 6 0 1.092664 8.653091 10.889438 31 6 0 -0.219954 8.952795 14.357677 32 1 0 4.145311 5.699391 0.373754 33 1 0 5.983061 8.833440 2.414310 34 1 0 0.855998 6.507941 4.712323 35 1 0 -0.443639 10.491660 4.629234 36 1 0 3.764605 8.310677 6.711799 37 1 0 0.507881 4.673866 9.356445 38 1 0 0.300504 5.402607 11.506585 39 1 0 -0.386459 6.377484 13.651092 40 1 0 0.830956 10.269880 12.278383 41 1 0 1.509937 9.282242 10.112516 42 1 0 5.360159 8.120842 4.807233 43 1 0 5.603756 6.364790 4.909727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227653 0.000000 3 F 5.951004 5.303510 0.000000 4 O 2.854402 4.920982 4.232130 0.000000 5 H 3.745860 5.079512 4.343002 0.978013 0.000000 6 N 7.611274 6.970944 4.047201 4.816578 4.108289 7 N 5.598016 5.957591 4.026948 2.744849 1.927640 8 N 5.648659 6.166575 2.987144 2.949631 2.510060 9 N 2.566248 5.587285 5.273842 4.211304 5.162873 10 N 9.354131 11.584632 12.169085 11.763938 12.726698 11 C 6.849979 6.457044 4.488027 4.014698 3.157009 12 C 6.914279 6.766967 3.022268 4.248983 3.759343 13 C 4.686067 6.135909 2.786072 2.416388 2.488808 14 C 3.358906 4.913394 2.985866 1.375246 1.905524 15 C 3.723143 3.689939 2.415293 2.490114 2.933934 16 C 3.611864 2.338421 3.611401 2.802516 3.143463 17 C 4.722195 1.343193 3.999817 4.126951 4.357731 18 C 5.639402 2.402986 3.561416 5.045463 5.311327 19 C 5.840345 3.592151 2.339940 4.874432 5.120112 20 C 5.123856 4.060812 1.350450 3.804034 4.058807 21 C 2.868291 4.871600 3.227185 2.398732 3.203643 22 C 1.742239 5.013002 4.640918 2.912957 3.868786 23 C 1.714210 6.003902 7.032081 4.523112 5.440845 24 C 2.542488 6.113647 6.600204 4.952434 5.915377 25 C 3.988997 7.097845 7.632436 6.409294 7.373632 26 C 4.704901 8.064078 8.980434 7.375080 8.331333 27 C 6.080143 9.111455 10.011876 8.709532 9.670614 28 C 6.765983 9.305494 9.877747 9.180389 10.144194 29 C 6.299490 8.493046 8.676398 8.434117 9.383841 30 C 4.982984 7.360087 7.470762 7.048870 7.997833 31 C 8.196772 10.547941 11.128460 10.608479 11.571708 32 H 7.363135 6.710894 5.452859 4.593624 3.651206 33 H 7.417554 7.262745 2.766859 4.940230 4.603651 34 H 3.020717 2.591227 4.492624 2.425440 2.778146 35 H 6.282860 2.661210 4.490347 6.025960 6.335507 36 H 3.733087 5.617415 2.998992 3.325887 4.055282 37 H 2.445812 6.604716 8.071135 5.293668 6.157293 38 H 4.432169 8.173658 9.337261 7.230757 8.160545 39 H 6.776735 9.925455 11.033271 9.501228 10.452848 40 H 7.123167 8.896832 8.801264 9.049870 9.978463 41 H 4.920422 6.861365 6.532629 6.602166 7.519124 42 H 5.270199 6.508274 2.254852 3.352176 3.524764 43 H 4.698204 6.962332 3.828425 2.595858 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186478 1.354619 0.000000 9 N 8.173656 6.618691 6.149692 0.000000 10 N 15.666576 14.235636 13.682869 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805401 15.401112 12 C 1.323149 2.200119 1.340192 7.188604 14.596792 13 C 3.609626 2.432542 1.452941 4.917421 12.381501 14 C 4.478415 2.869711 2.437496 3.778670 11.382379 15 C 4.911391 3.727331 3.281418 3.578205 10.927105 16 C 5.527319 4.202512 4.193502 3.978720 11.037085 17 C 6.102065 5.145387 5.122069 4.764485 11.227115 18 C 6.364634 5.814751 5.491822 5.028474 11.068719 19 C 5.632732 5.336989 4.737333 4.990487 11.295244 20 C 4.746485 4.253761 3.529214 4.469516 11.371385 21 C 5.770678 4.327788 3.756943 2.409086 9.955446 22 C 7.078451 5.392367 5.045569 1.301664 8.877457 23 C 9.190182 7.256640 7.183304 2.307280 7.767157 24 C 9.293489 7.566188 7.257038 1.377053 6.865392 25 C 10.618735 8.979338 8.586956 2.459684 5.389611 26 C 11.799522 10.040449 9.745701 3.737189 4.831681 27 C 13.031811 11.342231 10.983291 4.876912 3.509230 28 C 13.201962 11.689299 11.194494 5.074798 2.595171 29 C 12.166687 10.801091 10.209783 4.230068 3.509818 30 C 10.841211 9.427657 8.869340 2.846569 4.832466 31 C 14.559371 13.095141 12.565306 6.476603 1.159951 32 H 2.151121 2.100238 3.131387 8.555113 16.147461 33 H 2.151080 3.228111 2.128639 7.336135 14.520344 34 H 5.849474 4.196428 4.458580 4.075355 11.137937 35 H 7.393946 6.894876 6.575803 5.477602 10.799869 36 H 6.018207 4.873855 4.030771 2.576092 9.735276 37 H 10.051891 8.035405 8.076361 3.350222 7.729831 38 H 11.846285 9.955946 9.788985 4.091135 5.632961 39 H 13.943049 12.180175 11.882061 5.839037 3.491921 40 H 12.479730 11.274118 10.588494 4.862912 3.493084 41 H 10.062835 8.801992 8.150160 2.480881 5.648366 42 H 3.934185 3.308009 2.069213 4.966768 12.171034 43 H 4.155941 2.792357 2.085199 5.148961 12.511023 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054578 3.612701 1.517836 0.000000 15 C 4.646096 4.114571 2.695602 1.577171 0.000000 16 C 5.023474 5.028153 3.891133 2.589680 1.476575 17 C 5.729932 5.714232 4.985012 3.826619 2.448590 18 C 6.294940 5.848110 5.306481 4.375991 2.812398 19 C 5.792980 4.945936 4.520627 3.905255 2.441835 20 C 4.866027 3.897320 3.187855 2.689578 1.467407 21 C 5.470620 4.786109 2.599132 1.467242 1.586396 22 C 6.606538 6.172155 3.887694 2.619524 2.679764 23 C 8.505418 8.404802 6.089227 4.792685 4.887774 24 C 8.791907 8.376161 6.050641 4.834763 4.713256 25 C 10.189392 9.647150 7.336204 6.189875 5.938343 26 C 11.280067 10.865390 8.500016 7.333264 7.179545 27 C 12.569755 12.058154 9.710942 8.584691 8.345151 28 C 12.873103 12.166493 9.906566 8.852496 8.463582 29 C 11.938609 11.099636 8.935277 7.939726 7.448378 30 C 10.575430 9.796359 7.606595 6.570263 6.119239 31 C 14.268200 13.502945 11.268595 10.247571 9.817623 32 H 1.080240 3.137377 4.463145 4.870841 5.412774 33 H 3.151287 1.079551 2.875824 4.062026 4.425309 34 H 5.110831 5.455463 4.160084 2.758310 2.217691 35 H 7.347010 6.895353 6.352689 5.385866 3.812646 36 H 5.942564 4.881507 2.756794 2.175434 2.211868 37 H 9.280279 9.329269 7.031062 5.733541 5.866019 38 H 11.216822 10.978833 8.584311 7.387210 7.378830 39 H 13.423967 12.994249 10.615652 9.476140 9.294982 40 H 12.359810 11.379263 9.330268 8.420073 7.827187 41 H 9.896457 8.990578 6.912607 5.949612 5.389651 42 H 4.146554 2.666689 1.086079 2.177712 2.915336 43 H 3.904360 3.175873 1.092818 2.119626 3.566956 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783458 2.388957 1.353515 0.000000 20 C 2.439584 2.728000 2.346451 1.338814 0.000000 21 C 2.639118 3.741096 4.073776 3.658355 2.644539 22 C 3.098253 4.146162 4.664323 4.598912 3.857678 23 C 4.748985 5.607446 6.339031 6.638829 6.124093 24 C 4.809793 5.543512 5.970076 6.148312 5.720244 25 C 6.041517 6.588830 6.823013 7.024754 6.759751 26 C 7.159093 7.707352 8.050840 8.348245 8.088522 27 C 8.344872 8.780666 8.989609 9.289165 9.132439 28 C 8.572232 8.888536 8.870455 9.091409 9.043715 29 C 7.673911 7.948409 7.781548 7.900496 7.884879 30 C 6.367342 6.747609 6.681259 6.777173 6.655270 31 C 9.927195 10.166502 10.062860 10.287688 10.315240 32 H 5.548427 6.176903 6.868062 6.524724 5.706265 33 H 5.513151 6.114047 6.002589 4.919979 3.920986 34 H 1.082049 2.112227 3.396746 3.865426 3.430126 35 H 3.309941 2.181274 1.088777 2.160784 3.326651 36 H 3.477921 4.394929 4.392599 3.714906 2.709134 37 H 5.579773 6.383576 7.202152 7.607320 7.135647 38 H 7.262899 7.902113 8.425109 8.775504 8.434701 39 H 9.230588 9.676675 9.956455 10.306285 10.140990 40 H 8.131134 8.300894 7.947096 7.990840 8.072815 41 H 5.774615 6.114338 5.893122 5.864705 5.764197 42 H 4.309030 5.251016 5.278473 4.281199 2.974667 43 H 4.676380 5.872921 6.294065 5.558644 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889227 2.423817 0.000000 24 C 3.612473 2.217098 1.367485 0.000000 25 C 4.864795 3.588827 2.539560 1.475933 0.000000 26 C 6.093779 4.721092 3.028424 2.508351 1.400610 27 C 7.279630 5.973850 4.409672 3.779570 2.421904 28 C 7.451620 6.309442 5.209151 4.270244 2.794441 29 C 6.492793 5.521952 4.950456 3.765420 2.422057 30 C 5.133127 4.137115 3.768409 2.486306 1.400057 31 C 8.829802 7.727400 6.620246 5.705449 4.229660 32 H 6.295725 7.319561 9.048610 9.454144 10.879512 33 H 5.003223 6.456380 8.792682 8.603403 9.779678 34 H 2.953778 3.063606 4.300280 4.664237 5.988497 35 H 4.922235 5.323846 6.752788 6.298487 6.962254 36 H 1.085130 2.130198 4.480237 3.913992 4.953048 37 H 4.931812 3.482826 1.080097 2.211360 2.943417 38 H 6.288269 4.840350 2.737463 2.738098 2.162736 39 H 8.220322 6.865150 5.070781 4.653169 3.404471 40 H 6.953852 6.157727 5.889777 4.632817 3.404746 41 H 4.484819 3.744479 4.035281 2.679132 2.147664 42 H 2.758849 4.154228 6.486018 6.219154 7.372814 43 H 3.082755 4.119795 6.095454 6.159417 7.451177 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435220 2.454173 3.720412 32 H 11.913055 13.228271 13.598826 12.713581 11.341191 33 H 11.051031 12.175635 12.169917 11.034632 9.786537 34 H 6.961567 8.220356 8.621917 7.868529 6.543274 35 H 8.143711 8.961661 8.749951 7.670385 6.703038 36 H 6.254998 7.325198 7.327601 6.258494 4.970834 37 H 2.922590 4.252578 5.282399 5.303595 4.304215 38 H 1.084262 2.131108 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613347 9.735865 9.783557 8.717077 7.449029 43 H 8.517912 9.746553 10.031459 9.150039 7.832192 31 32 33 34 35 31 C 0.000000 32 H 15.006342 0.000000 33 H 13.458664 4.166948 0.000000 34 H 10.008388 5.504228 6.080756 0.000000 35 H 9.851941 7.882475 6.997003 4.191179 0.000000 36 H 8.645720 6.865462 4.864488 3.963301 5.177169 37 H 6.622031 9.745325 9.771023 5.005286 7.556364 38 H 4.582951 11.781789 11.257510 6.905964 8.587792 39 H 2.675671 14.045799 13.147919 9.025647 9.915828 40 H 2.676301 13.175527 11.220850 8.449738 7.757787 41 H 4.595917 10.706330 8.914742 6.106265 5.945211 42 H 11.092375 5.195673 2.573302 4.785178 6.271884 43 H 11.396365 4.810912 3.530611 4.754017 7.326713 36 37 38 39 40 36 H 0.000000 37 H 5.552189 0.000000 38 H 6.591422 2.279730 0.000000 39 H 8.313986 4.705969 2.453816 0.000000 40 H 6.590268 6.321192 4.956551 4.303159 0.000000 41 H 4.194323 4.776284 4.296246 4.955347 2.475363 42 H 2.491827 7.491434 8.824411 10.690031 8.997229 43 H 3.227448 6.971404 8.518733 10.596901 9.608665 41 42 43 41 H 0.000000 42 H 6.657258 0.000000 43 H 7.234632 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258398 0.0643658 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8515262953 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8173789193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000024 -0.000035 0.000021 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3151 2970. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1083 352. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001248 -0.000000351 -0.000000115 2 9 -0.000000150 -0.000001637 0.000000065 3 9 -0.000001000 0.000001289 0.000000032 4 8 0.000001276 0.000000921 -0.000000294 5 1 0.000001255 0.000000688 -0.000000033 6 7 0.000000229 0.000002118 -0.000000149 7 7 0.000000599 0.000001636 -0.000000066 8 7 0.000000483 0.000001646 0.000000121 9 7 -0.000000002 -0.000000091 -0.000000066 10 7 -0.000001061 -0.000001915 0.000000214 11 6 0.000000821 0.000001492 0.000000100 12 6 -0.000000485 0.000002100 -0.000000174 13 6 0.000000336 0.000001869 -0.000000054 14 6 -0.000000224 0.000000019 0.000000040 15 6 0.000000134 0.000000789 0.000000166 16 6 -0.000000072 -0.000000433 0.000000007 17 6 -0.000000572 -0.000001203 -0.000000033 18 6 -0.000001129 -0.000000622 0.000000174 19 6 -0.000001616 -0.000000211 0.000000123 20 6 -0.000001425 0.000000229 0.000000059 21 6 0.000000445 0.000000716 -0.000000245 22 6 0.000000273 0.000000124 0.000000074 23 6 0.000001324 -0.000000755 -0.000000139 24 6 0.000000419 -0.000000616 -0.000000031 25 6 0.000000175 -0.000000895 -0.000000000 26 6 0.000000674 -0.000001272 -0.000000107 27 6 0.000000335 -0.000001342 0.000000109 28 6 -0.000000470 -0.000001458 0.000000088 29 6 -0.000000959 -0.000001056 0.000000168 30 6 -0.000000628 -0.000000827 0.000000076 31 6 -0.000000641 -0.000001840 -0.000000218 32 1 0.000001047 0.000001472 -0.000000091 33 1 -0.000000720 0.000002368 0.000000114 34 1 0.000000616 -0.000000654 -0.000000057 35 1 -0.000001623 -0.000001407 0.000000157 36 1 -0.000000385 0.000000834 0.000000142 37 1 0.000001626 -0.000001016 -0.000000131 38 1 0.000001272 -0.000001277 -0.000000105 39 1 0.000000719 -0.000001772 -0.000000078 40 1 -0.000001528 -0.000001060 0.000000122 41 1 -0.000000969 -0.000000525 0.000000058 42 1 -0.000000327 0.000001883 0.000000022 43 1 0.000000680 0.000002043 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 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 0.000000260 RMS 0.000000071 Search for a local minimum. Step number 222 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 1.64D-11 DEPred=-6.08D-11 R=-2.69D-01 Trust test=-2.69D-01 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-8.10712831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54334 0.45666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 -0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 -0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 -0.00000 0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 -0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.738514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726213 5.241580 7.313069 2 9 0 -1.081858 8.017161 3.886793 3 9 0 3.941642 9.708355 4.064321 4 8 0 3.113917 5.632920 4.849588 5 1 0 3.282502 5.418422 3.910397 6 7 0 5.207460 7.486107 0.927577 7 7 0 4.350401 6.048694 2.434546 8 7 0 4.957718 7.084150 3.062231 9 7 0 2.066865 7.504844 8.473769 10 7 0 -0.539423 9.410673 15.374414 11 6 0 4.524270 6.338757 1.157640 12 6 0 5.457652 7.928358 2.149273 13 6 0 4.960709 7.154536 4.513463 14 6 0 3.562368 6.916853 5.053814 15 6 0 2.449994 8.030571 4.955204 16 6 0 1.092093 7.559604 4.616719 17 6 0 0.152588 8.435557 4.211225 18 6 0 0.395040 9.854180 4.354209 19 6 0 1.684712 10.264436 4.333321 20 6 0 2.693042 9.394716 4.472173 21 6 0 3.118934 7.538285 6.306805 22 6 0 2.337660 6.872041 7.368979 23 6 0 1.066121 5.465790 8.879123 24 6 0 1.345584 6.720387 9.345923 25 6 0 0.942360 7.281875 10.649963 26 6 0 0.409078 6.470531 11.659438 27 6 0 0.024230 7.012889 12.874890 28 6 0 0.175063 8.386301 13.099533 29 6 0 0.713360 9.206737 12.102141 30 6 0 1.092600 8.653099 10.889405 31 6 0 -0.219989 8.952800 14.357655 32 1 0 4.145302 5.699376 0.373743 33 1 0 5.983055 8.833425 2.414296 34 1 0 0.855992 6.507965 4.712337 35 1 0 -0.443603 10.491700 4.629314 36 1 0 3.764635 8.310654 6.711801 37 1 0 0.507897 4.673858 9.356449 38 1 0 0.300607 5.402588 11.506618 39 1 0 -0.386378 6.377469 13.651117 40 1 0 0.830832 10.269900 12.278325 41 1 0 1.509835 9.282257 10.112466 42 1 0 5.360166 8.120823 4.807220 43 1 0 5.603754 6.364769 4.909711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227665 0.000000 3 F 5.951015 5.303508 0.000000 4 O 2.854402 4.920986 4.232132 0.000000 5 H 3.745863 5.079532 4.343004 0.978013 0.000000 6 N 7.611274 6.970975 4.047203 4.816575 4.108284 7 N 5.598016 5.957627 4.026956 2.744847 1.927638 8 N 5.648656 6.166594 2.987148 2.949629 2.510056 9 N 2.566249 5.587242 5.273848 4.211307 5.162876 10 N 9.354129 11.584540 12.169090 11.763940 12.726699 11 C 6.849981 6.457088 4.488034 4.014696 3.157005 12 C 6.914276 6.766982 3.022265 4.248980 3.759337 13 C 4.686060 6.135914 2.786076 2.416389 2.488807 14 C 3.358905 4.913395 2.985872 1.375245 1.905524 15 C 3.723152 3.689940 2.415295 2.490116 2.933942 16 C 3.611876 2.338421 3.611399 2.802519 3.143477 17 C 4.722206 1.343193 3.999816 4.126955 4.357748 18 C 5.639411 2.402986 3.561416 5.045466 5.311342 19 C 5.840352 3.592150 2.339940 4.874433 5.120122 20 C 5.123865 4.060812 1.350450 3.804035 4.058814 21 C 2.868291 4.871594 3.227195 2.398733 3.203646 22 C 1.742239 5.012986 4.640927 2.912959 3.868789 23 C 1.714210 6.003888 7.032090 4.523113 5.440848 24 C 2.542488 6.113608 6.600211 4.952436 5.915379 25 C 3.988996 7.097787 7.632442 6.409295 7.373633 26 C 4.704901 8.064054 8.980441 7.375080 8.331335 27 C 6.080143 9.111416 10.011882 8.709533 9.670615 28 C 6.765981 9.305412 9.877752 9.180390 10.144195 29 C 6.299489 8.492930 8.676403 8.434120 9.383842 30 C 4.982982 7.359977 7.470768 7.048872 7.997835 31 C 8.196770 10.547852 11.128465 10.608481 11.571709 32 H 7.363139 6.710949 5.452867 4.593621 3.651203 33 H 7.417549 7.262749 2.766849 4.940226 4.603645 34 H 3.020732 2.591228 4.492622 2.425441 2.778158 35 H 6.282866 2.661212 4.490347 6.025961 6.335523 36 H 3.733083 5.617411 2.999008 3.325888 4.055283 37 H 2.445813 6.604705 8.071145 5.293670 6.157295 38 H 4.432169 8.173673 9.337266 7.230755 8.160546 39 H 6.776735 9.925438 11.033277 9.501228 10.452850 40 H 7.123165 8.896686 8.801268 9.049873 9.978464 41 H 4.920419 6.861221 6.532634 6.602169 7.519125 42 H 5.270193 6.508272 2.254855 3.352176 3.524762 43 H 4.698192 6.962339 3.828429 2.595863 2.698594 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618695 6.149695 0.000000 10 N 15.666580 14.235641 13.682877 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805404 15.401115 12 C 1.323149 2.200119 1.340192 7.188605 14.596799 13 C 3.609627 2.432542 1.452941 4.917425 12.381513 14 C 4.478416 2.869715 2.437497 3.778671 11.382382 15 C 4.911399 3.727345 3.281423 3.578194 10.927087 16 C 5.527334 4.202535 4.193512 3.978695 11.037042 17 C 6.102093 5.145420 5.122086 4.764448 11.227044 18 C 6.364665 5.814784 5.491840 5.028434 11.068643 19 C 5.632757 5.337015 4.737347 4.990461 11.295195 20 C 4.746499 4.253779 3.529223 4.469505 11.371365 21 C 5.770681 4.327792 3.756944 2.409086 9.955448 22 C 7.078453 5.392371 5.045570 1.301664 8.877457 23 C 9.190182 7.256641 7.183303 2.307281 7.767155 24 C 9.293491 7.566190 7.257039 1.377053 6.865391 25 C 10.618737 8.979341 8.586959 2.459685 5.389611 26 C 11.799522 10.040449 9.745698 3.737185 4.831680 27 C 13.031811 11.342232 10.983290 4.876910 3.509230 28 C 13.201965 11.689303 11.194499 5.074798 2.595171 29 C 12.166692 10.801098 10.209796 4.230071 3.509818 30 C 10.841216 9.427664 8.869351 2.846574 4.832466 31 C 14.559374 13.095145 12.565313 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555117 16.147461 33 H 2.151080 3.228111 2.128638 7.336135 14.520351 34 H 5.849482 4.196446 4.458586 4.075334 11.137898 35 H 7.393981 6.894910 6.575820 5.477553 10.799768 36 H 6.018211 4.873859 4.030772 2.576098 9.735288 37 H 10.051891 8.035406 8.076360 3.350222 7.729826 38 H 11.846280 9.955942 9.788973 4.091127 5.632961 39 H 13.943048 12.180174 11.882056 5.839034 3.491920 40 H 12.479738 11.274127 10.588512 4.862917 3.493084 41 H 10.062842 8.802001 8.150178 2.480889 5.648366 42 H 3.934185 3.308010 2.069213 4.966774 12.171050 43 H 4.155941 2.792354 2.085199 5.148966 12.511041 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612700 1.517837 0.000000 15 C 4.646111 4.114572 2.695600 1.577171 0.000000 16 C 5.023499 5.028159 3.891135 2.589680 1.476576 17 C 5.729970 5.714246 4.985017 3.826621 2.448590 18 C 6.294981 5.848126 5.306483 4.375992 2.812398 19 C 5.793012 4.945948 4.520628 3.905255 2.441833 20 C 4.866047 3.897325 3.187856 2.689580 1.467407 21 C 5.470625 4.786109 2.599130 1.467242 1.586396 22 C 6.606542 6.172154 3.887693 2.619524 2.679761 23 C 8.505420 8.404800 6.089225 4.792684 4.887775 24 C 8.791910 8.376161 6.050643 4.834763 4.713249 25 C 10.189394 9.647152 7.336209 6.189876 5.938332 26 C 11.280068 10.865386 8.500010 7.333261 7.179542 27 C 12.569756 12.058152 9.710940 8.584689 8.345145 28 C 12.873106 12.166497 9.906576 8.852497 8.463566 29 C 11.938612 11.099646 8.935297 7.939731 7.448354 30 C 10.575433 9.796369 7.606615 6.570268 6.119216 31 C 14.268202 13.502950 11.268606 10.247573 9.817606 32 H 1.080240 3.137377 4.463145 4.870845 5.412793 33 H 3.151287 1.079551 2.875824 4.062023 4.425303 34 H 5.110848 5.455464 4.160084 2.758309 2.217691 35 H 7.347055 6.895370 6.352689 5.385864 3.812645 36 H 5.942569 4.881508 2.756790 2.175434 2.211869 37 H 9.280281 9.329267 7.031060 5.733540 5.866022 38 H 11.216822 10.978822 8.584293 7.387202 7.378833 39 H 13.423969 12.994244 10.615644 9.476136 9.294980 40 H 12.359814 11.379278 9.330298 8.420082 7.827157 41 H 9.896461 8.990593 6.912638 5.949621 5.389617 42 H 4.146555 2.666689 1.086079 2.177712 2.915330 43 H 3.904357 3.175874 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639115 3.741091 4.073770 3.658351 2.644541 22 C 3.098244 4.146147 4.664308 4.598903 3.857677 23 C 4.748981 5.607435 6.339019 6.638824 6.124095 24 C 4.809773 5.543480 5.970042 6.148291 5.720238 25 C 6.041489 6.588784 6.822964 7.024723 6.759739 26 C 7.159084 7.707334 8.050817 8.348231 8.088518 27 C 8.344856 8.780635 8.989574 9.289143 9.132432 28 C 8.572194 8.888473 8.870386 9.091365 9.043697 29 C 7.673854 7.948317 7.781450 7.900432 7.884852 30 C 6.367285 6.747521 6.681165 6.777112 6.655244 31 C 9.927153 10.166434 10.062787 10.287640 10.315220 32 H 5.548458 6.176951 6.868112 6.524763 5.706289 33 H 5.513148 6.114050 6.002592 4.919980 3.920981 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394926 4.392595 3.714905 2.709139 37 H 5.579771 6.383569 7.202144 7.607317 7.135650 38 H 7.262910 7.902124 8.425114 8.775506 8.434705 39 H 9.230583 9.676661 9.956437 10.306273 10.140987 40 H 8.131062 8.300779 7.946971 7.990759 8.072780 41 H 5.774537 6.114219 5.892995 5.864621 5.764159 42 H 4.309026 5.251013 5.278468 4.281194 2.974662 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612473 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093775 4.721089 3.028426 2.508351 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950452 3.765420 2.422056 30 C 5.133133 4.137117 3.768405 2.486305 1.400057 31 C 8.829803 7.727400 6.620244 5.705448 4.229660 32 H 6.295732 7.319566 9.048613 9.454147 10.879515 33 H 5.003220 6.456378 8.792678 8.603402 9.779679 34 H 2.953775 3.063599 4.300277 4.664219 5.988472 35 H 4.922225 5.323825 6.752771 6.298444 6.962190 36 H 1.085130 2.130199 4.480236 3.913995 4.953054 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288260 4.840344 2.737469 2.738096 2.162736 39 H 8.220317 6.865147 5.070783 4.653169 3.404471 40 H 6.953861 6.157731 5.889772 4.632817 3.404746 41 H 4.484830 3.744484 4.035275 2.679132 2.147664 42 H 2.758846 4.154228 6.486017 6.219158 7.372821 43 H 3.082749 4.119792 6.095449 6.159419 7.451185 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913059 13.228274 13.598827 12.713581 11.341191 33 H 11.051025 12.175631 12.169921 11.034645 9.786549 34 H 6.961562 8.220344 8.621883 7.868476 6.543221 35 H 8.143679 8.961614 8.749861 7.670257 6.702918 36 H 6.254992 7.325196 7.327610 6.258515 4.970857 37 H 2.922595 4.252580 5.282394 5.303587 4.304206 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735863 9.783569 8.717103 7.449055 43 H 8.517902 9.746549 10.031473 9.150070 7.832222 31 32 33 34 35 31 C 0.000000 32 H 15.006342 0.000000 33 H 13.458671 4.166948 0.000000 34 H 10.008351 5.504251 6.080751 0.000000 35 H 9.851844 7.882531 6.997007 4.191179 0.000000 36 H 8.645730 6.865469 4.864486 3.963300 5.177160 37 H 6.622026 9.745327 9.771020 5.005286 7.556350 38 H 4.582951 11.781794 11.257494 6.905980 8.587794 39 H 2.675670 14.045804 13.147910 9.025646 9.915800 40 H 2.676301 13.175526 11.220870 8.449672 7.757625 41 H 4.595917 10.706328 8.914762 6.106194 5.945051 42 H 11.092390 5.195673 2.573301 4.785174 6.271877 43 H 11.396381 4.810909 3.530613 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591404 2.279746 0.000000 39 H 8.313977 4.705975 2.453818 0.000000 40 H 6.590299 6.321182 4.956552 4.303159 0.000000 41 H 4.194361 4.776273 4.296246 4.955347 2.475364 42 H 2.491823 7.491433 8.824391 10.690022 8.997267 43 H 3.227437 6.971399 8.518705 10.596887 9.608709 41 42 43 41 H 0.000000 42 H 6.657299 0.000000 43 H 7.234678 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258404 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8518346771 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8176872948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000028 0.000025 -0.000015 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2892. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2424 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2501 2428. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001299 -0.000000282 -0.000000144 2 9 -0.000000190 -0.000001645 0.000000039 3 9 -0.000001156 0.000001154 0.000000099 4 8 0.000001116 0.000000728 -0.000000197 5 1 0.000001242 0.000000787 -0.000000056 6 7 0.000000117 0.000002017 -0.000000032 7 7 0.000000808 0.000001498 -0.000000061 8 7 0.000000248 0.000001736 -0.000000002 9 7 0.000000063 -0.000000090 0.000000015 10 7 -0.000001033 -0.000001926 0.000000142 11 6 0.000000675 0.000001638 -0.000000039 12 6 -0.000000194 0.000002081 -0.000000031 13 6 0.000000310 0.000001758 -0.000000051 14 6 0.000000250 0.000000580 -0.000000019 15 6 -0.000000076 0.000000433 0.000000084 16 6 0.000000036 -0.000000504 0.000000040 17 6 -0.000000637 -0.000000988 0.000000001 18 6 -0.000001286 -0.000000863 0.000000091 19 6 -0.000001444 -0.000000181 0.000000138 20 6 -0.000001116 0.000000405 0.000000089 21 6 0.000000113 0.000000623 -0.000000099 22 6 0.000000354 0.000000052 -0.000000005 23 6 0.000001248 -0.000000732 -0.000000085 24 6 0.000000429 -0.000000622 -0.000000042 25 6 0.000000182 -0.000000887 -0.000000036 26 6 0.000000659 -0.000001259 -0.000000031 27 6 0.000000329 -0.000001477 -0.000000010 28 6 -0.000000460 -0.000001386 0.000000103 29 6 -0.000000915 -0.000001098 0.000000123 30 6 -0.000000612 -0.000000778 0.000000055 31 6 -0.000000706 -0.000001804 -0.000000076 32 1 0.000001041 0.000001453 -0.000000097 33 1 -0.000000725 0.000002387 0.000000067 34 1 0.000000594 -0.000000644 -0.000000037 35 1 -0.000001643 -0.000001365 0.000000152 36 1 -0.000000403 0.000000896 0.000000066 37 1 0.000001650 -0.000001030 -0.000000149 38 1 0.000001218 -0.000001271 -0.000000122 39 1 0.000000672 -0.000001774 -0.000000078 40 1 -0.000001479 -0.000001037 0.000000141 41 1 -0.000000931 -0.000000536 0.000000095 42 1 -0.000000312 0.000001908 0.000000023 43 1 0.000000666 0.000002045 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000886 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 0.000000028 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -3.23D-11 DEPred=-3.74D-11 R= 8.64D-01 Trust test= 8.64D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.12622898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 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0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 -0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 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D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.149455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726220 5.241578 7.313073 2 9 0 -1.081854 8.017149 3.886788 3 9 0 3.941643 9.708354 4.064327 4 8 0 3.113921 5.632919 4.849591 5 1 0 3.282502 5.418423 3.910399 6 7 0 5.207455 7.486114 0.927576 7 7 0 4.350388 6.048704 2.434544 8 7 0 4.957714 7.084154 3.062230 9 7 0 2.066870 7.504843 8.473772 10 7 0 -0.539431 9.410677 15.374411 11 6 0 4.524256 6.338770 1.157638 12 6 0 5.457653 7.928361 2.149273 13 6 0 4.960710 7.154537 4.513462 14 6 0 3.562371 6.916852 5.053817 15 6 0 2.449994 8.030569 4.955207 16 6 0 1.092095 7.559599 4.616722 17 6 0 0.152589 8.435548 4.211221 18 6 0 0.395039 9.854172 4.354198 19 6 0 1.684710 10.264431 4.333313 20 6 0 2.693041 9.394713 4.472173 21 6 0 3.118937 7.538285 6.306807 22 6 0 2.337665 6.872040 7.368983 23 6 0 1.066128 5.465788 8.879127 24 6 0 1.345588 6.720386 9.345926 25 6 0 0.942363 7.281875 10.649965 26 6 0 0.409067 6.470534 11.659436 27 6 0 0.024217 7.012893 12.874887 28 6 0 0.175061 8.386302 13.099533 29 6 0 0.713372 9.206736 12.102147 30 6 0 1.092613 8.653097 10.889411 31 6 0 -0.219994 8.952803 14.357653 32 1 0 4.145281 5.699393 0.373740 33 1 0 5.983063 8.833423 2.414296 34 1 0 0.855995 6.507960 4.712346 35 1 0 -0.443606 10.491691 4.629296 36 1 0 3.764637 8.310655 6.711802 37 1 0 0.507905 4.673856 9.356453 38 1 0 0.300586 5.402592 11.506612 39 1 0 -0.386403 6.377475 13.651109 40 1 0 0.830853 10.269898 12.278333 41 1 0 1.509859 9.282253 10.112477 42 1 0 5.360169 8.120823 4.807220 43 1 0 5.603756 6.364769 4.909707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227667 0.000000 3 F 5.951012 5.303510 0.000000 4 O 2.854402 4.920983 4.232131 0.000000 5 H 3.745862 5.079521 4.343002 0.978013 0.000000 6 N 7.611276 6.970965 4.047201 4.816577 4.108287 7 N 5.598014 5.957604 4.026947 2.744846 1.927637 8 N 5.648656 6.166585 2.987144 2.949629 2.510057 9 N 2.566249 5.587248 5.273844 4.211307 5.162875 10 N 9.354129 11.584543 12.169085 11.763940 12.726698 11 C 6.849980 6.457065 4.488027 4.014696 3.157006 12 C 6.914278 6.766979 3.022267 4.248982 3.759340 13 C 4.686060 6.135911 2.786073 2.416388 2.488807 14 C 3.358904 4.913394 2.985870 1.375245 1.905523 15 C 3.723151 3.689940 2.415294 2.490116 2.933939 16 C 3.611875 2.338421 3.611401 2.802517 3.143471 17 C 4.722208 1.343193 3.999817 4.126952 4.357739 18 C 5.639416 2.402986 3.561416 5.045464 5.311334 19 C 5.840355 3.592150 2.339940 4.874432 5.120116 20 C 5.123865 4.060812 1.350450 3.804034 4.058810 21 C 2.868291 4.871596 3.227191 2.398733 3.203645 22 C 1.742239 5.012990 4.640923 2.912959 3.868788 23 C 1.714210 6.003892 7.032087 4.523113 5.440847 24 C 2.542488 6.113613 6.600208 4.952436 5.915378 25 C 3.988996 7.097792 7.632438 6.409295 7.373632 26 C 4.704900 8.064051 8.980437 7.375081 8.331334 27 C 6.080143 9.111413 10.011878 8.709533 9.670615 28 C 6.765981 9.305417 9.877748 9.180390 10.144195 29 C 6.299489 8.492943 8.676399 8.434119 9.383841 30 C 4.982982 7.359992 7.470763 7.048872 7.997833 31 C 8.196770 10.547856 11.128460 10.608481 11.571708 32 H 7.363137 6.710919 5.452859 4.593622 3.651203 33 H 7.417552 7.262754 2.766858 4.940229 4.603648 34 H 3.020727 2.591227 4.492624 2.425441 2.778155 35 H 6.282873 2.661210 4.490347 6.025960 6.335514 36 H 3.733083 5.617414 2.999003 3.325888 4.055283 37 H 2.445813 6.604709 8.071141 5.293669 6.157294 38 H 4.432169 8.173663 9.337263 7.230756 8.160547 39 H 6.776735 9.925429 11.033273 9.501229 10.452850 40 H 7.123165 8.896705 8.801264 9.049872 9.978462 41 H 4.920419 6.861244 6.532629 6.602168 7.519123 42 H 5.270193 6.508272 2.254853 3.352176 3.524762 43 H 4.698192 6.962335 3.828427 2.595861 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618691 6.149695 0.000000 10 N 15.666579 14.235637 13.682877 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401110 12 C 1.323149 2.200119 1.340192 7.188607 14.596800 13 C 3.609627 2.432542 1.452941 4.917426 12.381516 14 C 4.478417 2.869711 2.437497 3.778671 11.382382 15 C 4.911398 3.727335 3.281421 3.578194 10.927085 16 C 5.527331 4.202521 4.193508 3.978695 11.037039 17 C 6.102083 5.145398 5.122077 4.764454 11.227047 18 C 6.364651 5.814760 5.491829 5.028444 11.068651 19 C 5.632745 5.336995 4.737337 4.990468 11.295201 20 C 4.746493 4.253764 3.529216 4.469507 11.371364 21 C 5.770681 4.327788 3.756943 2.409086 9.955448 22 C 7.078453 5.392367 5.045569 1.301664 8.877457 23 C 9.190183 7.256639 7.183303 2.307281 7.767155 24 C 9.293491 7.566187 7.257039 1.377053 6.865391 25 C 10.618737 8.979337 8.586959 2.459685 5.389610 26 C 11.799523 10.040447 9.745700 3.737186 4.831680 27 C 13.031812 11.342230 10.983292 4.876911 3.509230 28 C 13.201965 11.689299 11.194500 5.074798 2.595171 29 C 12.166690 10.801092 10.209794 4.230071 3.509818 30 C 10.841214 9.427658 8.869349 2.846573 4.832465 31 C 14.559373 13.095141 12.565313 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147454 33 H 2.151080 3.228111 2.128638 7.336139 14.520356 34 H 5.849485 4.196437 4.458585 4.075330 11.137891 35 H 7.393965 6.894886 6.575809 5.477568 10.799782 36 H 6.018211 4.873855 4.030771 2.576099 9.735289 37 H 10.051892 8.035404 8.076360 3.350222 7.729826 38 H 11.846283 9.955942 9.788978 4.091129 5.632961 39 H 13.943049 12.180173 11.882060 5.839035 3.491920 40 H 12.479735 11.274121 10.588508 4.862916 3.493084 41 H 10.062839 8.801994 8.150173 2.480887 5.648366 42 H 3.934185 3.308009 2.069213 4.966775 12.171053 43 H 4.155940 2.792358 2.085199 5.148970 12.511049 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054579 3.612703 1.517837 0.000000 15 C 4.646103 4.114575 2.695601 1.577172 0.000000 16 C 5.023487 5.028160 3.891134 2.589680 1.476576 17 C 5.729950 5.714243 4.985014 3.826620 2.448590 18 C 6.294957 5.848120 5.306481 4.375992 2.812398 19 C 5.792991 4.945943 4.520627 3.905255 2.441834 20 C 4.866034 3.897325 3.187855 2.689580 1.467407 21 C 5.470622 4.786110 2.599130 1.467242 1.586396 22 C 6.606539 6.172156 3.887694 2.619524 2.679761 23 C 8.505418 8.404802 6.089226 4.792684 4.887774 24 C 8.791907 8.376163 6.050645 4.834763 4.713248 25 C 10.189391 9.647153 7.336211 6.189876 5.938330 26 C 11.280067 10.865389 8.500015 7.333262 7.179539 27 C 12.569754 12.058155 9.710945 8.584690 8.345142 28 C 12.873102 12.166499 9.906579 8.852497 8.463564 29 C 11.938607 11.099646 8.935297 7.939731 7.448354 30 C 10.575429 9.796369 7.606614 6.570267 6.119216 31 C 14.268198 13.502952 11.268609 10.247573 9.817604 32 H 1.080240 3.137377 4.463145 4.870842 5.412782 33 H 3.151286 1.079551 2.875824 4.062027 4.425311 34 H 5.110843 5.455469 4.160084 2.758309 2.217691 35 H 7.347028 6.895364 6.352689 5.385866 3.812646 36 H 5.942566 4.881509 2.756791 2.175434 2.211868 37 H 9.280279 9.329269 7.031061 5.733540 5.866021 38 H 11.216821 10.978827 8.584300 7.387205 7.378830 39 H 13.423967 12.994248 10.615650 9.476137 9.294976 40 H 12.359809 11.379277 9.330296 8.420080 7.827158 41 H 9.896455 8.990591 6.912634 5.949620 5.389620 42 H 4.146555 2.666689 1.086079 2.177712 2.915332 43 H 3.904359 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783457 2.388957 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338814 0.000000 21 C 2.639115 3.741094 4.073774 3.658355 2.644541 22 C 3.098244 4.146152 4.664315 4.598908 3.857678 23 C 4.748980 5.607439 6.339027 6.638829 6.124095 24 C 4.809772 5.543485 5.970052 6.148297 5.720238 25 C 6.041488 6.588789 6.822974 7.024729 6.759739 26 C 7.159078 7.707332 8.050820 8.348233 8.088517 27 C 8.344850 8.780634 8.989578 9.289146 9.132430 28 C 8.572192 8.888477 8.870396 9.091371 9.043697 29 C 7.673856 7.948328 7.781467 7.900443 7.884854 30 C 6.367289 6.747533 6.681183 6.777123 6.655246 31 C 9.927151 10.166438 10.062795 10.287646 10.315220 32 H 5.548442 6.176924 6.868081 6.524737 5.706272 33 H 5.513155 6.114055 6.002596 4.919984 3.920988 34 H 1.082049 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394929 4.392600 3.714909 2.709140 37 H 5.579770 6.383572 7.202151 7.607322 7.135650 38 H 7.262902 7.902117 8.425112 8.775506 8.434702 39 H 9.230575 9.676656 9.956437 10.306273 10.140984 40 H 8.131067 8.300794 7.946992 7.990773 8.072783 41 H 5.774546 6.114238 5.893020 5.864638 5.764164 42 H 4.309027 5.251014 5.278470 4.281196 2.974664 43 H 4.676381 5.872923 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093777 4.721089 3.028425 2.508351 1.400610 27 C 7.279629 5.973848 4.409672 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492798 5.521954 4.950453 3.765420 2.422057 30 C 5.133133 4.137117 3.768406 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295728 7.319562 9.048610 9.454143 10.879510 33 H 5.003224 6.456382 8.792682 8.603406 9.779683 34 H 2.953774 3.063595 4.300272 4.664214 5.988466 35 H 4.922232 5.323836 6.752782 6.298458 6.962205 36 H 1.085130 2.130199 4.480236 3.913996 4.953055 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288263 4.840346 2.737467 2.738097 2.162736 39 H 8.220319 6.865148 5.070782 4.653169 3.404471 40 H 6.953859 6.157730 5.889773 4.632817 3.404746 41 H 4.484828 3.744483 4.035277 2.679132 2.147664 42 H 2.758846 4.154228 6.486017 6.219159 7.372822 43 H 3.082751 4.119795 6.095451 6.159423 7.451190 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913054 13.228269 13.598821 12.713574 11.341185 33 H 11.051031 12.175637 12.169926 11.034648 9.786551 34 H 6.961551 8.220333 8.621876 7.868474 6.543220 35 H 8.143687 8.961622 8.749876 7.670281 6.702943 36 H 6.254996 7.325199 7.327612 6.258514 4.970855 37 H 2.922593 4.252578 5.282395 5.303589 4.304208 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613345 9.735868 9.783572 8.717103 7.449053 43 H 8.517911 9.746559 10.031479 9.150072 7.832223 31 32 33 34 35 31 C 0.000000 32 H 15.006336 0.000000 33 H 13.458675 4.166948 0.000000 34 H 10.008344 5.504242 6.080760 0.000000 35 H 9.851859 7.882497 6.997011 4.191179 0.000000 36 H 8.645732 6.865465 4.864489 3.963298 5.177168 37 H 6.622026 9.745325 9.771023 5.005280 7.556362 38 H 4.582951 11.781791 11.257502 6.905966 8.587796 39 H 2.675670 14.045799 13.147918 9.025633 9.915804 40 H 2.676301 13.175518 11.220872 8.449672 7.757655 41 H 4.595917 10.706321 8.914762 6.106198 5.945085 42 H 11.092393 5.195673 2.573302 4.785176 6.271880 43 H 11.396388 4.810911 3.530609 4.754018 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591410 2.279741 0.000000 39 H 8.313982 4.705972 2.453817 0.000000 40 H 6.590296 6.321184 4.956552 4.303159 0.000000 41 H 4.194356 4.776276 4.296246 4.955347 2.475364 42 H 2.491824 7.491433 8.824398 10.690029 8.997264 43 H 3.227441 6.971401 8.518717 10.596899 9.608709 41 42 43 41 H 0.000000 42 H 6.657293 0.000000 43 H 7.234675 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258408 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8521212602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8179738711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000018 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3332 362. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1799 1307. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001313 -0.000000321 -0.000000108 2 9 -0.000000214 -0.000001673 0.000000045 3 9 -0.000001214 0.000001146 0.000000085 4 8 0.000001155 0.000000727 -0.000000090 5 1 0.000001210 0.000000738 -0.000000132 6 7 0.000000034 0.000002056 -0.000000047 7 7 0.000000949 0.000001438 -0.000000110 8 7 0.000000265 0.000001811 -0.000000012 9 7 -0.000000018 -0.000000121 -0.000000007 10 7 -0.000000987 -0.000001982 0.000000052 11 6 0.000000692 0.000001564 -0.000000015 12 6 -0.000000235 0.000002091 0.000000015 13 6 0.000000208 0.000001749 -0.000000013 14 6 0.000000167 0.000000643 -0.000000048 15 6 -0.000000127 0.000000451 0.000000045 16 6 -0.000000054 -0.000000456 -0.000000024 17 6 -0.000000495 -0.000001070 0.000000003 18 6 -0.000001218 -0.000000756 0.000000138 19 6 -0.000001546 -0.000000234 0.000000146 20 6 -0.000001073 0.000000473 0.000000093 21 6 0.000000173 0.000000589 -0.000000021 22 6 0.000000367 0.000000082 -0.000000048 23 6 0.000001218 -0.000000660 -0.000000155 24 6 0.000000503 -0.000000602 0.000000015 25 6 0.000000175 -0.000000850 -0.000000014 26 6 0.000000672 -0.000001204 -0.000000132 27 6 0.000000353 -0.000001585 -0.000000001 28 6 -0.000000409 -0.000001514 -0.000000060 29 6 -0.000000900 -0.000000998 -0.000000015 30 6 -0.000000607 -0.000000907 0.000000026 31 6 -0.000000840 -0.000001604 0.000000329 32 1 0.000001083 0.000001440 -0.000000101 33 1 -0.000000718 0.000002392 0.000000076 34 1 0.000000610 -0.000000648 -0.000000084 35 1 -0.000001625 -0.000001356 0.000000199 36 1 -0.000000392 0.000000889 0.000000061 37 1 0.000001640 -0.000001057 -0.000000149 38 1 0.000001283 -0.000001285 -0.000000079 39 1 0.000000734 -0.000001784 -0.000000020 40 1 -0.000001544 -0.000001009 0.000000141 41 1 -0.000000994 -0.000000523 0.000000072 42 1 -0.000000311 0.000001891 0.000000017 43 1 0.000000717 0.000002029 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000060 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 2.00D-11 DEPred=-3.15D-12 R=-6.35D+00 Trust test=-6.35D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-9.39597180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59883 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 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2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.23587 D60 -2.57319 0.00000 0.00000 0.00000 0.00000 -2.57319 D61 2.28093 0.00000 0.00000 -0.00000 -0.00000 2.28092 D62 -0.05639 0.00000 0.00000 -0.00000 -0.00000 -0.05640 D63 3.12898 0.00000 0.00000 0.00000 0.00000 3.12899 D64 -0.20703 -0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D66 2.91803 -0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.84899 0.00000 0.00000 0.00000 0.00000 -2.84899 D68 0.46128 0.00000 0.00000 0.00000 0.00000 0.46128 D69 0.48345 0.00000 0.00000 0.00000 0.00000 0.48346 D70 -2.48946 0.00000 0.00000 0.00000 0.00000 -2.48946 D71 -0.25035 -0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71138 -0.00000 0.00000 -0.00001 -0.00001 2.71138 D73 2.79354 0.00000 0.00000 -0.00000 -0.00000 2.79354 D74 -0.24760 -0.00000 0.00000 -0.00000 -0.00000 -0.24760 D75 -0.05205 0.00000 0.00000 0.00005 0.00005 -0.05200 D76 3.07271 -0.00000 0.00000 0.00005 0.00005 3.07276 D77 1.28435 0.00000 0.00000 0.00005 0.00005 1.28440 D78 -1.87407 0.00000 0.00000 0.00004 0.00004 -1.87403 D79 -2.66981 0.00000 0.00000 0.00005 0.00005 -2.66976 D80 0.45495 0.00000 0.00000 0.00004 0.00004 0.45500 D81 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D82 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D83 -3.12199 0.00000 0.00000 0.00001 0.00001 -3.12198 D84 0.00948 0.00000 0.00000 0.00001 0.00001 0.00948 D85 -2.95254 0.00000 0.00000 0.00009 0.00009 -2.95245 D86 0.18965 0.00000 0.00000 0.00009 0.00009 0.18974 D87 0.19960 0.00000 0.00000 0.00010 0.00010 0.19970 D88 -2.94139 0.00000 0.00000 0.00009 0.00009 -2.94130 D89 -3.13201 -0.00000 0.00000 0.00000 0.00000 -3.13201 D90 0.02180 0.00000 0.00000 0.00001 0.00001 0.02181 D91 0.00898 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00001 0.00001 -3.12038 D93 3.13401 0.00000 0.00000 -0.00000 -0.00000 3.13401 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 0.00000 -0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00001 -0.00001 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-6.724523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726257 5.241555 7.313081 2 9 0 -1.081856 8.017255 3.886883 3 9 0 3.941681 9.708346 4.064324 4 8 0 3.113892 5.632917 4.849565 5 1 0 3.282476 5.418420 3.910373 6 7 0 5.207435 7.486089 0.927555 7 7 0 4.350383 6.048672 2.434525 8 7 0 4.957706 7.084124 3.062209 9 7 0 2.066874 7.504835 8.473762 10 7 0 -0.539503 9.410687 15.374369 11 6 0 4.524244 6.338739 1.157618 12 6 0 5.457635 7.928336 2.149251 13 6 0 4.960709 7.154504 4.513442 14 6 0 3.562370 6.916837 5.053804 15 6 0 2.450018 8.030582 4.955224 16 6 0 1.092101 7.559646 4.616759 17 6 0 0.152604 8.435622 4.211295 18 6 0 0.395088 9.854239 4.354292 19 6 0 1.684768 10.264468 4.333381 20 6 0 2.693084 9.394727 4.472203 21 6 0 3.118966 7.538263 6.306808 22 6 0 2.337685 6.872025 7.368981 23 6 0 1.066155 5.465771 8.879130 24 6 0 1.345598 6.720376 9.345920 25 6 0 0.942357 7.281870 10.649951 26 6 0 0.409169 6.470511 11.659464 27 6 0 0.024301 7.012874 12.874908 28 6 0 0.175020 8.386306 13.099503 29 6 0 0.713223 9.206758 12.102073 30 6 0 1.092484 8.653115 10.889346 31 6 0 -0.220052 8.952810 14.357616 32 1 0 4.145271 5.699361 0.373722 33 1 0 5.983041 8.833401 2.414274 34 1 0 0.855982 6.508010 4.712370 35 1 0 -0.443536 10.491771 4.629426 36 1 0 3.764691 8.310611 6.711807 37 1 0 0.507933 4.673840 9.356460 38 1 0 0.300793 5.402553 11.506679 39 1 0 -0.386232 6.377443 13.651165 40 1 0 0.830606 10.269937 12.278221 41 1 0 1.509648 9.282284 10.112378 42 1 0 5.360182 8.120783 4.807200 43 1 0 5.603747 6.364726 4.909680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227699 0.000000 3 F 5.951029 5.303508 0.000000 4 O 2.854402 4.920988 4.232134 0.000000 5 H 3.745867 5.079556 4.343007 0.978013 0.000000 6 N 7.611273 6.971007 4.047207 4.816568 4.108275 7 N 5.598017 5.957675 4.026972 2.744846 1.927634 8 N 5.648649 6.166614 2.987153 2.949626 2.510050 9 N 2.566249 5.587176 5.273851 4.211310 5.162880 10 N 9.354127 11.584392 12.169089 11.763943 12.726701 11 C 6.849983 6.457141 4.488047 4.014691 3.156998 12 C 6.914270 6.766995 3.022261 4.248973 3.759328 13 C 4.686047 6.135919 2.786079 2.416389 2.488803 14 C 3.358901 4.913396 2.985878 1.375244 1.905525 15 C 3.723170 3.689941 2.415295 2.490118 2.933954 16 C 3.611904 2.338421 3.611399 2.802521 3.143497 17 C 4.722237 1.343193 3.999816 4.126957 4.357770 18 C 5.639441 2.402987 3.561416 5.045468 5.311361 19 C 5.840376 3.592149 2.339940 4.874434 5.120135 20 C 5.123884 4.060813 1.350450 3.804037 4.058824 21 C 2.868291 4.871589 3.227205 2.398735 3.203649 22 C 1.742240 5.012965 4.640935 2.912962 3.868793 23 C 1.714210 6.003878 7.032101 4.523114 5.440851 24 C 2.542488 6.113551 6.600216 4.952438 5.915382 25 C 3.988995 7.097698 7.632444 6.409297 7.373636 26 C 4.704901 8.064030 8.980443 7.375081 8.331338 27 C 6.080142 9.111363 10.011883 8.709534 9.670618 28 C 6.765979 9.305283 9.877751 9.180392 10.144197 29 C 6.299486 8.492737 8.676401 8.434123 9.383843 30 C 4.982979 7.359793 7.470767 7.048876 7.997836 31 C 8.196768 10.547711 11.128464 10.608483 11.571711 32 H 7.363146 6.711020 5.452885 4.593618 3.651198 33 H 7.417539 7.262744 2.766830 4.940218 4.603635 34 H 3.020760 2.591228 4.492621 2.425442 2.778178 35 H 6.282896 2.661213 4.490347 6.025962 6.335542 36 H 3.733075 5.617408 2.999025 3.325888 4.055284 37 H 2.445814 6.604704 8.071157 5.293671 6.157300 38 H 4.432170 8.173719 9.337268 7.230752 8.160548 39 H 6.776736 9.925425 11.033279 9.501229 10.452854 40 H 7.123162 8.896440 8.801265 9.049878 9.978465 41 H 4.920414 6.860975 6.532631 6.602173 7.519124 42 H 5.270181 6.508269 2.254854 3.352177 3.524759 43 H 4.698167 6.962345 3.828431 2.595869 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618702 6.149700 0.000000 10 N 15.666583 14.235649 13.682890 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805409 15.401117 12 C 1.323149 2.200119 1.340192 7.188606 14.596807 13 C 3.609627 2.432541 1.452941 4.917433 12.381536 14 C 4.478417 2.869721 2.437498 3.778672 11.382386 15 C 4.911409 3.727369 3.281431 3.578173 10.927054 16 C 5.527352 4.202571 4.193525 3.978650 11.036967 17 C 6.102121 5.145464 5.122104 4.764391 11.226931 18 C 6.364695 5.814827 5.491858 5.028380 11.068527 19 C 5.632781 5.337050 4.737361 4.990424 11.295120 20 C 4.746513 4.253806 3.529233 4.469487 11.371328 21 C 5.770684 4.327800 3.756944 2.409088 9.955452 22 C 7.078454 5.392377 5.045571 1.301664 8.877457 23 C 9.190181 7.256643 7.183300 2.307281 7.767151 24 C 9.293490 7.566195 7.257042 1.377053 6.865390 25 C 10.618737 8.979346 8.586964 2.459685 5.389610 26 C 11.799518 10.040449 9.745691 3.737179 4.831680 27 C 13.031809 11.342234 10.983287 4.876906 3.509229 28 C 13.201966 11.689310 11.194509 5.074799 2.595171 29 C 12.166696 10.801109 10.209816 4.230078 3.509819 30 C 10.841220 9.427674 8.869371 2.846582 4.832466 31 C 14.559376 13.095152 12.565325 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555123 16.147460 33 H 2.151080 3.228111 2.128638 7.336133 14.520362 34 H 5.849496 4.196476 4.458596 4.075291 11.137825 35 H 7.394014 6.894954 6.575838 5.477488 10.799619 36 H 6.018216 4.873864 4.030772 2.576110 9.735308 37 H 10.051890 8.035407 8.076357 3.350222 7.729817 38 H 11.846271 9.955935 9.788953 4.091115 5.632962 39 H 13.943043 12.180174 11.882047 5.839027 3.491918 40 H 12.479746 11.274142 10.588542 4.862927 3.493085 41 H 10.062849 8.802015 8.150208 2.480905 5.648367 42 H 3.934186 3.308010 2.069213 4.966784 12.171080 43 H 4.155941 2.792348 2.085198 5.148980 12.511079 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054585 3.612698 1.517837 0.000000 15 C 4.646133 4.114572 2.695599 1.577172 0.000000 16 C 5.023533 5.028163 3.891137 2.589680 1.476577 17 C 5.730017 5.714256 4.985021 3.826621 2.448591 18 C 6.295029 5.848136 5.306486 4.375993 2.812398 19 C 5.793051 4.945955 4.520629 3.905257 2.441832 20 C 4.866075 3.897327 3.187856 2.689583 1.467407 21 C 5.470633 4.786107 2.599126 1.467242 1.586395 22 C 6.606547 6.172153 3.887693 2.619524 2.679757 23 C 8.505422 8.404796 6.089220 4.792682 4.887778 24 C 8.791912 8.376160 6.050648 4.834763 4.713236 25 C 10.189396 9.647153 7.336220 6.189877 5.938310 26 C 11.280069 10.865377 8.499999 7.333255 7.179534 27 C 12.569758 12.058147 9.710937 8.584685 8.345131 28 C 12.873107 12.166503 9.906594 8.852500 8.463536 29 C 11.938614 11.099662 8.935335 7.939741 7.448309 30 C 10.575436 9.796383 7.606652 6.570278 6.119171 31 C 14.268204 13.502958 11.268627 10.247577 9.817574 32 H 1.080240 3.137377 4.463145 4.870851 5.412821 33 H 3.151287 1.079551 2.875824 4.062017 4.425291 34 H 5.110876 5.455466 4.160085 2.758305 2.217691 35 H 7.347106 6.895382 6.352690 5.385864 3.812644 36 H 5.942576 4.881508 2.756783 2.175435 2.211870 37 H 9.280283 9.329263 7.031055 5.733539 5.866028 38 H 11.216820 10.978801 8.584260 7.387188 7.378840 39 H 13.423970 12.994232 10.615629 9.476129 9.294975 40 H 12.359817 11.379303 9.330353 8.420096 7.827100 41 H 9.896463 8.990616 6.912696 5.949637 5.389554 42 H 4.146555 2.666689 1.086079 2.177712 2.915322 43 H 3.904353 3.175877 1.092818 2.119627 3.566953 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446278 0.000000 19 C 2.783454 2.388955 1.353514 0.000000 20 C 2.439583 2.728001 2.346452 1.338813 0.000000 21 C 2.639111 3.741087 4.073766 3.658351 2.644544 22 C 3.098230 4.146130 4.664293 4.598895 3.857676 23 C 4.748978 5.607430 6.339017 6.638826 6.124100 24 C 4.809739 5.543435 5.970001 6.148265 5.720226 25 C 6.041439 6.588713 6.822895 7.024679 6.759718 26 C 7.159071 7.707315 8.050797 8.348218 8.088512 27 C 8.344829 8.780595 8.989534 9.289116 9.132419 28 C 8.572126 8.888373 8.870285 9.091299 9.043664 29 C 7.673751 7.948165 7.781295 7.900331 7.884802 30 C 6.367183 6.747373 6.681017 6.777015 6.655196 31 C 9.927081 10.166326 10.062676 10.287569 10.315185 32 H 5.548502 6.177012 6.868174 6.524812 5.706323 33 H 5.513138 6.114042 6.002583 4.919967 3.920966 34 H 1.082050 2.112228 3.396747 3.865422 3.430125 35 H 3.309939 2.181276 1.088777 2.160784 3.326651 36 H 3.477918 4.394925 4.392595 3.714909 2.709147 37 H 5.579775 6.383571 7.202149 7.607324 7.135659 38 H 7.262934 7.902158 8.425143 8.775524 8.434712 39 H 9.230577 9.676651 9.956425 10.306265 10.140983 40 H 8.130932 8.300584 7.946769 7.990626 8.072716 41 H 5.774396 6.114016 5.892786 5.864483 5.764091 42 H 4.309021 5.251009 5.278462 4.281187 2.974655 43 H 4.676386 5.872930 6.294067 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093768 4.721083 3.028430 2.508350 1.400610 27 C 7.279623 5.973844 4.409674 3.779568 2.421903 28 C 7.451624 6.309441 5.209146 4.270242 2.794439 29 C 6.492809 5.521958 4.950446 3.765419 2.422056 30 C 5.133145 4.137122 3.768398 2.486305 1.400057 31 C 8.829807 7.727400 6.620241 5.705447 4.229659 32 H 6.295743 7.319574 9.048618 9.454151 10.879516 33 H 5.003212 6.456372 8.792671 8.603398 9.779679 34 H 2.953769 3.063582 4.300271 4.664184 5.988422 35 H 4.922219 5.323806 6.752765 6.298392 6.962104 36 H 1.085130 2.130201 4.480234 3.914001 4.953065 37 H 4.931814 3.482826 1.080097 2.211358 2.943411 38 H 6.288244 4.840333 2.737479 2.738094 2.162735 39 H 8.220309 6.865141 5.070788 4.653168 3.404471 40 H 6.953877 6.157738 5.889764 4.632817 3.404746 41 H 4.484849 3.744492 4.035265 2.679131 2.147664 42 H 2.758841 4.154228 6.486013 6.219164 7.372835 43 H 3.082741 4.119790 6.095440 6.159426 7.451202 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913064 13.228278 13.598826 12.713576 11.341187 33 H 11.051010 12.175621 12.169927 11.034665 9.786567 34 H 6.961549 8.220317 8.621816 7.868376 6.543122 35 H 8.143652 8.961560 8.749731 7.670059 6.702732 36 H 6.254982 7.325192 7.327628 6.258554 4.970898 37 H 2.922603 4.252582 5.282387 5.303573 4.304192 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871439 3.392185 2.144501 1.083309 42 H 8.613329 9.735861 9.783593 8.717152 7.449102 43 H 8.517887 9.746545 10.031503 9.150130 7.832280 31 32 33 34 35 31 C 0.000000 32 H 15.006341 0.000000 33 H 13.458679 4.166948 0.000000 34 H 10.008281 5.504289 6.080741 0.000000 35 H 9.851702 7.882598 6.996998 4.191179 0.000000 36 H 8.645750 6.865478 4.864481 3.963295 5.177156 37 H 6.622017 9.745332 9.771013 5.005287 7.556353 38 H 4.582952 11.781801 11.257464 6.906006 8.587828 39 H 2.675669 14.045811 13.147892 9.025641 9.915783 40 H 2.676301 13.175518 11.220904 8.449547 7.757366 41 H 4.595918 10.706319 8.914794 6.106060 5.944792 42 H 11.092418 5.195674 2.573300 4.785169 6.271869 43 H 11.396416 4.810902 3.530620 4.754022 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591372 2.279775 0.000000 39 H 8.313963 4.705984 2.453820 0.000000 40 H 6.590355 6.321164 4.956552 4.303159 0.000000 41 H 4.194431 4.776254 4.296245 4.955347 2.475365 42 H 2.491818 7.491428 8.824353 10.690005 8.997337 43 H 3.227422 6.971388 8.518655 10.596865 9.608795 41 42 43 41 H 0.000000 42 H 6.657373 0.000000 43 H 7.234767 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258415 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8523961289 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8182487333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000064 0.000056 -0.000035 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1868 1799. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2056 652. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001397 -0.000000119 -0.000000145 2 9 -0.000000312 -0.000001695 -0.000000021 3 9 -0.000001395 0.000001031 0.000000220 4 8 0.000000920 0.000000424 -0.000000050 5 1 0.000001224 0.000000894 -0.000000080 6 7 -0.000000056 0.000001876 0.000000012 7 7 0.000000916 0.000001439 0.000000002 8 7 0.000000063 0.000001732 -0.000000139 9 7 0.000000149 -0.000000134 0.000000105 10 7 -0.000001031 -0.000001934 0.000000101 11 6 0.000000700 0.000001798 -0.000000244 12 6 0.000000046 0.000002062 0.000000180 13 6 0.000000236 0.000001555 0.000000006 14 6 0.000000959 0.000001564 -0.000000084 15 6 -0.000000424 -0.000000155 -0.000000049 16 6 0.000000128 -0.000000569 0.000000004 17 6 -0.000000506 -0.000000712 0.000000122 18 6 -0.000001337 -0.000001112 0.000000068 19 6 -0.000001335 -0.000000216 0.000000225 20 6 -0.000000756 0.000000653 -0.000000056 21 6 -0.000000435 0.000000469 0.000000097 22 6 0.000000550 -0.000000049 -0.000000123 23 6 0.000001132 -0.000000710 0.000000011 24 6 0.000000456 -0.000000631 -0.000000096 25 6 0.000000208 -0.000000880 -0.000000036 26 6 0.000000623 -0.000001206 0.000000063 27 6 0.000000341 -0.000001486 -0.000000114 28 6 -0.000000468 -0.000001339 0.000000149 29 6 -0.000000911 -0.000001219 0.000000157 30 6 -0.000000598 -0.000000703 0.000000079 31 6 -0.000000691 -0.000001819 -0.000000126 32 1 0.000001004 0.000001458 -0.000000109 33 1 -0.000000715 0.000002407 -0.000000000 34 1 0.000000569 -0.000000640 -0.000000003 35 1 -0.000001677 -0.000001301 0.000000115 36 1 -0.000000437 0.000000977 -0.000000047 37 1 0.000001651 -0.000001076 -0.000000164 38 1 0.000001190 -0.000001306 -0.000000141 39 1 0.000000662 -0.000001779 -0.000000081 40 1 -0.000001481 -0.000001014 0.000000132 41 1 -0.000000923 -0.000000532 0.000000116 42 1 -0.000000281 0.000001948 0.000000030 43 1 0.000000645 0.000002049 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000073 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 5.46D-12 DEPred=-6.72D-11 R=-8.12D-02 Trust test=-8.12D-02 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-8.73008513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56510 0.43490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59883 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79033 0.00000 -0.00000 0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 0.00000 2.52999 R32 2.79174 -0.00000 -0.00000 -0.00000 -0.00000 2.79174 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 0.00000 2.58417 R35 2.04109 0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 -0.00000 0.00000 2.64572 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 -0.00000 0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 -0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 -0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 -0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 -0.00000 0.00000 1.79424 A4 1.79370 0.00000 -0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 -0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 -0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 0.00000 1.94935 A9 2.00031 -0.00000 -0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 -0.00000 0.00000 2.15897 A11 2.12390 0.00000 -0.00000 0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 -0.00000 0.00000 -0.00000 1.92613 A13 2.21294 -0.00000 -0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 -0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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 0.000033 0.000004 NO Predicted change in Energy=-3.498576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726246 5.241564 7.313080 2 9 0 -1.081855 8.017210 3.886846 3 9 0 3.941666 9.708348 4.064326 4 8 0 3.113905 5.632918 4.849577 5 1 0 3.282485 5.418422 3.910385 6 7 0 5.207442 7.486100 0.927562 7 7 0 4.350379 6.048688 2.434531 8 7 0 4.957708 7.084137 3.062217 9 7 0 2.066875 7.504838 8.473767 10 7 0 -0.539480 9.410684 15.374384 11 6 0 4.524243 6.338755 1.157625 12 6 0 5.457644 7.928345 2.149259 13 6 0 4.960710 7.154517 4.513449 14 6 0 3.562372 6.916843 5.053810 15 6 0 2.450009 8.030576 4.955218 16 6 0 1.092099 7.559626 4.616746 17 6 0 0.152599 8.435591 4.211266 18 6 0 0.395069 9.854210 4.354254 19 6 0 1.684745 10.264451 4.333353 20 6 0 2.693067 9.394721 4.472191 21 6 0 3.118956 7.538272 6.306809 22 6 0 2.337680 6.872031 7.368983 23 6 0 1.066148 5.465777 8.879130 24 6 0 1.345597 6.720379 9.345924 25 6 0 0.942361 7.281872 10.649957 26 6 0 0.409127 6.470521 11.659452 27 6 0 0.024264 7.012882 12.874898 28 6 0 0.175034 8.386305 13.099514 29 6 0 0.713284 9.206749 12.102103 30 6 0 1.092538 8.653108 10.889373 31 6 0 -0.220033 8.952808 14.357629 32 1 0 4.145265 5.699380 0.373728 33 1 0 5.983055 8.833407 2.414282 34 1 0 0.855988 6.507989 4.712363 35 1 0 -0.443564 10.491738 4.629373 36 1 0 3.764671 8.310629 6.711805 37 1 0 0.507926 4.673845 9.356458 38 1 0 0.300708 5.402569 11.506651 39 1 0 -0.386306 6.377457 13.651140 40 1 0 0.830706 10.269921 12.278267 41 1 0 1.509737 9.282271 10.112420 42 1 0 5.360178 8.120798 4.807207 43 1 0 5.603751 6.364742 4.909689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227687 0.000000 3 F 5.951021 5.303509 0.000000 4 O 2.854401 4.920986 4.232132 0.000000 5 H 3.745864 5.079539 4.343004 0.978013 0.000000 6 N 7.611274 6.970989 4.047203 4.816573 4.108282 7 N 5.598014 5.957639 4.026957 2.744846 1.927635 8 N 5.648651 6.166600 2.987147 2.949628 2.510053 9 N 2.566249 5.587206 5.273848 4.211308 5.162877 10 N 9.354127 11.584449 12.169087 11.763941 12.726698 11 C 6.849981 6.457104 4.488035 4.014694 3.157002 12 C 6.914273 6.766990 3.022265 4.248978 3.759334 13 C 4.686052 6.135916 2.786075 2.416389 2.488805 14 C 3.358902 4.913395 2.985874 1.375245 1.905524 15 C 3.723162 3.689941 2.415295 2.490117 2.933946 16 C 3.611893 2.338421 3.611400 2.802520 3.143484 17 C 4.722226 1.343193 3.999817 4.126955 4.357755 18 C 5.639432 2.402986 3.561416 5.045466 5.311347 19 C 5.840368 3.592150 2.339940 4.874432 5.120125 20 C 5.123876 4.060813 1.350450 3.804036 4.058816 21 C 2.868291 4.871592 3.227199 2.398734 3.203647 22 C 1.742240 5.012976 4.640930 2.912960 3.868790 23 C 1.714210 6.003884 7.032095 4.523113 5.440848 24 C 2.542488 6.113576 6.600213 4.952436 5.915379 25 C 3.988996 7.097735 7.632442 6.409296 7.373633 26 C 4.704900 8.064036 8.980440 7.375080 8.331335 27 C 6.080142 9.111380 10.011881 8.709533 9.670616 28 C 6.765980 9.305334 9.877750 9.180391 10.144195 29 C 6.299487 8.492819 8.676400 8.434121 9.383841 30 C 4.982980 7.359873 7.470765 7.048873 7.997834 31 C 8.196769 10.547766 11.128463 10.608482 11.571709 32 H 7.363142 6.710970 5.452870 4.593620 3.651201 33 H 7.417546 7.262753 2.766846 4.940224 4.603642 34 H 3.020746 2.591228 4.492623 2.425442 2.778167 35 H 6.282888 2.661212 4.490347 6.025961 6.335528 36 H 3.733078 5.617410 2.999015 3.325888 4.055283 37 H 2.445814 6.604706 8.071150 5.293669 6.157296 38 H 4.432169 8.173693 9.337266 7.230753 8.160547 39 H 6.776735 9.925422 11.033277 9.501228 10.452851 40 H 7.123163 8.896546 8.801265 9.049875 9.978463 41 H 4.920416 6.861085 6.532631 6.602170 7.519123 42 H 5.270185 6.508271 2.254854 3.352177 3.524760 43 H 4.698177 6.962340 3.828429 2.595865 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618696 6.149698 0.000000 10 N 15.666581 14.235643 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805405 15.401113 12 C 1.323149 2.200119 1.340192 7.188608 14.596807 13 C 3.609627 2.432542 1.452941 4.917431 12.381530 14 C 4.478418 2.869716 2.437497 3.778672 11.382385 15 C 4.911404 3.727351 3.281425 3.578181 10.927066 16 C 5.527343 4.202545 4.193517 3.978668 11.036994 17 C 6.102105 5.145430 5.122091 4.764417 11.226975 18 C 6.364675 5.814793 5.491843 5.028407 11.068575 19 C 5.632764 5.337020 4.737349 4.990443 11.295152 20 C 4.746504 4.253783 3.529224 4.469495 11.371342 21 C 5.770683 4.327794 3.756944 2.409087 9.955451 22 C 7.078454 5.392371 5.045570 1.301664 8.877457 23 C 9.190182 7.256640 7.183301 2.307281 7.767152 24 C 9.293491 7.566190 7.257041 1.377053 6.865391 25 C 10.618737 8.979341 8.586962 2.459685 5.389610 26 C 11.799520 10.040447 9.745695 3.737182 4.831680 27 C 13.031811 11.342231 10.983290 4.876908 3.509229 28 C 13.201966 11.689304 11.194506 5.074799 2.595171 29 C 12.166694 10.801100 10.209808 4.230075 3.509819 30 C 10.841218 9.427666 8.869362 2.846578 4.832466 31 C 14.559375 13.095146 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555117 16.147454 33 H 2.151080 3.228111 2.128638 7.336138 14.520363 34 H 5.849493 4.196456 4.458591 4.075306 11.137848 35 H 7.393992 6.894919 6.575824 5.477521 10.799682 36 H 6.018214 4.873859 4.030771 2.576106 9.735302 37 H 10.051891 8.035404 8.076357 3.350222 7.729821 38 H 11.846276 9.955937 9.788963 4.091121 5.632962 39 H 13.943046 12.180172 11.882053 5.839030 3.491919 40 H 12.479742 11.274131 10.588529 4.862922 3.493084 41 H 10.062845 8.802004 8.150194 2.480898 5.648367 42 H 3.934185 3.308010 2.069213 4.966781 12.171072 43 H 4.155940 2.792353 2.085199 5.148977 12.511071 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054582 3.612701 1.517837 0.000000 15 C 4.646118 4.114575 2.695600 1.577172 0.000000 16 C 5.023510 5.028164 3.891135 2.589680 1.476576 17 C 5.729984 5.714253 4.985018 3.826621 2.448591 18 C 6.294993 5.848131 5.306484 4.375993 2.812398 19 C 5.793020 4.945951 4.520628 3.905256 2.441833 20 C 4.866053 3.897327 3.187855 2.689581 1.467407 21 C 5.470628 4.786109 2.599128 1.467242 1.586395 22 C 6.606543 6.172155 3.887694 2.619524 2.679759 23 C 8.505419 8.404799 6.089223 4.792682 4.887776 24 C 8.791909 8.376163 6.050647 4.834763 4.713241 25 C 10.189393 9.647154 7.336217 6.189877 5.938318 26 C 11.280067 10.865383 8.500007 7.333258 7.179535 27 C 12.569755 12.058152 9.710942 8.584687 8.345135 28 C 12.873104 12.166503 9.906590 8.852499 8.463547 29 C 11.938610 11.099657 8.935321 7.939737 7.448327 30 C 10.575431 9.796379 7.606638 6.570274 6.119189 31 C 14.268200 13.502957 11.268622 10.247575 9.817585 32 H 1.080240 3.137377 4.463145 4.870846 5.412801 33 H 3.151286 1.079551 2.875824 4.062023 4.425303 34 H 5.110861 5.455470 4.160085 2.758307 2.217691 35 H 7.347067 6.895376 6.352689 5.385865 3.812645 36 H 5.942571 4.881509 2.756787 2.175434 2.211869 37 H 9.280280 9.329266 7.031057 5.733539 5.866025 38 H 11.216820 10.978813 8.584278 7.387195 7.378835 39 H 13.423968 12.994240 10.615640 9.476133 9.294975 40 H 12.359812 11.379294 9.330331 8.420090 7.827123 41 H 9.896458 8.990608 6.912672 5.949630 5.389581 42 H 4.146555 2.666689 1.086079 2.177712 2.915327 43 H 3.904356 3.175874 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741090 4.073770 3.658352 2.644543 22 C 3.098236 4.146140 4.664303 4.598901 3.857677 23 C 4.748978 5.607434 6.339022 6.638827 6.124098 24 C 4.809752 5.543456 5.970022 6.148279 5.720232 25 C 6.041457 6.588743 6.822927 7.024700 6.759727 26 C 7.159072 7.707320 8.050806 8.348224 8.088514 27 C 8.344835 8.780608 8.989550 9.289127 9.132423 28 C 8.572150 8.888413 8.870329 9.091328 9.043678 29 C 7.673792 7.948230 7.781364 7.900376 7.884823 30 C 6.367225 6.747437 6.681085 6.777060 6.655217 31 C 9.927107 10.166368 10.062723 10.287599 10.315199 32 H 5.548472 6.176968 6.868127 6.524773 5.706296 33 H 5.513150 6.114052 6.002593 4.919979 3.920980 34 H 1.082050 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394926 4.392597 3.714908 2.709144 37 H 5.579772 6.383572 7.202150 7.607323 7.135655 38 H 7.262919 7.902139 8.425129 8.775515 8.434708 39 H 9.230573 9.676650 9.956428 10.306267 10.140983 40 H 8.130986 8.300668 7.946859 7.990686 8.072744 41 H 5.774457 6.114107 5.892883 5.864547 5.764122 42 H 4.309024 5.251012 5.278465 4.281191 2.974659 43 H 4.676384 5.872927 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705447 4.229659 32 H 6.295735 7.319567 9.048613 9.454146 10.879511 33 H 5.003219 6.456378 8.792677 8.603404 9.779683 34 H 2.953771 3.063587 4.300270 4.664194 5.988437 35 H 4.922225 5.323820 6.752773 6.298420 6.962145 36 H 1.085130 2.130200 4.480236 3.914000 4.953062 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288252 4.840338 2.737474 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953870 6.157735 5.889768 4.632817 3.404746 41 H 4.484841 3.744488 4.035270 2.679132 2.147664 42 H 2.758844 4.154228 6.486015 6.219162 7.372831 43 H 3.082746 4.119793 6.095445 6.159426 7.451199 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913058 13.228272 13.598821 12.713572 11.341183 33 H 11.051021 12.175631 12.169930 11.034662 9.786564 34 H 6.961547 8.220320 8.621837 7.868414 6.543160 35 H 8.143665 8.961584 8.749789 7.670149 6.702818 36 H 6.254989 7.325196 7.327622 6.258539 4.970881 37 H 2.922599 4.252580 5.282390 5.303580 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735866 9.783587 8.717134 7.449084 43 H 8.517900 9.746554 10.031497 9.150109 7.832259 31 32 33 34 35 31 C 0.000000 32 H 15.006336 0.000000 33 H 13.458681 4.166948 0.000000 34 H 10.008303 5.504266 6.080753 0.000000 35 H 9.851763 7.882547 6.997008 4.191179 0.000000 36 H 8.645744 6.865471 4.864487 3.963296 5.177161 37 H 6.622021 9.745327 9.771019 5.005282 7.556358 38 H 4.582951 11.781795 11.257482 6.905986 8.587813 39 H 2.675669 14.045804 13.147906 9.025634 9.915789 40 H 2.676301 13.175515 11.220894 8.449596 7.757483 41 H 4.595917 10.706317 8.914784 6.106115 5.944913 42 H 11.092410 5.195673 2.573301 4.785173 6.271874 43 H 11.396409 4.810907 3.530613 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591389 2.279760 0.000000 39 H 8.313972 4.705979 2.453819 0.000000 40 H 6.590331 6.321172 4.956552 4.303159 0.000000 41 H 4.194400 4.776263 4.296245 4.955347 2.475364 42 H 2.491821 7.491430 8.824373 10.690017 8.997310 43 H 3.227432 6.971394 8.518683 10.596883 9.608763 41 42 43 41 H 0.000000 42 H 6.657342 0.000000 43 H 7.234731 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258414 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8524442994 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8182969027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000032 -0.000026 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2028 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1950 1825. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001350 -0.000000236 -0.000000105 2 9 -0.000000273 -0.000001688 0.000000016 3 9 -0.000001227 0.000001124 0.000000117 4 8 0.000001066 0.000000567 -0.000000056 5 1 0.000001194 0.000000793 -0.000000142 6 7 0.000000010 0.000001989 0.000000030 7 7 0.000000862 0.000001445 -0.000000068 8 7 0.000000262 0.000001768 -0.000000090 9 7 0.000000041 -0.000000126 -0.000000015 10 7 -0.000001024 -0.000001941 0.000000113 11 6 0.000000671 0.000001663 -0.000000118 12 6 -0.000000130 0.000002117 0.000000053 13 6 0.000000246 0.000001643 -0.000000001 14 6 0.000000528 0.000001118 -0.000000024 15 6 -0.000000373 0.000000116 -0.000000024 16 6 0.000000024 -0.000000496 -0.000000017 17 6 -0.000000414 -0.000000945 0.000000067 18 6 -0.000001275 -0.000000918 0.000000103 19 6 -0.000001550 -0.000000096 0.000000132 20 6 -0.000000937 0.000000445 0.000000130 21 6 -0.000000052 0.000000545 0.000000028 22 6 0.000000427 0.000000053 -0.000000052 23 6 0.000001150 -0.000000731 -0.000000098 24 6 0.000000541 -0.000000587 -0.000000066 25 6 0.000000176 -0.000000887 -0.000000008 26 6 0.000000599 -0.000001233 -0.000000023 27 6 0.000000333 -0.000001480 -0.000000035 28 6 -0.000000455 -0.000001414 0.000000091 29 6 -0.000000916 -0.000001118 0.000000105 30 6 -0.000000568 -0.000000757 0.000000079 31 6 -0.000000724 -0.000001770 -0.000000022 32 1 0.000001051 0.000001445 -0.000000095 33 1 -0.000000695 0.000002375 0.000000045 34 1 0.000000605 -0.000000604 -0.000000048 35 1 -0.000001641 -0.000001343 0.000000148 36 1 -0.000000414 0.000000921 0.000000010 37 1 0.000001649 -0.000001068 -0.000000146 38 1 0.000001255 -0.000001291 -0.000000106 39 1 0.000000709 -0.000001786 -0.000000061 40 1 -0.000001514 -0.000001023 0.000000123 41 1 -0.000000956 -0.000000531 0.000000084 42 1 -0.000000297 0.000001901 0.000000021 43 1 0.000000685 0.000002041 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000022 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= -4.14D-11 DEPred=-3.50D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-7.33431407D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 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3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000009 0.000004 NO Predicted change in Energy=-1.873049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726256 5.241559 7.313085 2 9 0 -1.081851 8.017213 3.886848 3 9 0 3.941673 9.708346 4.064333 4 8 0 3.113904 5.632916 4.849577 5 1 0 3.282479 5.418423 3.910383 6 7 0 5.207437 7.486105 0.927561 7 7 0 4.350364 6.048696 2.434526 8 7 0 4.957704 7.084137 3.062214 9 7 0 2.066877 7.504837 8.473768 10 7 0 -0.539494 9.410689 15.374377 11 6 0 4.524228 6.338766 1.157621 12 6 0 5.457646 7.928343 2.149258 13 6 0 4.960711 7.154512 4.513447 14 6 0 3.562373 6.916840 5.053810 15 6 0 2.450012 8.030575 4.955222 16 6 0 1.092102 7.559627 4.616751 17 6 0 0.152603 8.435593 4.211268 18 6 0 0.395075 9.854212 4.354253 19 6 0 1.684752 10.264452 4.333353 20 6 0 2.693072 9.394720 4.472195 21 6 0 3.118960 7.538269 6.306811 22 6 0 2.337684 6.872028 7.368985 23 6 0 1.066156 5.465773 8.879135 24 6 0 1.345601 6.720377 9.345926 25 6 0 0.942362 7.281871 10.649958 26 6 0 0.409134 6.470519 11.659455 27 6 0 0.024268 7.012882 12.874900 28 6 0 0.175028 8.386307 13.099511 29 6 0 0.713272 9.206752 12.102098 30 6 0 1.092530 8.653109 10.889369 31 6 0 -0.220043 8.952811 14.357624 32 1 0 4.145242 5.699397 0.373722 33 1 0 5.983066 8.833399 2.414284 34 1 0 0.855989 6.507991 4.712370 35 1 0 -0.443557 10.491741 4.629368 36 1 0 3.764677 8.310625 6.711807 37 1 0 0.507936 4.673841 9.356464 38 1 0 0.300722 5.402566 11.506658 39 1 0 -0.386298 6.377457 13.651144 40 1 0 0.830687 10.269925 12.278258 41 1 0 1.509724 9.282273 10.112414 42 1 0 5.360183 8.120791 4.807207 43 1 0 5.603750 6.364733 4.909682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227697 0.000000 3 F 5.951020 5.303510 0.000000 4 O 2.854400 4.920983 4.232131 0.000000 5 H 3.745863 5.079531 4.343003 0.978013 0.000000 6 N 7.611276 6.970982 4.047203 4.816575 4.108284 7 N 5.598013 5.957622 4.026951 2.744845 1.927635 8 N 5.648651 6.166594 2.987145 2.949628 2.510055 9 N 2.566249 5.587204 5.273844 4.211308 5.162876 10 N 9.354127 11.584440 12.169081 11.763941 12.726697 11 C 6.849982 6.457088 4.488030 4.014695 3.157004 12 C 6.914275 6.766989 3.022267 4.248981 3.759337 13 C 4.686050 6.135913 2.786074 2.416388 2.488806 14 C 3.358901 4.913394 2.985873 1.375245 1.905524 15 C 3.723165 3.689940 2.415294 2.490117 2.933944 16 C 3.611898 2.338421 3.611400 2.802518 3.143479 17 C 4.722235 1.343193 3.999817 4.126953 4.357748 18 C 5.639441 2.402986 3.561416 5.045465 5.311341 19 C 5.840375 3.592150 2.339940 4.874432 5.120120 20 C 5.123879 4.060813 1.350450 3.804035 4.058813 21 C 2.868290 4.871593 3.227196 2.398734 3.203646 22 C 1.742240 5.012978 4.640927 2.912960 3.868790 23 C 1.714210 6.003891 7.032093 4.523112 5.440847 24 C 2.542488 6.113578 6.600209 4.952436 5.915379 25 C 3.988996 7.097734 7.632437 6.409296 7.373633 26 C 4.704900 8.064039 8.980436 7.375080 8.331335 27 C 6.080142 9.111380 10.011876 8.709533 9.670615 28 C 6.765980 9.305329 9.877745 9.180391 10.144194 29 C 6.299487 8.492809 8.676395 8.434121 9.383840 30 C 4.982980 7.359864 7.470760 7.048873 7.997832 31 C 8.196768 10.547759 11.128457 10.608482 11.571707 32 H 7.363142 6.710947 5.452863 4.593620 3.651202 33 H 7.417548 7.262759 2.766854 4.940227 4.603645 34 H 3.020750 2.591228 4.492624 2.425441 2.778164 35 H 6.282900 2.661211 4.490347 6.025961 6.335522 36 H 3.733077 5.617412 2.999011 3.325888 4.055283 37 H 2.445814 6.604715 8.071148 5.293669 6.157296 38 H 4.432169 8.173701 9.337262 7.230753 8.160547 39 H 6.776735 9.925426 11.033272 9.501228 10.452851 40 H 7.123163 8.896532 8.801259 9.049875 9.978461 41 H 4.920416 6.861072 6.532625 6.602170 7.519121 42 H 5.270183 6.508271 2.254854 3.352176 3.524761 43 H 4.698173 6.962337 3.828428 2.595863 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618693 6.149698 0.000000 10 N 15.666580 14.235640 13.682887 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401109 12 C 1.323149 2.200119 1.340192 7.188609 14.596808 13 C 3.609627 2.432542 1.452941 4.917433 12.381534 14 C 4.478418 2.869713 2.437497 3.778672 11.382385 15 C 4.911404 3.727343 3.281424 3.578179 10.927061 16 C 5.527342 4.202534 4.193514 3.978665 11.036986 17 C 6.102098 5.145414 5.122085 4.764416 11.226968 18 C 6.364666 5.814775 5.491836 5.028409 11.068571 19 C 5.632756 5.337006 4.737343 4.990444 11.295149 20 C 4.746500 4.253772 3.529220 4.469493 11.371338 21 C 5.770683 4.327790 3.756943 2.409087 9.955451 22 C 7.078455 5.392369 5.045570 1.301664 8.877457 23 C 9.190184 7.256638 7.183301 2.307281 7.767152 24 C 9.293491 7.566188 7.257041 1.377053 6.865390 25 C 10.618737 8.979338 8.586963 2.459685 5.389610 26 C 11.799520 10.040446 9.745695 3.737182 4.831680 27 C 13.031810 11.342229 10.983290 4.876908 3.509229 28 C 13.201965 11.689301 11.194507 5.074799 2.595171 29 C 12.166693 10.801097 10.209809 4.230075 3.509818 30 C 10.841217 9.427662 8.869363 2.846579 4.832466 31 C 14.559374 13.095143 12.565322 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555113 16.147448 33 H 2.151080 3.228111 2.128638 7.336141 14.520368 34 H 5.849495 4.196449 4.458591 4.075299 11.137837 35 H 7.393981 6.894901 6.575817 5.477526 10.799681 36 H 6.018213 4.873856 4.030770 2.576107 9.735305 37 H 10.051893 8.035403 8.076357 3.350222 7.729820 38 H 11.846277 9.955936 9.788963 4.091120 5.632962 39 H 13.943046 12.180171 11.882053 5.839030 3.491919 40 H 12.479740 11.274127 10.588530 4.862923 3.493084 41 H 10.062843 8.802000 8.150195 2.480899 5.648366 42 H 3.934185 3.308009 2.069213 4.966783 12.171076 43 H 4.155939 2.792356 2.085199 5.148982 12.511080 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612703 1.517837 0.000000 15 C 4.646112 4.114577 2.695600 1.577172 0.000000 16 C 5.023502 5.028166 3.891135 2.589679 1.476576 17 C 5.729969 5.714252 4.985016 3.826620 2.448591 18 C 6.294976 5.848128 5.306482 4.375993 2.812398 19 C 5.793005 4.945949 4.520627 3.905256 2.441833 20 C 4.866044 3.897328 3.187855 2.689581 1.467407 21 C 5.470625 4.786111 2.599129 1.467242 1.586395 22 C 6.606541 6.172157 3.887694 2.619524 2.679758 23 C 8.505419 8.404801 6.089222 4.792682 4.887777 24 C 8.791907 8.376164 6.050648 4.834763 4.713239 25 C 10.189390 9.647156 7.336220 6.189877 5.938315 26 C 11.280066 10.865384 8.500008 7.333257 7.179534 27 C 12.569753 12.058153 9.710944 8.584687 8.345132 28 C 12.873100 12.166505 9.906593 8.852499 8.463543 29 C 11.938605 11.099659 8.935326 7.939737 7.448322 30 C 10.575427 9.796380 7.606642 6.570274 6.119184 31 C 14.268197 13.502959 11.268626 10.247576 9.817581 32 H 1.080240 3.137377 4.463145 4.870844 5.412793 33 H 3.151286 1.079551 2.875824 4.062026 4.425309 34 H 5.110857 5.455474 4.160085 2.758307 2.217691 35 H 7.347048 6.895372 6.352689 5.385866 3.812645 36 H 5.942569 4.881509 2.756788 2.175434 2.211869 37 H 9.280281 9.329268 7.031056 5.733538 5.866026 38 H 11.216820 10.978814 8.584277 7.387194 7.378835 39 H 13.423967 12.994241 10.615641 9.476132 9.294973 40 H 12.359807 11.379297 9.330337 8.420091 7.827117 41 H 9.896453 8.990610 6.912677 5.949631 5.389575 42 H 4.146555 2.666689 1.086079 2.177712 2.915329 43 H 3.904358 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639112 3.741091 4.073773 3.658355 2.644543 22 C 3.098236 4.146142 4.664308 4.598905 3.857677 23 C 4.748980 5.607441 6.339030 6.638833 6.124100 24 C 4.809750 5.543457 5.970026 6.148282 5.720231 25 C 6.041454 6.588742 6.822929 7.024701 6.759725 26 C 7.159070 7.707322 8.050811 8.348227 8.088513 27 C 8.344832 8.780609 8.989554 9.289129 9.132421 28 C 8.572144 8.888408 8.870328 9.091327 9.043674 29 C 7.673783 7.948222 7.781359 7.900373 7.884818 30 C 6.367217 6.747430 6.681081 6.777057 6.655213 31 C 9.927100 10.166363 10.062720 10.287597 10.315195 32 H 5.548460 6.176948 6.868104 6.524754 5.706284 33 H 5.513156 6.114058 6.002598 4.919985 3.920987 34 H 1.082050 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392601 3.714912 2.709144 37 H 5.579776 6.383579 7.202160 7.607330 7.135657 38 H 7.262921 7.902146 8.425138 8.775521 8.434708 39 H 9.230572 9.676652 9.956433 10.306270 10.140982 40 H 8.130974 8.300657 7.946850 7.990680 8.072737 41 H 5.774446 6.114096 5.892875 5.864542 5.764116 42 H 4.309025 5.251013 5.278467 4.281193 2.974661 43 H 4.676382 5.872925 6.294065 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794439 29 C 6.492806 5.521957 4.950449 3.765419 2.422056 30 C 5.133141 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295732 7.319565 9.048612 9.454143 10.879507 33 H 5.003222 6.456381 8.792680 8.603407 9.779687 34 H 2.953769 3.063584 4.300269 4.664189 5.988430 35 H 4.922230 5.323827 6.752785 6.298427 6.962151 36 H 1.085130 2.130200 4.480235 3.914000 4.953063 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288251 4.840338 2.737474 2.738095 2.162735 39 H 8.220313 6.865144 5.070785 4.653168 3.404471 40 H 6.953871 6.157735 5.889768 4.632817 3.404746 41 H 4.484842 3.744489 4.035270 2.679132 2.147664 42 H 2.758844 4.154228 6.486014 6.219163 7.372833 43 H 3.082748 4.119794 6.095445 6.159430 7.451205 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913056 13.228269 13.598816 12.713565 11.341177 33 H 11.051024 12.175634 12.169934 11.034667 9.786569 34 H 6.961542 8.220314 8.621828 7.868402 6.543149 35 H 8.143674 8.961591 8.749790 7.670146 6.702817 36 H 6.254989 7.325197 7.327625 6.258543 4.970885 37 H 2.922599 4.252580 5.282389 5.303579 4.304198 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735867 9.783590 8.717139 7.449088 43 H 8.517903 9.746559 10.031505 9.150120 7.832268 31 32 33 34 35 31 C 0.000000 32 H 15.006330 0.000000 33 H 13.458686 4.166948 0.000000 34 H 10.008292 5.504260 6.080761 0.000000 35 H 9.851763 7.882522 6.997013 4.191178 0.000000 36 H 8.645746 6.865468 4.864488 3.963295 5.177167 37 H 6.622020 9.745327 9.771021 5.005283 7.556371 38 H 4.582951 11.781795 11.257483 6.905985 8.587827 39 H 2.675669 14.045801 13.147908 9.025630 9.915798 40 H 2.676301 13.175506 11.220900 8.449582 7.757475 41 H 4.595917 10.706309 8.914790 6.106102 5.944906 42 H 11.092414 5.195673 2.573301 4.785174 6.271877 43 H 11.396417 4.810909 3.530610 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591388 2.279762 0.000000 39 H 8.313972 4.705979 2.453819 0.000000 40 H 6.590337 6.321171 4.956552 4.303159 0.000000 41 H 4.194406 4.776263 4.296245 4.955347 2.475364 42 H 2.491821 7.491429 8.824371 10.690017 8.997317 43 H 3.227435 6.971392 8.518683 10.596886 9.608775 41 42 43 41 H 0.000000 42 H 6.657349 0.000000 43 H 7.234743 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258418 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526759704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185285653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000006 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1226. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2430 2003. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1226. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2526 1761. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001312 -0.000000251 -0.000000133 2 9 -0.000000277 -0.000001681 0.000000019 3 9 -0.000001204 0.000001133 0.000000100 4 8 0.000001062 0.000000574 -0.000000033 5 1 0.000001203 0.000000793 -0.000000155 6 7 -0.000000003 0.000002012 0.000000002 7 7 0.000000974 0.000001405 -0.000000092 8 7 0.000000244 0.000001812 -0.000000040 9 7 0.000000104 -0.000000169 0.000000058 10 7 -0.000000976 -0.000001990 0.000000036 11 6 0.000000697 0.000001616 -0.000000098 12 6 -0.000000208 0.000002115 0.000000062 13 6 0.000000185 0.000001650 -0.000000018 14 6 0.000000538 0.000001144 -0.000000053 15 6 -0.000000376 0.000000038 0.000000019 16 6 0.000000015 -0.000000483 -0.000000016 17 6 -0.000000426 -0.000000963 0.000000062 18 6 -0.000001317 -0.000000860 0.000000136 19 6 -0.000001574 -0.000000103 0.000000137 20 6 -0.000000890 0.000000443 0.000000098 21 6 -0.000000075 0.000000532 0.000000028 22 6 0.000000440 0.000000071 -0.000000077 23 6 0.000001156 -0.000000701 -0.000000103 24 6 0.000000501 -0.000000550 -0.000000047 25 6 0.000000170 -0.000000888 -0.000000007 26 6 0.000000641 -0.000001217 -0.000000083 27 6 0.000000318 -0.000001606 -0.000000076 28 6 -0.000000412 -0.000001453 -0.000000015 29 6 -0.000000850 -0.000001046 0.000000030 30 6 -0.000000589 -0.000000835 0.000000029 31 6 -0.000000840 -0.000001617 0.000000287 32 1 0.000001073 0.000001437 -0.000000102 33 1 -0.000000708 0.000002385 0.000000048 34 1 0.000000610 -0.000000612 -0.000000067 35 1 -0.000001619 -0.000001352 0.000000152 36 1 -0.000000413 0.000000941 0.000000013 37 1 0.000001645 -0.000001063 -0.000000152 38 1 0.000001207 -0.000001272 -0.000000116 39 1 0.000000658 -0.000001780 -0.000000047 40 1 -0.000001471 -0.000001014 0.000000162 41 1 -0.000000924 -0.000000536 0.000000103 42 1 -0.000000301 0.000001905 0.000000021 43 1 0.000000696 0.000002039 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000049 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 2.18D-11 DEPred=-1.87D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.98292300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 -0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 -0.00000 0.00000 0.00000 0.00000 2.11312 A26 2.02385 0.00000 0.00000 0.00000 0.00000 2.02385 A27 2.16545 -0.00000 0.00000 -0.00000 -0.00000 2.16545 A28 1.95344 0.00000 0.00000 -0.00000 -0.00000 1.95344 A29 2.07614 0.00000 0.00000 0.00000 0.00000 2.07615 A30 2.09335 -0.00000 0.00000 -0.00001 -0.00001 2.09334 A31 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A32 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A35 2.07543 -0.00000 0.00000 0.00000 0.00000 2.07543 A36 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A37 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 A38 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 A39 2.16561 -0.00000 0.00000 0.00000 0.00000 2.16561 A40 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A41 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 A42 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A43 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A44 2.19299 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2.10258 A63 2.07307 -0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A65 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A66 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A67 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A68 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A69 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A70 2.08836 -0.00000 0.00000 0.00000 0.00000 2.08836 A71 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A72 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A73 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08001 -0.00000 0.00000 0.00000 0.00000 2.08001 A75 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A76 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13215 0.00000 0.00000 0.00001 0.00001 3.13216 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12301 -0.00000 0.00000 0.00000 0.00000 3.12301 D5 -0.84911 -0.00000 0.00000 -0.00000 -0.00000 -0.84911 D6 1.67942 0.00000 0.00000 0.00000 0.00000 1.67943 D7 2.90148 -0.00000 0.00000 0.00000 0.00000 2.90149 D8 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D10 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D11 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D13 3.11783 0.00000 0.00000 -0.00000 -0.00000 3.11783 D14 0.00550 -0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D18 -3.11959 -0.00000 0.00000 0.00001 0.00001 -3.11958 D19 0.02009 -0.00000 0.00000 0.00000 0.00000 0.02010 D20 -0.84155 -0.00000 0.00000 -0.00001 -0.00001 -0.84157 D21 -2.99558 -0.00000 0.00000 -0.00001 -0.00001 -2.99560 D22 1.21470 -0.00000 0.00000 -0.00001 -0.00001 1.21468 D23 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2.44286 0.00000 0.00000 -0.00001 -0.00001 2.44285 D42 -0.10806 0.00000 0.00000 -0.00001 -0.00001 -0.10807 D43 0.08108 -0.00000 0.00000 0.00001 0.00001 0.08109 D44 2.67796 -0.00000 0.00000 0.00000 0.00000 2.67796 D45 -2.39948 -0.00000 0.00000 0.00001 0.00001 -2.39947 D46 0.19740 -0.00000 0.00000 0.00001 0.00001 0.19740 D47 -2.87576 0.00000 0.00000 -0.00001 -0.00001 -2.87577 D48 0.28219 0.00000 0.00000 -0.00001 -0.00001 0.28218 D49 -0.25463 -0.00000 0.00000 -0.00001 -0.00001 -0.25464 D50 2.90332 -0.00000 0.00000 -0.00001 -0.00001 2.90331 D51 2.30892 -0.00000 0.00000 -0.00001 -0.00001 2.30891 D52 -0.81632 -0.00000 0.00000 -0.00001 -0.00001 -0.81633 D53 0.02164 0.00000 0.00000 0.00001 0.00001 0.02166 D54 3.06573 0.00000 0.00000 0.00001 0.00001 3.06574 D55 -2.54978 0.00000 0.00000 0.00001 0.00001 -2.54978 D56 0.49430 0.00000 0.00000 0.00001 0.00001 0.49430 D57 1.17623 -0.00000 0.00000 0.00001 0.00001 1.17624 D58 -2.06287 -0.00000 0.00000 0.00001 0.00001 -2.06286 D59 -0.23587 -0.00000 0.00000 0.00000 0.00000 -0.23587 D60 -2.57319 -0.00000 0.00000 0.00000 0.00000 -2.57319 D61 2.28093 -0.00000 0.00000 -0.00000 -0.00000 2.28092 D62 -0.05639 -0.00000 0.00000 -0.00000 -0.00000 -0.05640 D63 3.12898 0.00000 0.00000 0.00000 0.00000 3.12898 D64 -0.20703 0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D66 2.91803 -0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.84899 0.00000 0.00000 0.00000 0.00000 -2.84899 D68 0.46128 0.00000 0.00000 0.00000 0.00000 0.46128 D69 0.48345 0.00000 0.00000 0.00000 0.00000 0.48346 D70 -2.48946 0.00000 0.00000 0.00000 0.00000 -2.48946 D71 -0.25036 -0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71138 0.00000 0.00000 -0.00000 -0.00000 2.71138 D73 2.79354 0.00000 0.00000 -0.00000 -0.00000 2.79354 D74 -0.24760 0.00000 0.00000 -0.00000 -0.00000 -0.24760 D75 -0.05202 -0.00000 0.00000 -0.00006 -0.00006 -0.05207 D76 3.07275 -0.00000 0.00000 -0.00005 -0.00005 3.07270 D77 1.28439 -0.00000 0.00000 -0.00006 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-0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.067695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726191 5.241590 7.313060 2 9 0 -1.081860 8.017143 3.886770 3 9 0 3.941629 9.708360 4.064316 4 8 0 3.113923 5.632923 4.849592 5 1 0 3.282515 5.418421 3.910404 6 7 0 5.207465 7.486107 0.927583 7 7 0 4.350424 6.048686 2.434555 8 7 0 4.957724 7.084154 3.062238 9 7 0 2.066862 7.504846 8.473769 10 7 0 -0.539393 9.410667 15.374430 11 6 0 4.524291 6.338748 1.157648 12 6 0 5.457649 7.928366 2.149278 13 6 0 4.960708 7.154547 4.513470 14 6 0 3.562367 6.916859 5.053815 15 6 0 2.449987 8.030569 4.955196 16 6 0 1.092089 7.559596 4.616705 17 6 0 0.152581 8.435545 4.211208 18 6 0 0.395026 9.854169 4.354195 19 6 0 1.684697 10.264430 4.333311 20 6 0 2.693030 9.394716 4.472166 21 6 0 3.118922 7.538292 6.306803 22 6 0 2.337650 6.872047 7.368976 23 6 0 1.066103 5.465798 8.879116 24 6 0 1.345576 6.720391 9.345922 25 6 0 0.942360 7.281876 10.649965 26 6 0 0.409057 6.470535 11.659432 27 6 0 0.024217 7.012891 12.874887 28 6 0 0.175078 8.386298 13.099542 29 6 0 0.713396 9.206731 12.102159 30 6 0 1.092627 8.653096 10.889419 31 6 0 -0.219966 8.952795 14.357667 32 1 0 4.145334 5.699358 0.373753 33 1 0 5.983038 8.833441 2.414298 34 1 0 0.855994 6.507955 4.712320 35 1 0 -0.443620 10.491684 4.629300 36 1 0 3.764617 8.310666 6.711799 37 1 0 0.507874 4.673868 9.356439 38 1 0 0.300562 5.402596 11.506601 39 1 0 -0.386408 6.377474 13.651107 40 1 0 0.830889 10.269890 12.278352 41 1 0 1.509877 9.282252 10.112487 42 1 0 5.360159 8.120837 4.807224 43 1 0 5.603756 6.364785 4.909724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227649 0.000000 3 F 5.951012 5.303507 0.000000 4 O 2.854403 4.920989 4.232133 0.000000 5 H 3.745863 5.079536 4.343006 0.978013 0.000000 6 N 7.611271 6.970969 4.047202 4.816572 4.108282 7 N 5.598019 5.957639 4.026965 2.744849 1.927639 8 N 5.648658 6.166595 2.987150 2.949628 2.510055 9 N 2.566249 5.587259 5.273852 4.211306 5.162876 10 N 9.354130 11.584581 12.169094 11.763939 12.726700 11 C 6.849979 6.457093 4.488039 4.014695 3.157004 12 C 6.914275 6.766975 3.022262 4.248977 3.759335 13 C 4.686066 6.135916 2.786076 2.416389 2.488806 14 C 3.358907 4.913397 2.985872 1.375246 1.905525 15 C 3.723145 3.689940 2.415295 2.490114 2.933942 16 C 3.611865 2.338421 3.611399 2.802519 3.143478 17 C 4.722190 1.343193 3.999815 4.126956 4.357752 18 C 5.639394 2.402987 3.561416 5.045467 5.311347 19 C 5.840338 3.592149 2.339940 4.874433 5.120125 20 C 5.123857 4.060812 1.350450 3.804036 4.058817 21 C 2.868291 4.871595 3.227196 2.398733 3.203645 22 C 1.742239 5.012989 4.640927 2.912958 3.868788 23 C 1.714210 6.003884 7.032090 4.523114 5.440848 24 C 2.542488 6.113620 6.600213 4.952435 5.915379 25 C 3.988996 7.097809 7.632445 6.409295 7.373634 26 C 4.704901 8.064062 8.980443 7.375080 8.331335 27 C 6.080143 9.111431 10.011885 8.709533 9.670616 28 C 6.765982 9.305447 9.877757 9.180390 10.144197 29 C 6.299489 8.492978 8.676408 8.434119 9.383844 30 C 4.982982 7.360022 7.470772 7.048871 7.997836 31 C 8.196771 10.547891 11.128470 10.608480 11.571711 32 H 7.363137 6.710959 5.452875 4.593621 3.651203 33 H 7.417548 7.262734 2.766837 4.940222 4.603642 34 H 3.020724 2.591228 4.492621 2.425442 2.778157 35 H 6.282844 2.661213 4.490347 6.025960 6.335526 36 H 3.733085 5.617409 2.999008 3.325887 4.055283 37 H 2.445813 6.604697 8.071143 5.293670 6.157295 38 H 4.432169 8.173664 9.337269 7.230755 8.160546 39 H 6.776735 9.925444 11.033281 9.501228 10.452850 40 H 7.123166 8.896748 8.801273 9.049872 9.978466 41 H 4.920419 6.861280 6.532638 6.602168 7.519127 42 H 5.270200 6.508272 2.254855 3.352177 3.524762 43 H 4.698202 6.962341 3.828430 2.595864 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173657 6.618698 6.149694 0.000000 10 N 15.666579 14.235644 13.682873 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805406 15.401118 12 C 1.323149 2.200119 1.340192 7.188602 14.596793 13 C 3.609626 2.432542 1.452941 4.917421 12.381504 14 C 4.478413 2.869718 2.437497 3.778670 11.382381 15 C 4.911394 3.727352 3.281423 3.578202 10.927099 16 C 5.527327 4.202543 4.193512 3.978709 11.037067 17 C 6.102088 5.145432 5.122088 4.764462 11.227075 18 C 6.364665 5.814799 5.491843 5.028443 11.068668 19 C 5.632758 5.337029 4.737351 4.990466 11.295210 20 C 4.746498 4.253789 3.529225 4.469511 11.371375 21 C 5.770679 4.327796 3.756945 2.409086 9.955446 22 C 7.078450 5.392374 5.045570 1.301664 8.877457 23 C 9.190180 7.256644 7.183304 2.307280 7.767156 24 C 9.293489 7.566193 7.257039 1.377053 6.865392 25 C 10.618735 8.979344 8.586958 2.459684 5.389611 26 C 11.799520 10.040452 9.745698 3.737186 4.831681 27 C 13.031810 11.342235 10.983290 4.876911 3.509230 28 C 13.201964 11.689306 11.194497 5.074798 2.595171 29 C 12.166690 10.801101 10.209791 4.230070 3.509818 30 C 10.841214 9.427667 8.869347 2.846572 4.832466 31 C 14.559373 13.095148 12.565310 6.476603 1.159951 32 H 2.151121 2.100238 3.131387 8.555121 16.147470 33 H 2.151080 3.228111 2.128638 7.336129 14.520341 34 H 5.849471 4.196448 4.458583 4.075353 11.137928 35 H 7.393982 6.894925 6.575824 5.477560 10.799795 36 H 6.018211 4.873863 4.030773 2.576094 9.735280 37 H 10.051888 8.035408 8.076361 3.350222 7.729828 38 H 11.846280 9.955945 9.788977 4.091130 5.632962 39 H 13.943046 12.180177 11.882057 5.839035 3.491920 40 H 12.479736 11.274130 10.588505 4.862915 3.493084 41 H 10.062840 8.802005 8.150171 2.480886 5.648366 42 H 3.934185 3.308010 2.069213 4.966770 12.171040 43 H 4.155942 2.792350 2.085199 5.148959 12.511025 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054581 3.612697 1.517837 0.000000 15 C 4.646113 4.114566 2.695600 1.577170 0.000000 16 C 5.023499 5.028151 3.891135 2.589681 1.476576 17 C 5.729976 5.714239 4.985018 3.826621 2.448590 18 C 6.294991 5.848122 5.306484 4.375992 2.812398 19 C 5.793023 4.945945 4.520629 3.905254 2.441832 20 C 4.866054 3.897321 3.187856 2.689579 1.467408 21 C 5.470627 4.786106 2.599130 1.467242 1.586396 22 C 6.606542 6.172152 3.887693 2.619525 2.679763 23 C 8.505420 8.404798 6.089227 4.792685 4.887773 24 C 8.791911 8.376158 6.050642 4.834763 4.713254 25 C 10.189396 9.647148 7.336205 6.189876 5.938339 26 C 11.280069 10.865384 8.500010 7.333262 7.179545 27 C 12.569758 12.058150 9.710938 8.584689 8.345150 28 C 12.873109 12.166493 9.906569 8.852496 8.463576 29 C 11.938616 11.099639 8.935285 7.939729 7.448368 30 C 10.575437 9.796362 7.606604 6.570266 6.119229 31 C 14.268206 13.502945 11.268598 10.247572 9.817617 32 H 1.080240 3.137377 4.463145 4.870846 5.412796 33 H 3.151287 1.079551 2.875824 4.062018 4.425293 34 H 5.110843 5.455454 4.160084 2.758310 2.217691 35 H 7.347066 6.895367 6.352689 5.385863 3.812644 36 H 5.942571 4.881507 2.756791 2.175434 2.211868 37 H 9.280280 9.329265 7.031063 5.733542 5.866019 38 H 11.216822 10.978823 8.584299 7.387206 7.378833 39 H 13.423970 12.994242 10.615644 9.476137 9.294984 40 H 12.359819 11.379270 9.330282 8.420078 7.827174 41 H 9.896466 8.990584 6.912623 5.949618 5.389635 42 H 4.146555 2.666688 1.086079 2.177712 2.915330 43 H 3.904356 3.175877 1.092818 2.119627 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639117 3.741091 4.073766 3.658347 2.644539 22 C 3.098248 4.146149 4.664305 4.598899 3.857676 23 C 4.748980 5.607431 6.339010 6.638815 6.124091 24 C 4.809783 5.543489 5.970046 6.148291 5.720240 25 C 6.041505 6.588800 6.822974 7.024728 6.759744 26 C 7.159091 7.707339 8.050817 8.348229 8.088520 27 C 8.344868 8.780647 8.989580 9.289145 9.132436 28 C 8.572215 8.888499 8.870407 9.091377 9.043706 29 C 7.673884 7.948355 7.781483 7.900452 7.884864 30 C 6.367314 6.747556 6.681195 6.777130 6.655255 31 C 9.927177 10.166463 10.062810 10.287655 10.315230 32 H 5.548461 6.176961 6.868128 6.524777 5.706298 33 H 5.513135 6.114036 6.002579 4.919968 3.920969 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477921 4.394923 4.392589 3.714898 2.709136 37 H 5.579768 6.383561 7.202131 7.607306 7.135645 38 H 7.262909 7.902116 8.425102 8.775497 8.434703 39 H 9.230590 9.676665 9.956436 10.306271 10.140989 40 H 8.131098 8.300827 7.947016 7.990788 8.072796 41 H 5.774575 6.114267 5.893039 5.864649 5.764176 42 H 4.309026 5.251013 5.278467 4.281193 2.974661 43 H 4.676384 5.872927 6.294067 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612473 2.217098 1.367485 0.000000 25 C 4.864795 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721090 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409673 3.779569 2.421904 28 C 7.451620 6.309442 5.209150 4.270243 2.794440 29 C 6.492796 5.521953 4.950454 3.765420 2.422057 30 C 5.133130 4.137116 3.768407 2.486305 1.400057 31 C 8.829802 7.727400 6.620245 5.705448 4.229660 32 H 6.295735 7.319568 9.048614 9.454150 10.879519 33 H 5.003215 6.456374 8.792675 8.603397 9.779672 34 H 2.953780 3.063608 4.300282 4.664235 5.988493 35 H 4.922220 5.323820 6.752757 6.298444 6.962199 36 H 1.085130 2.130198 4.480236 3.913993 4.953049 37 H 4.931812 3.482826 1.080097 2.211359 2.943416 38 H 6.288263 4.840346 2.737467 2.738097 2.162736 39 H 8.220319 6.865148 5.070783 4.653169 3.404471 40 H 6.953857 6.157730 5.889774 4.632817 3.404746 41 H 4.484825 3.744482 4.035277 2.679132 2.147664 42 H 2.758847 4.154229 6.486020 6.219156 7.372817 43 H 3.082750 4.119792 6.095453 6.159416 7.451177 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435220 2.454173 3.720412 32 H 11.913061 13.228278 13.598834 12.713590 11.341200 33 H 11.051022 12.175626 12.169913 11.034633 9.786537 34 H 6.961575 8.220360 8.621909 7.868510 6.543254 35 H 8.143675 8.961617 8.749882 7.670294 6.702951 36 H 6.254993 7.325194 7.327604 6.258503 4.970845 37 H 2.922594 4.252580 5.282396 5.303590 4.304209 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613342 9.735862 9.783562 8.717090 7.449042 43 H 8.517901 9.746544 10.031459 9.150049 7.832203 31 32 33 34 35 31 C 0.000000 32 H 15.006350 0.000000 33 H 13.458661 4.166948 0.000000 34 H 10.008380 5.504248 6.080737 0.000000 35 H 9.851869 7.882548 6.996995 4.191179 0.000000 36 H 8.645723 6.865472 4.864483 3.963303 5.177152 37 H 6.622028 9.745326 9.771017 5.005288 7.556333 38 H 4.582951 11.781793 11.257496 6.905982 8.587776 39 H 2.675670 14.045805 13.147908 9.025658 9.915795 40 H 2.676301 13.175537 11.220854 8.449712 7.757677 41 H 4.595917 10.706339 8.914747 6.106234 5.945100 42 H 11.092381 5.195673 2.573301 4.785174 6.271876 43 H 11.396366 4.810906 3.530618 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591410 2.279742 0.000000 39 H 8.313979 4.705974 2.453817 0.000000 40 H 6.590283 6.321185 4.956552 4.303159 0.000000 41 H 4.194342 4.776277 4.296246 4.955347 2.475364 42 H 2.491826 7.491436 8.824399 10.690024 8.997248 43 H 3.227438 6.971405 8.518713 10.596886 9.608682 41 42 43 41 H 0.000000 42 H 6.657280 0.000000 43 H 7.234652 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258399 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8514933983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8173460251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000006 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2424 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2494 1736. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001294 -0.000000290 -0.000000121 2 9 -0.000000175 -0.000001637 0.000000041 3 9 -0.000001030 0.000001261 0.000000070 4 8 0.000001226 0.000000817 -0.000000288 5 1 0.000001250 0.000000737 -0.000000021 6 7 0.000000230 0.000002049 -0.000000037 7 7 0.000000504 0.000001608 -0.000000041 8 7 0.000000478 0.000001620 0.000000075 9 7 -0.000000005 -0.000000083 -0.000000137 10 7 -0.000001058 -0.000001918 0.000000191 11 6 0.000000842 0.000001578 0.000000003 12 6 -0.000000418 0.000002154 -0.000000212 13 6 0.000000374 0.000001798 -0.000000046 14 6 -0.000000034 0.000000293 0.000000074 15 6 -0.000000044 0.000000631 0.000000089 16 6 0.000000019 -0.000000457 0.000000018 17 6 -0.000000543 -0.000001131 0.000000019 18 6 -0.000001197 -0.000000779 0.000000152 19 6 -0.000001533 -0.000000106 0.000000110 20 6 -0.000001365 0.000000198 0.000000080 21 6 0.000000336 0.000000678 -0.000000186 22 6 0.000000298 0.000000110 0.000000082 23 6 0.000001276 -0.000000807 -0.000000102 24 6 0.000000460 -0.000000603 -0.000000058 25 6 0.000000166 -0.000000910 0.000000002 26 6 0.000000631 -0.000001279 -0.000000039 27 6 0.000000327 -0.000001413 0.000000052 28 6 -0.000000467 -0.000001424 0.000000106 29 6 -0.000000932 -0.000001080 0.000000134 30 6 -0.000000605 -0.000000741 0.000000103 31 6 -0.000000650 -0.000001840 -0.000000203 32 1 0.000001024 0.000001477 -0.000000076 33 1 -0.000000720 0.000002352 0.000000092 34 1 0.000000611 -0.000000607 -0.000000031 35 1 -0.000001646 -0.000001389 0.000000126 36 1 -0.000000400 0.000000841 0.000000107 37 1 0.000001639 -0.000001030 -0.000000122 38 1 0.000001269 -0.000001276 -0.000000108 39 1 0.000000714 -0.000001773 -0.000000080 40 1 -0.000001521 -0.000001053 0.000000123 41 1 -0.000000963 -0.000000533 0.000000076 42 1 -0.000000309 0.000001907 0.000000031 43 1 0.000000647 0.000002052 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000062 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 3.59D-11 DEPred=-4.07D-11 R=-8.83D-01 Trust test=-8.83D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.27525201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54634 0.45366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77269 R23 2.79032 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 0.00000 2.05749 R31 2.52999 0.00000 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0.00898 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D94 -0.00639 0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12474 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 0.00000 -0.00000 -3.13981 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00441 -0.00000 -0.00000 0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000030 0.000004 NO Predicted change in Energy=-2.407895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726220 5.241576 7.313072 2 9 0 -1.081855 8.017172 3.886801 3 9 0 3.941649 9.708354 4.064325 4 8 0 3.113915 5.632920 4.849586 5 1 0 3.282499 5.418422 3.910395 6 7 0 5.207454 7.486106 0.927574 7 7 0 4.350395 6.048693 2.434543 8 7 0 4.957715 7.084147 3.062228 9 7 0 2.066867 7.504843 8.473769 10 7 0 -0.539436 9.410675 15.374408 11 6 0 4.524262 6.338757 1.157636 12 6 0 5.457649 7.928355 2.149270 13 6 0 4.960709 7.154532 4.513460 14 6 0 3.562369 6.916851 5.053814 15 6 0 2.449998 8.030572 4.955208 16 6 0 1.092095 7.559609 4.616725 17 6 0 0.152591 8.435565 4.211232 18 6 0 0.395048 9.854187 4.354216 19 6 0 1.684721 10.264440 4.333327 20 6 0 2.693048 9.394717 4.472178 21 6 0 3.118939 7.538282 6.306806 22 6 0 2.337664 6.872039 7.368981 23 6 0 1.066127 5.465787 8.879125 24 6 0 1.345587 6.720385 9.345924 25 6 0 0.942361 7.281874 10.649962 26 6 0 0.409090 6.470528 11.659442 27 6 0 0.024239 7.012887 12.874893 28 6 0 0.175056 8.386302 13.099529 29 6 0 0.713342 9.206740 12.102133 30 6 0 1.092585 8.653101 10.889398 31 6 0 -0.219999 8.952801 14.357649 32 1 0 4.145291 5.699378 0.373740 33 1 0 5.983054 8.833421 2.414293 34 1 0 0.855992 6.507971 4.712343 35 1 0 -0.443593 10.491708 4.629323 36 1 0 3.764643 8.310648 6.711803 37 1 0 0.507903 4.673855 9.356451 38 1 0 0.300631 5.402583 11.506626 39 1 0 -0.386360 6.377466 13.651123 40 1 0 0.830802 10.269905 12.278312 41 1 0 1.509811 9.282261 10.112456 42 1 0 5.360170 8.120816 4.807217 43 1 0 5.603753 6.364762 4.909706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227672 0.000000 3 F 5.951015 5.303509 0.000000 4 O 2.854402 4.920986 4.232132 0.000000 5 H 3.745863 5.079532 4.343005 0.978013 0.000000 6 N 7.611274 6.970974 4.047204 4.816574 4.108283 7 N 5.598015 5.957626 4.026957 2.744847 1.927637 8 N 5.648655 6.166592 2.987147 2.949628 2.510055 9 N 2.566249 5.587236 5.273847 4.211307 5.162876 10 N 9.354129 11.584523 12.169088 11.763940 12.726699 11 C 6.849980 6.457087 4.488035 4.014695 3.157004 12 C 6.914275 6.766980 3.022265 4.248979 3.759336 13 C 4.686059 6.135914 2.786075 2.416388 2.488806 14 C 3.358904 4.913395 2.985872 1.375245 1.905524 15 C 3.723154 3.689940 2.415295 2.490116 2.933942 16 C 3.611880 2.338421 3.611400 2.802519 3.143478 17 C 4.722211 1.343193 3.999816 4.126954 4.357749 18 C 5.639417 2.402986 3.561416 5.045466 5.311342 19 C 5.840356 3.592150 2.339940 4.874433 5.120122 20 C 5.123867 4.060812 1.350450 3.804035 4.058814 21 C 2.868291 4.871594 3.227195 2.398733 3.203646 22 C 1.742239 5.012985 4.640926 2.912959 3.868789 23 C 1.714210 6.003890 7.032091 4.523113 5.440848 24 C 2.542488 6.113604 6.600211 4.952436 5.915379 25 C 3.988996 7.097779 7.632441 6.409295 7.373633 26 C 4.704900 8.064055 8.980439 7.375080 8.331335 27 C 6.080143 9.111412 10.011881 8.709533 9.670615 28 C 6.765981 9.305399 9.877751 9.180390 10.144195 29 C 6.299488 8.492908 8.676401 8.434120 9.383842 30 C 4.982982 7.359957 7.470766 7.048872 7.997834 31 C 8.196770 10.547837 11.128464 10.608481 11.571709 32 H 7.363139 6.710948 5.452869 4.593621 3.651202 33 H 7.417548 7.262746 2.766848 4.940225 4.603644 34 H 3.020735 2.591228 4.492623 2.425441 2.778160 35 H 6.282872 2.661211 4.490347 6.025961 6.335523 36 H 3.733082 5.617412 2.999008 3.325888 4.055283 37 H 2.445813 6.604708 8.071145 5.293669 6.157296 38 H 4.432169 8.173682 9.337265 7.230754 8.160546 39 H 6.776735 9.925439 11.033276 9.501228 10.452850 40 H 7.123165 8.896658 8.801267 9.049873 9.978464 41 H 4.920418 6.861192 6.532632 6.602169 7.519124 42 H 5.270192 6.508271 2.254854 3.352176 3.524761 43 H 4.698189 6.962338 3.828428 2.595863 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618695 6.149696 0.000000 10 N 15.666580 14.235641 13.682879 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805404 15.401114 12 C 1.323149 2.200119 1.340192 7.188606 14.596800 13 C 3.609627 2.432542 1.452941 4.917427 12.381517 14 C 4.478416 2.869715 2.437497 3.778671 11.382383 15 C 4.911399 3.727346 3.281423 3.578191 10.927083 16 C 5.527334 4.202535 4.193512 3.978689 11.037032 17 C 6.102092 5.145419 5.122085 4.764443 11.227032 18 C 6.364664 5.814783 5.491838 5.028430 11.068631 19 C 5.632756 5.337014 4.737345 4.990458 11.295188 20 C 4.746499 4.253779 3.529222 4.469503 11.371360 21 C 5.770681 4.327792 3.756944 2.409087 9.955449 22 C 7.078453 5.392370 5.045569 1.301664 8.877457 23 C 9.190182 7.256641 7.183302 2.307281 7.767154 24 C 9.293490 7.566190 7.257040 1.377053 6.865391 25 C 10.618737 8.979340 8.586960 2.459685 5.389610 26 C 11.799521 10.040448 9.745697 3.737184 4.831680 27 C 13.031811 11.342231 10.983290 4.876909 3.509230 28 C 13.201965 11.689303 11.194501 5.074798 2.595171 29 C 12.166692 10.801098 10.209798 4.230072 3.509818 30 C 10.841216 9.427664 8.869354 2.846575 4.832466 31 C 14.559374 13.095145 12.565315 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555117 16.147459 33 H 2.151080 3.228111 2.128638 7.336136 14.520354 34 H 5.849483 4.196446 4.458586 4.075328 11.137887 35 H 7.393979 6.894909 6.575818 5.477549 10.799753 36 H 6.018212 4.873859 4.030772 2.576100 9.735291 37 H 10.051891 8.035405 8.076359 3.350222 7.729824 38 H 11.846279 9.955940 9.788970 4.091126 5.632961 39 H 13.943047 12.180173 11.882055 5.839033 3.491919 40 H 12.479739 11.274128 10.588516 4.862919 3.493084 41 H 10.062843 8.802002 8.150182 2.480892 5.648366 42 H 3.934185 3.308010 2.069213 4.966776 12.171056 43 H 4.155940 2.792354 2.085199 5.148970 12.511049 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612700 1.517837 0.000000 15 C 4.646112 4.114572 2.695600 1.577171 0.000000 16 C 5.023499 5.028158 3.891135 2.589680 1.476576 17 C 5.729970 5.714244 4.985016 3.826620 2.448590 18 C 6.294980 5.848124 5.306483 4.375992 2.812398 19 C 5.793012 4.945946 4.520628 3.905255 2.441833 20 C 4.866047 3.897324 3.187855 2.689580 1.467407 21 C 5.470626 4.786109 2.599130 1.467242 1.586396 22 C 6.606542 6.172155 3.887694 2.619524 2.679761 23 C 8.505419 8.404800 6.089225 4.792684 4.887775 24 C 8.791909 8.376161 6.050644 4.834763 4.713247 25 C 10.189393 9.647152 7.336212 6.189876 5.938329 26 C 11.280068 10.865385 8.500009 7.333260 7.179540 27 C 12.569756 12.058152 9.710940 8.584688 8.345143 28 C 12.873105 12.166499 9.906579 8.852498 8.463562 29 C 11.938611 11.099649 8.935303 7.939733 7.448348 30 C 10.575433 9.796371 7.606621 6.570270 6.119210 31 C 14.268202 13.502952 11.268610 10.247574 9.817602 32 H 1.080240 3.137377 4.463145 4.870845 5.412793 33 H 3.151287 1.079551 2.875824 4.062023 4.425302 34 H 5.110849 5.455464 4.160084 2.758308 2.217691 35 H 7.347053 6.895368 6.352689 5.385865 3.812645 36 H 5.942570 4.881508 2.756790 2.175434 2.211868 37 H 9.280280 9.329267 7.031060 5.733540 5.866023 38 H 11.216821 10.978820 8.584289 7.387200 7.378834 39 H 13.423968 12.994243 10.615643 9.476135 9.294979 40 H 12.359814 11.379283 9.330306 8.420084 7.827149 41 H 9.896460 8.990596 6.912647 5.949624 5.389609 42 H 4.146555 2.666689 1.086079 2.177712 2.915330 43 H 3.904357 3.175874 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639115 3.741091 4.073770 3.658352 2.644541 22 C 3.098243 4.146147 4.664308 4.598903 3.857677 23 C 4.748981 5.607437 6.339022 6.638826 6.124096 24 C 4.809769 5.543477 5.970040 6.148289 5.720237 25 C 6.041483 6.588777 6.822958 7.024719 6.759736 26 C 7.159082 7.707334 8.050818 8.348231 8.088518 27 C 8.344852 8.780633 8.989573 9.289141 9.132430 28 C 8.572185 8.888462 8.870377 9.091359 9.043693 29 C 7.673841 7.948300 7.781434 7.900421 7.884846 30 C 6.367272 6.747504 6.681150 6.777102 6.655238 31 C 9.927144 10.166422 10.062776 10.287633 10.315216 32 H 5.548458 6.176950 6.868111 6.524762 5.706289 33 H 5.513146 6.114047 6.002589 4.919977 3.920979 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394926 4.392596 3.714906 2.709140 37 H 5.579773 6.383572 7.202147 7.607320 7.135652 38 H 7.262914 7.902131 8.425121 8.775510 8.434706 39 H 9.230582 9.676662 9.956439 10.306274 10.140986 40 H 8.131045 8.300756 7.946949 7.990745 8.072772 41 H 5.774520 6.114195 5.892972 5.864606 5.764151 42 H 4.309026 5.251013 5.278468 4.281193 2.974661 43 H 4.676383 5.872925 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093774 4.721088 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492800 5.521955 4.950452 3.765419 2.422056 30 C 5.133135 4.137118 3.768405 2.486306 1.400057 31 C 8.829804 7.727400 6.620243 5.705448 4.229660 32 H 6.295733 7.319566 9.048613 9.454146 10.879513 33 H 5.003220 6.456378 8.792678 8.603402 9.779680 34 H 2.953774 3.063596 4.300276 4.664214 5.988464 35 H 4.922226 5.323826 6.752774 6.298441 6.962183 36 H 1.085130 2.130199 4.480236 3.913996 4.953055 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288258 4.840342 2.737470 2.738096 2.162736 39 H 8.220317 6.865146 5.070784 4.653169 3.404471 40 H 6.953863 6.157732 5.889771 4.632817 3.404746 41 H 4.484833 3.744485 4.035274 2.679132 2.147664 42 H 2.758846 4.154229 6.486017 6.219159 7.372824 43 H 3.082749 4.119793 6.095449 6.159422 7.451189 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913058 13.228273 13.598825 12.713578 11.341189 33 H 11.051024 12.175631 12.169923 11.034649 9.786553 34 H 6.961559 8.220339 8.621873 7.868462 6.543208 35 H 8.143680 8.961612 8.749849 7.670237 6.702899 36 H 6.254991 7.325196 7.327613 6.258521 4.970862 37 H 2.922596 4.252580 5.282393 5.303585 4.304205 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735864 9.783574 8.717111 7.449062 43 H 8.517902 9.746551 10.031479 9.150080 7.832232 31 32 33 34 35 31 C 0.000000 32 H 15.006340 0.000000 33 H 13.458673 4.166948 0.000000 34 H 10.008341 5.504252 6.080750 0.000000 35 H 9.851830 7.882530 6.997004 4.191179 0.000000 36 H 8.645734 6.865469 4.864486 3.963299 5.177161 37 H 6.622024 9.745327 9.771020 5.005285 7.556355 38 H 4.582951 11.781793 11.257491 6.905982 8.587803 39 H 2.675670 14.045803 13.147909 9.025644 9.915803 40 H 2.676301 13.175523 11.220876 8.449655 7.757597 41 H 4.595917 10.706325 8.914767 6.106176 5.945023 42 H 11.092395 5.195673 2.573301 4.785174 6.271877 43 H 11.396388 4.810908 3.530614 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591400 2.279749 0.000000 39 H 8.313976 4.705975 2.453818 0.000000 40 H 6.590307 6.321179 4.956552 4.303159 0.000000 41 H 4.194371 4.776271 4.296246 4.955347 2.475364 42 H 2.491824 7.491432 8.824387 10.690021 8.997278 43 H 3.227437 6.971398 8.518700 10.596886 9.608723 41 42 43 41 H 0.000000 42 H 6.657310 0.000000 43 H 7.234692 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258407 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8519924612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8178450746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000001 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001304 -0.000000291 -0.000000121 2 9 -0.000000238 -0.000001667 0.000000039 3 9 -0.000001169 0.000001155 0.000000092 4 8 0.000001114 0.000000684 -0.000000129 5 1 0.000001218 0.000000774 -0.000000100 6 7 0.000000070 0.000002047 -0.000000031 7 7 0.000000861 0.000001462 -0.000000095 8 7 0.000000284 0.000001790 -0.000000032 9 7 0.000000064 -0.000000131 -0.000000012 10 7 -0.000001025 -0.000001936 0.000000126 11 6 0.000000640 0.000001624 -0.000000025 12 6 -0.000000170 0.000002061 0.000000008 13 6 0.000000252 0.000001743 -0.000000036 14 6 0.000000276 0.000000709 -0.000000052 15 6 -0.000000176 0.000000366 0.000000073 16 6 -0.000000005 -0.000000480 0.000000018 17 6 -0.000000505 -0.000001042 0.000000014 18 6 -0.000001282 -0.000000807 0.000000094 19 6 -0.000001494 -0.000000183 0.000000133 20 6 -0.000001069 0.000000417 0.000000109 21 6 0.000000078 0.000000609 -0.000000023 22 6 0.000000385 0.000000092 -0.000000018 23 6 0.000001220 -0.000000724 -0.000000120 24 6 0.000000478 -0.000000589 -0.000000039 25 6 0.000000185 -0.000000870 -0.000000023 26 6 0.000000643 -0.000001246 -0.000000045 27 6 0.000000332 -0.000001455 0.000000001 28 6 -0.000000451 -0.000001421 0.000000067 29 6 -0.000000924 -0.000001091 0.000000132 30 6 -0.000000599 -0.000000816 0.000000050 31 6 -0.000000726 -0.000001773 -0.000000019 32 1 0.000001057 0.000001450 -0.000000101 33 1 -0.000000706 0.000002378 0.000000068 34 1 0.000000608 -0.000000630 -0.000000060 35 1 -0.000001635 -0.000001359 0.000000166 36 1 -0.000000402 0.000000901 0.000000053 37 1 0.000001640 -0.000001049 -0.000000148 38 1 0.000001223 -0.000001281 -0.000000116 39 1 0.000000679 -0.000001776 -0.000000074 40 1 -0.000001484 -0.000001037 0.000000140 41 1 -0.000000935 -0.000000533 0.000000084 42 1 -0.000000310 0.000001897 0.000000018 43 1 0.000000698 0.000002032 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000018 Search for a local minimum. Step number 229 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -5.73D-11 DEPred=-2.41D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.03829750D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 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0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 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0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.686951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726221 5.241576 7.313073 2 9 0 -1.081854 8.017159 3.886796 3 9 0 3.941646 9.708354 4.064326 4 8 0 3.113919 5.632919 4.849588 5 1 0 3.282499 5.418423 3.910396 6 7 0 5.207454 7.486113 0.927574 7 7 0 4.350388 6.048701 2.434542 8 7 0 4.957714 7.084151 3.062228 9 7 0 2.066870 7.504842 8.473771 10 7 0 -0.539437 9.410679 15.374407 11 6 0 4.524256 6.338767 1.157636 12 6 0 5.457652 7.928359 2.149271 13 6 0 4.960710 7.154534 4.513460 14 6 0 3.562371 6.916850 5.053815 15 6 0 2.449997 8.030569 4.955208 16 6 0 1.092096 7.559603 4.616725 17 6 0 0.152591 8.435556 4.211228 18 6 0 0.395044 9.854178 4.354210 19 6 0 1.684716 10.264434 4.333322 20 6 0 2.693045 9.394715 4.472177 21 6 0 3.118939 7.538282 6.306807 22 6 0 2.337666 6.872038 7.368982 23 6 0 1.066129 5.465787 8.879126 24 6 0 1.345589 6.720385 9.345926 25 6 0 0.942363 7.281874 10.649964 26 6 0 0.409079 6.470531 11.659439 27 6 0 0.024227 7.012891 12.874889 28 6 0 0.175057 8.386303 13.099530 29 6 0 0.713357 9.206739 12.102139 30 6 0 1.092600 8.653099 10.889404 31 6 0 -0.219999 8.952804 14.357649 32 1 0 4.145281 5.699391 0.373738 33 1 0 5.983061 8.833422 2.414295 34 1 0 0.855995 6.507964 4.712345 35 1 0 -0.443599 10.491698 4.629314 36 1 0 3.764642 8.310650 6.711803 37 1 0 0.507905 4.673855 9.356453 38 1 0 0.300609 5.402588 11.506620 39 1 0 -0.386384 6.377472 13.651115 40 1 0 0.830827 10.269902 12.278321 41 1 0 1.509836 9.282257 10.112466 42 1 0 5.360170 8.120818 4.807219 43 1 0 5.603755 6.364764 4.909704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227669 0.000000 3 F 5.951014 5.303509 0.000000 4 O 2.854402 4.920984 4.232132 0.000000 5 H 3.745863 5.079525 4.343003 0.978013 0.000000 6 N 7.611276 6.970968 4.047201 4.816576 4.108286 7 N 5.598015 5.957611 4.026950 2.744846 1.927637 8 N 5.648656 6.166588 2.987144 2.949629 2.510057 9 N 2.566249 5.587242 5.273846 4.211307 5.162876 10 N 9.354129 11.584529 12.169086 11.763940 12.726698 11 C 6.849981 6.457073 4.488028 4.014696 3.157005 12 C 6.914277 6.766980 3.022266 4.248982 3.759339 13 C 4.686060 6.135912 2.786074 2.416388 2.488807 14 C 3.358904 4.913394 2.985871 1.375245 1.905524 15 C 3.723152 3.689940 2.415294 2.490116 2.933940 16 C 3.611878 2.338421 3.611400 2.802518 3.143473 17 C 4.722209 1.343193 3.999817 4.126953 4.357742 18 C 5.639416 2.402986 3.561416 5.045465 5.311337 19 C 5.840355 3.592150 2.339940 4.874432 5.120118 20 C 5.123866 4.060812 1.350450 3.804035 4.058811 21 C 2.868291 4.871595 3.227194 2.398733 3.203645 22 C 1.742239 5.012988 4.640925 2.912959 3.868789 23 C 1.714210 6.003890 7.032089 4.523114 5.440848 24 C 2.542488 6.113608 6.600209 4.952436 5.915379 25 C 3.988996 7.097784 7.632439 6.409296 7.373633 26 C 4.704901 8.064051 8.980438 7.375081 8.331335 27 C 6.080143 9.111410 10.011879 8.709534 9.670616 28 C 6.765981 9.305405 9.877749 9.180391 10.144195 29 C 6.299488 8.492922 8.676399 8.434120 9.383841 30 C 4.982982 7.359972 7.470764 7.048872 7.997834 31 C 8.196770 10.547843 11.128461 10.608481 11.571709 32 H 7.363139 6.710929 5.452861 4.593622 3.651203 33 H 7.417552 7.262753 2.766855 4.940228 4.603647 34 H 3.020732 2.591227 4.492623 2.425440 2.778156 35 H 6.282871 2.661211 4.490347 6.025960 6.335517 36 H 3.733082 5.617413 2.999006 3.325888 4.055283 37 H 2.445813 6.604707 8.071143 5.293670 6.157295 38 H 4.432169 8.173671 9.337264 7.230756 8.160547 39 H 6.776735 9.925431 11.033274 9.501229 10.452851 40 H 7.123165 8.896678 8.801264 9.049873 9.978463 41 H 4.920419 6.861216 6.532630 6.602169 7.519123 42 H 5.270193 6.508272 2.254854 3.352176 3.524762 43 H 4.698191 6.962336 3.828428 2.595862 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149695 0.000000 10 N 15.666578 14.235638 13.682878 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401111 12 C 1.323149 2.200119 1.340192 7.188607 14.596800 13 C 3.609627 2.432542 1.452941 4.917427 12.381517 14 C 4.478417 2.869712 2.437497 3.778671 11.382382 15 C 4.911398 3.727338 3.281421 3.578192 10.927082 16 C 5.527332 4.202525 4.193509 3.978692 11.037034 17 C 6.102087 5.145405 5.122080 4.764448 11.227036 18 C 6.364657 5.814768 5.491833 5.028436 11.068636 19 C 5.632750 5.337001 4.737340 4.990462 11.295190 20 C 4.746495 4.253769 3.529218 4.469504 11.371360 21 C 5.770681 4.327789 3.756943 2.409086 9.955448 22 C 7.078453 5.392368 5.045570 1.301664 8.877457 23 C 9.190183 7.256640 7.183303 2.307281 7.767154 24 C 9.293491 7.566188 7.257040 1.377053 6.865391 25 C 10.618737 8.979338 8.586960 2.459685 5.389610 26 C 11.799522 10.040448 9.745699 3.737185 4.831680 27 C 13.031812 11.342231 10.983292 4.876910 3.509230 28 C 13.201964 11.689301 11.194500 5.074798 2.595171 29 C 12.166690 10.801094 10.209796 4.230071 3.509818 30 C 10.841214 9.427660 8.869351 2.846574 4.832465 31 C 14.559373 13.095142 12.565314 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147455 33 H 2.151080 3.228111 2.128638 7.336138 14.520355 34 H 5.849484 4.196439 4.458585 4.075329 11.137888 35 H 7.393972 6.894894 6.575813 5.477556 10.799760 36 H 6.018211 4.873856 4.030771 2.576099 9.735290 37 H 10.051892 8.035405 8.076360 3.350222 7.729825 38 H 11.846282 9.955942 9.788975 4.091128 5.632961 39 H 13.943048 12.180174 11.882058 5.839034 3.491920 40 H 12.479735 11.274123 10.588511 4.862917 3.493084 41 H 10.062839 8.801996 8.150177 2.480889 5.648366 42 H 3.934185 3.308009 2.069213 4.966775 12.171055 43 H 4.155940 2.792357 2.085199 5.148971 12.511051 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612702 1.517837 0.000000 15 C 4.646106 4.114574 2.695600 1.577171 0.000000 16 C 5.023491 5.028160 3.891134 2.589680 1.476576 17 C 5.729957 5.714245 4.985015 3.826620 2.448590 18 C 6.294966 5.848123 5.306482 4.375992 2.812398 19 C 5.792998 4.945945 4.520627 3.905255 2.441833 20 C 4.866038 3.897325 3.187855 2.689580 1.467407 21 C 5.470623 4.786110 2.599130 1.467242 1.586395 22 C 6.606540 6.172156 3.887694 2.619525 2.679761 23 C 8.505419 8.404802 6.089226 4.792684 4.887774 24 C 8.791908 8.376163 6.050645 4.834763 4.713247 25 C 10.189392 9.647153 7.336212 6.189876 5.938329 26 C 11.280067 10.865388 8.500013 7.333261 7.179539 27 C 12.569755 12.058154 9.710944 8.584689 8.345141 28 C 12.873103 12.166499 9.906580 8.852498 8.463562 29 C 11.938608 11.099647 8.935301 7.939732 7.448349 30 C 10.575430 9.796370 7.606618 6.570269 6.119211 31 C 14.268199 13.502952 11.268610 10.247573 9.817601 32 H 1.080240 3.137377 4.463145 4.870843 5.412786 33 H 3.151286 1.079551 2.875824 4.062026 4.425308 34 H 5.110844 5.455467 4.160084 2.758308 2.217691 35 H 7.347038 6.895367 6.352689 5.385865 3.812645 36 H 5.942567 4.881509 2.756790 2.175434 2.211868 37 H 9.280281 9.329269 7.031061 5.733540 5.866021 38 H 11.216822 10.978825 8.584296 7.387203 7.378831 39 H 13.423968 12.994246 10.615648 9.476137 9.294976 40 H 12.359809 11.379279 9.330301 8.420082 7.827152 41 H 9.896456 8.990593 6.912641 5.949621 5.389613 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904358 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639115 3.741093 4.073772 3.658353 2.644541 22 C 3.098244 4.146149 4.664311 4.598905 3.857677 23 C 4.748980 5.607437 6.339023 6.638826 6.124095 24 C 4.809770 5.543480 5.970044 6.148291 5.720237 25 C 6.041484 6.588781 6.822963 7.024722 6.759737 26 C 7.159079 7.707331 8.050816 8.348230 8.088516 27 C 8.344850 8.780631 8.989572 9.289140 9.132429 28 C 8.572186 8.888467 8.870382 9.091361 9.043693 29 C 7.673847 7.948311 7.781446 7.900428 7.884848 30 C 6.367279 6.747516 6.681163 6.777109 6.655241 31 C 9.927145 10.166426 10.062781 10.287636 10.315216 32 H 5.548447 6.176933 6.868092 6.524746 5.706277 33 H 5.513153 6.114053 6.002595 4.919983 3.920986 34 H 1.082049 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394928 4.392598 3.714907 2.709140 37 H 5.579771 6.383571 7.202147 7.607319 7.135650 38 H 7.262907 7.902122 8.425114 8.775506 8.434703 39 H 9.230577 9.676656 9.956434 10.306270 10.140984 40 H 8.131054 8.300772 7.946966 7.990755 8.072775 41 H 5.774531 6.114215 5.892993 5.864619 5.764156 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721089 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409673 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950452 3.765420 2.422056 30 C 5.133134 4.137117 3.768405 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295729 7.319564 9.048612 9.454145 10.879511 33 H 5.003222 6.456381 8.792681 8.603405 9.779682 34 H 2.953774 3.063596 4.300274 4.664214 5.988465 35 H 4.922229 5.323830 6.752776 6.298447 6.962190 36 H 1.085130 2.130199 4.480236 3.913996 4.953055 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288261 4.840344 2.737469 2.738096 2.162736 39 H 8.220318 6.865147 5.070783 4.653169 3.404471 40 H 6.953861 6.157731 5.889772 4.632817 3.404746 41 H 4.484830 3.744484 4.035275 2.679132 2.147664 42 H 2.758846 4.154228 6.486017 6.219159 7.372823 43 H 3.082751 4.119795 6.095451 6.159424 7.451191 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913056 13.228271 13.598822 12.713574 11.341185 33 H 11.051028 12.175634 12.169925 11.034648 9.786552 34 H 6.961555 8.220335 8.621873 7.868467 6.543213 35 H 8.143679 8.961611 8.749857 7.670253 6.702916 36 H 6.254994 7.325198 7.327612 6.258517 4.970859 37 H 2.922594 4.252579 5.282394 5.303587 4.304206 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613343 9.735867 9.783573 8.717107 7.449058 43 H 8.517909 9.746557 10.031482 9.150078 7.832229 31 32 33 34 35 31 C 0.000000 32 H 15.006336 0.000000 33 H 13.458674 4.166948 0.000000 34 H 10.008341 5.504244 6.080756 0.000000 35 H 9.851838 7.882509 6.997010 4.191178 0.000000 36 H 8.645733 6.865466 4.864488 3.963299 5.177164 37 H 6.622025 9.745326 9.771023 5.005283 7.556355 38 H 4.582951 11.781793 11.257498 6.905974 8.587795 39 H 2.675670 14.045801 13.147914 9.025638 9.915798 40 H 2.676301 13.175518 11.220874 8.449663 7.757620 41 H 4.595917 10.706321 8.914765 6.106186 5.945050 42 H 11.092394 5.195673 2.573301 4.785175 6.271879 43 H 11.396391 4.810910 3.530610 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591405 2.279746 0.000000 39 H 8.313979 4.705974 2.453818 0.000000 40 H 6.590301 6.321181 4.956552 4.303159 0.000000 41 H 4.194363 4.776273 4.296246 4.955347 2.475364 42 H 2.491824 7.491433 8.824393 10.690026 8.997271 43 H 3.227440 6.971401 8.518711 10.596895 9.608718 41 42 43 41 H 0.000000 42 H 6.657301 0.000000 43 H 7.234685 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258409 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8521638452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8180164534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1773 1246. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2497 1745. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001323 -0.000000320 -0.000000115 2 9 -0.000000195 -0.000001657 0.000000043 3 9 -0.000001211 0.000001146 0.000000099 4 8 0.000001154 0.000000687 -0.000000101 5 1 0.000001212 0.000000769 -0.000000119 6 7 0.000000062 0.000002052 -0.000000026 7 7 0.000000917 0.000001477 -0.000000116 8 7 0.000000285 0.000001780 0.000000015 9 7 -0.000000022 -0.000000122 -0.000000003 10 7 -0.000000999 -0.000001978 0.000000056 11 6 0.000000677 0.000001554 -0.000000019 12 6 -0.000000250 0.000002092 -0.000000002 13 6 0.000000238 0.000001742 -0.000000053 14 6 0.000000217 0.000000661 -0.000000029 15 6 -0.000000166 0.000000470 -0.000000015 16 6 -0.000000028 -0.000000472 0.000000010 17 6 -0.000000557 -0.000001070 0.000000029 18 6 -0.000001236 -0.000000826 0.000000139 19 6 -0.000001467 -0.000000154 0.000000117 20 6 -0.000001087 0.000000421 0.000000107 21 6 0.000000152 0.000000570 -0.000000003 22 6 0.000000365 0.000000077 -0.000000040 23 6 0.000001233 -0.000000669 -0.000000141 24 6 0.000000491 -0.000000593 -0.000000007 25 6 0.000000172 -0.000000864 -0.000000014 26 6 0.000000680 -0.000001211 -0.000000118 27 6 0.000000348 -0.000001578 -0.000000011 28 6 -0.000000418 -0.000001496 -0.000000038 29 6 -0.000000898 -0.000001014 -0.000000008 30 6 -0.000000612 -0.000000877 0.000000032 31 6 -0.000000820 -0.000001625 0.000000291 32 1 0.000001062 0.000001448 -0.000000111 33 1 -0.000000703 0.000002383 0.000000073 34 1 0.000000606 -0.000000641 -0.000000063 35 1 -0.000001647 -0.000001342 0.000000162 36 1 -0.000000397 0.000000902 0.000000053 37 1 0.000001650 -0.000001052 -0.000000146 38 1 0.000001279 -0.000001285 -0.000000086 39 1 0.000000726 -0.000001783 -0.000000025 40 1 -0.000001541 -0.000001010 0.000000142 41 1 -0.000000984 -0.000000528 0.000000077 42 1 -0.000000308 0.000001905 0.000000028 43 1 0.000000700 0.000002032 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000051 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -1.46D-11 DEPred=-1.69D-12 R= 8.63D+00 Trust test= 8.63D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-7.10486555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59883 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 -0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 -0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 -0.00000 -0.00000 1.90549 A21 1.97550 -0.00000 0.00000 0.00000 0.00000 1.97550 A22 2.00423 0.00000 0.00000 0.00000 0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00831 A24 2.11406 -0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 -0.00000 0.00000 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2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02679 0.00000 0.00000 0.00000 0.00000 2.02679 A46 2.12883 0.00000 0.00000 -0.00001 -0.00001 2.12882 A47 1.92626 -0.00000 0.00000 0.00000 0.00000 1.92626 A48 1.94694 0.00000 0.00000 0.00000 0.00000 1.94695 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19515 -0.00000 0.00000 -0.00000 -0.00000 2.19515 A51 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A52 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A53 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A54 2.24906 -0.00000 0.00000 -0.00000 -0.00000 2.24906 A55 1.99707 -0.00000 0.00000 0.00000 0.00000 1.99707 A56 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A57 2.20781 -0.00000 0.00000 -0.00000 -0.00000 2.20780 A58 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A59 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A60 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10257 -0.00000 0.00000 -0.00000 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0.00001 0.00001 -2.58365 D41 2.44285 -0.00000 0.00000 0.00001 0.00001 2.44287 D42 -0.10807 -0.00000 0.00000 0.00001 0.00001 -0.10806 D43 0.08109 0.00000 0.00000 -0.00001 -0.00001 0.08108 D44 2.67796 0.00000 0.00000 -0.00000 -0.00000 2.67796 D45 -2.39948 0.00000 0.00000 -0.00001 -0.00001 -2.39948 D46 0.19740 0.00000 0.00000 -0.00000 -0.00000 0.19740 D47 -2.87576 -0.00000 0.00000 -0.00000 -0.00000 -2.87576 D48 0.28219 -0.00000 0.00000 -0.00000 -0.00000 0.28219 D49 -0.25463 0.00000 0.00000 -0.00000 -0.00000 -0.25463 D50 2.90332 0.00000 0.00000 0.00000 0.00000 2.90332 D51 2.30892 -0.00000 0.00000 0.00000 0.00000 2.30892 D52 -0.81632 0.00000 0.00000 0.00000 0.00000 -0.81632 D53 0.02165 0.00000 0.00000 0.00000 0.00000 0.02165 D54 3.06573 0.00000 0.00000 -0.00000 -0.00000 3.06573 D55 -2.54978 0.00000 0.00000 0.00000 0.00000 -2.54978 D56 0.49430 0.00000 0.00000 -0.00000 -0.00000 0.49430 D57 1.17623 0.00000 0.00000 0.00000 0.00000 1.17624 D58 -2.06287 0.00000 0.00000 0.00000 0.00000 -2.06287 D59 -0.23587 0.00000 0.00000 -0.00000 -0.00000 -0.23587 D60 -2.57319 0.00000 0.00000 0.00000 0.00000 -2.57319 D61 2.28093 0.00000 0.00000 -0.00000 -0.00000 2.28093 D62 -0.05639 0.00000 0.00000 -0.00000 -0.00000 -0.05640 D63 3.12898 0.00000 0.00000 0.00000 0.00000 3.12899 D64 -0.20703 0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D66 2.91803 0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.84899 0.00000 0.00000 0.00000 0.00000 -2.84899 D68 0.46128 0.00000 0.00000 -0.00000 -0.00000 0.46128 D69 0.48345 0.00000 0.00000 0.00000 0.00000 0.48346 D70 -2.48946 0.00000 0.00000 0.00000 0.00000 -2.48946 D71 -0.25036 -0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71138 -0.00000 0.00000 -0.00000 -0.00000 2.71138 D73 2.79354 0.00000 0.00000 0.00000 0.00000 2.79354 D74 -0.24760 0.00000 0.00000 0.00000 0.00000 -0.24760 D75 -0.05205 0.00000 0.00000 0.00006 0.00006 -0.05199 D76 3.07272 0.00000 0.00000 0.00005 0.00005 3.07277 D77 1.28435 0.00000 0.00000 0.00005 0.00005 1.28441 D78 -1.87407 0.00000 0.00000 0.00005 0.00005 -1.87402 D79 -2.66981 0.00000 0.00000 0.00005 0.00005 -2.66976 D80 0.45496 0.00000 0.00000 0.00004 0.00004 0.45500 D81 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D82 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D83 -3.12199 0.00000 0.00000 0.00001 0.00001 -3.12198 D84 0.00948 0.00000 0.00000 0.00001 0.00001 0.00948 D85 -2.95253 0.00000 0.00000 0.00008 0.00008 -2.95245 D86 0.18966 0.00000 0.00000 0.00008 0.00008 0.18975 D87 0.19961 0.00000 0.00000 0.00009 0.00009 0.19970 D88 -2.94138 0.00000 0.00000 0.00008 0.00008 -2.94130 D89 -3.13201 -0.00000 0.00000 0.00000 0.00000 -3.13201 D90 0.02181 0.00000 0.00000 0.00001 0.00001 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00001 0.00001 -3.12038 D93 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 0.00000 -0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00001 -0.00001 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-5.196459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726269 5.241551 7.313088 2 9 0 -1.081851 8.017255 3.886884 3 9 0 3.941689 9.708343 4.064333 4 8 0 3.113892 5.632916 4.849566 5 1 0 3.282469 5.418422 3.910373 6 7 0 5.207427 7.486094 0.927553 7 7 0 4.350366 6.048680 2.434520 8 7 0 4.957701 7.084125 3.062207 9 7 0 2.066878 7.504834 8.473764 10 7 0 -0.539520 9.410690 15.374363 11 6 0 4.524225 6.338750 1.157614 12 6 0 5.457636 7.928334 2.149249 13 6 0 4.960710 7.154499 4.513439 14 6 0 3.562372 6.916835 5.053806 15 6 0 2.450021 8.030582 4.955229 16 6 0 1.092104 7.559647 4.616766 17 6 0 0.152609 8.435623 4.211296 18 6 0 0.395095 9.854239 4.354286 19 6 0 1.684775 10.264467 4.333377 20 6 0 2.693089 9.394726 4.472206 21 6 0 3.118972 7.538261 6.306811 22 6 0 2.337692 6.872023 7.368985 23 6 0 1.066166 5.465767 8.879135 24 6 0 1.345604 6.720374 9.345923 25 6 0 0.942359 7.281869 10.649952 26 6 0 0.409174 6.470510 11.659466 27 6 0 0.024301 7.012874 12.874908 28 6 0 0.175012 8.386307 13.099500 29 6 0 0.713214 9.206760 12.102070 30 6 0 1.092479 8.653116 10.889345 31 6 0 -0.220065 8.952812 14.357611 32 1 0 4.145242 5.699379 0.373717 33 1 0 5.983051 8.833393 2.414273 34 1 0 0.855983 6.508012 4.712382 35 1 0 -0.443529 10.491774 4.629413 36 1 0 3.764699 8.310608 6.711809 37 1 0 0.507947 4.673835 9.356466 38 1 0 0.300803 5.402551 11.506684 39 1 0 -0.386230 6.377443 13.651166 40 1 0 0.830591 10.269940 12.278216 41 1 0 1.509641 9.282285 10.112376 42 1 0 5.360188 8.120776 4.807200 43 1 0 5.603747 6.364718 4.909673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227709 0.000000 3 F 5.951027 5.303510 0.000000 4 O 2.854400 4.920985 4.232133 0.000000 5 H 3.745865 5.079545 4.343005 0.978013 0.000000 6 N 7.611274 6.970997 4.047206 4.816570 4.108278 7 N 5.598014 5.957653 4.026964 2.744845 1.927633 8 N 5.648648 6.166605 2.987149 2.949626 2.510051 9 N 2.566250 5.587177 5.273846 4.211310 5.162879 10 N 9.354126 11.584383 12.169083 11.763942 12.726699 11 C 6.849982 6.457119 4.488042 4.014692 3.156999 12 C 6.914270 6.766991 3.022263 4.248976 3.759331 13 C 4.686044 6.135916 2.786076 2.416389 2.488804 14 C 3.358899 4.913394 2.985876 1.375244 1.905524 15 C 3.723172 3.689941 2.415295 2.490119 2.933951 16 C 3.611909 2.338421 3.611400 2.802520 3.143491 17 C 4.722247 1.343193 3.999817 4.126955 4.357761 18 C 5.639452 2.402986 3.561416 5.045467 5.311352 19 C 5.840384 3.592150 2.339940 4.874433 5.120129 20 C 5.123887 4.060813 1.350450 3.804036 4.058820 21 C 2.868290 4.871590 3.227201 2.398735 3.203648 22 C 1.742240 5.012968 4.640931 2.912961 3.868792 23 C 1.714210 6.003886 7.032098 4.523113 5.440849 24 C 2.542487 6.113554 6.600212 4.952437 5.915380 25 C 3.988995 7.097698 7.632439 6.409297 7.373634 26 C 4.704900 8.064032 8.980438 7.375080 8.331336 27 C 6.080142 9.111362 10.011878 8.709533 9.670616 28 C 6.765979 9.305278 9.877746 9.180392 10.144195 29 C 6.299485 8.492729 8.676396 8.434123 9.383841 30 C 4.982979 7.359788 7.470762 7.048875 7.997833 31 C 8.196767 10.547704 11.128459 10.608483 11.571709 32 H 7.363145 6.710991 5.452878 4.593618 3.651198 33 H 7.417540 7.262748 2.766839 4.940221 4.603638 34 H 3.020760 2.591228 4.492623 2.425442 2.778176 35 H 6.282912 2.661211 4.490347 6.025962 6.335534 36 H 3.733074 5.617411 2.999019 3.325888 4.055284 37 H 2.445814 6.604714 8.071154 5.293669 6.157298 38 H 4.432169 8.173724 9.337263 7.230750 8.160547 39 H 6.776735 9.925425 11.033274 9.501228 10.452852 40 H 7.123162 8.896430 8.801260 9.049878 9.978463 41 H 4.920414 6.860968 6.532626 6.602173 7.519122 42 H 5.270178 6.508269 2.254853 3.352177 3.524759 43 H 4.698163 6.962341 3.828429 2.595866 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618698 6.149700 0.000000 10 N 15.666582 14.235646 13.682892 7.618652 0.000000 11 C 1.355024 1.320930 2.090683 7.805406 15.401112 12 C 1.323149 2.200119 1.340192 7.188608 14.596811 13 C 3.609627 2.432542 1.452941 4.917436 12.381542 14 C 4.478418 2.869718 2.437498 3.778672 11.382387 15 C 4.911408 3.727360 3.281428 3.578170 10.927049 16 C 5.527349 4.202557 4.193521 3.978646 11.036958 17 C 6.102111 5.145443 5.122096 4.764392 11.226926 18 C 6.364680 5.814804 5.491847 5.028386 11.068528 19 C 5.632768 5.337030 4.737352 4.990429 11.295122 20 C 4.746508 4.253792 3.529227 4.469486 11.371326 21 C 5.770684 4.327796 3.756944 2.409088 9.955453 22 C 7.078454 5.392373 5.045570 1.301664 8.877458 23 C 9.190181 7.256640 7.183299 2.307281 7.767150 24 C 9.293490 7.566191 7.257041 1.377053 6.865390 25 C 10.618737 8.979342 8.586965 2.459685 5.389610 26 C 11.799517 10.040446 9.745691 3.737179 4.831680 27 C 13.031808 11.342231 10.983288 4.876906 3.509229 28 C 13.201966 11.689306 11.194510 5.074799 2.595171 29 C 12.166696 10.801104 10.209818 4.230078 3.509819 30 C 10.841219 9.427670 8.869372 2.846582 4.832466 31 C 14.559375 13.095149 12.565326 6.476605 1.159951 32 H 2.151121 2.100237 3.131387 8.555117 16.147451 33 H 2.151080 3.228110 2.128638 7.336137 14.520369 34 H 5.849499 4.196469 4.458596 4.075282 11.137810 35 H 7.393997 6.894930 6.575827 5.477499 10.799625 36 H 6.018215 4.873861 4.030771 2.576112 9.735313 37 H 10.051890 8.035404 8.076355 3.350222 7.729816 38 H 11.846271 9.955933 9.788952 4.091115 5.632962 39 H 13.943043 12.180171 11.882048 5.839027 3.491918 40 H 12.479745 11.274138 10.588545 4.862927 3.493085 41 H 10.062848 8.802010 8.150209 2.480906 5.648367 42 H 3.934186 3.308010 2.069213 4.966787 12.171087 43 H 4.155940 2.792351 2.085198 5.148986 12.511091 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054584 3.612700 1.517837 0.000000 15 C 4.646126 4.114574 2.695600 1.577173 0.000000 16 C 5.023522 5.028165 3.891136 2.589679 1.476576 17 C 5.729998 5.714253 4.985018 3.826621 2.448591 18 C 6.295005 5.848130 5.306484 4.375994 2.812398 19 C 5.793030 4.945949 4.520628 3.905257 2.441833 20 C 4.866062 3.897326 3.187855 2.689583 1.467407 21 C 5.470630 4.786108 2.599126 1.467242 1.586395 22 C 6.606544 6.172154 3.887694 2.619524 2.679757 23 C 8.505419 8.404797 6.089220 4.792681 4.887778 24 C 8.791909 8.376162 6.050649 4.834762 4.713234 25 C 10.189392 9.647155 7.336223 6.189877 5.938307 26 C 11.280066 10.865378 8.500002 7.333254 7.179532 27 C 12.569754 12.058149 9.710940 8.584685 8.345128 28 C 12.873103 12.166505 9.906599 8.852500 8.463532 29 C 11.938609 11.099665 8.935341 7.939741 7.448304 30 C 10.575431 9.796386 7.606657 6.570278 6.119167 31 C 14.268200 13.502961 11.268633 10.247577 9.817570 32 H 1.080240 3.137377 4.463145 4.870848 5.412811 33 H 3.151287 1.079551 2.875824 4.062021 4.425298 34 H 5.110873 5.455472 4.160085 2.758306 2.217691 35 H 7.347080 6.895374 6.352689 5.385866 3.812645 36 H 5.942573 4.881508 2.756785 2.175434 2.211869 37 H 9.280281 9.329264 7.031053 5.733537 5.866029 38 H 11.216818 10.978802 8.584261 7.387187 7.378838 39 H 13.423967 12.994234 10.615632 9.476128 9.294973 40 H 12.359812 11.379307 9.330360 8.420097 7.827095 41 H 9.896457 8.990619 6.912702 5.949638 5.389550 42 H 4.146555 2.666689 1.086079 2.177712 2.915325 43 H 3.904354 3.175875 1.092818 2.119627 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388956 1.353514 0.000000 20 C 2.439583 2.728001 2.346452 1.338813 0.000000 21 C 2.639110 3.741089 4.073771 3.658355 2.644544 22 C 3.098229 4.146134 4.664301 4.598901 3.857677 23 C 4.748979 5.607438 6.339029 6.638834 6.124102 24 C 4.809737 5.543438 5.970009 6.148272 5.720227 25 C 6.041434 6.588714 6.822902 7.024685 6.759717 26 C 7.159067 7.707317 8.050806 8.348224 8.088512 27 C 8.344823 8.780595 8.989540 9.289122 9.132418 28 C 8.572118 8.888370 8.870289 9.091303 9.043663 29 C 7.673742 7.948160 7.781297 7.900333 7.884800 30 C 6.367175 6.747369 6.681020 6.777018 6.655194 31 C 9.927072 10.166321 10.062679 10.287571 10.315183 32 H 5.548487 6.176986 6.868144 6.524787 5.706307 33 H 5.513145 6.114047 6.002586 4.919971 3.920973 34 H 1.082050 2.112227 3.396746 3.865424 3.430125 35 H 3.309939 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394927 4.392601 3.714914 2.709148 37 H 5.579777 6.383580 7.202161 7.607333 7.135661 38 H 7.262933 7.902163 8.425154 8.775531 8.434713 39 H 9.230572 9.676652 9.956433 10.306270 10.140982 40 H 8.130922 8.300577 7.946768 7.990627 8.072713 41 H 5.774387 6.114010 5.892787 5.864485 5.764088 42 H 4.309022 5.251010 5.278463 4.281189 2.974657 43 H 4.676385 5.872928 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093768 4.721083 3.028430 2.508349 1.400610 27 C 7.279623 5.973843 4.409674 3.779568 2.421903 28 C 7.451624 6.309441 5.209145 4.270242 2.794439 29 C 6.492810 5.521958 4.950446 3.765419 2.422056 30 C 5.133146 4.137122 3.768398 2.486305 1.400057 31 C 8.829808 7.727400 6.620240 5.705447 4.229659 32 H 6.295738 7.319570 9.048614 9.454146 10.879510 33 H 5.003216 6.456376 8.792673 8.603402 9.779684 34 H 2.953766 3.063577 4.300266 4.664175 5.988411 35 H 4.922227 5.323819 6.752782 6.298406 6.962117 36 H 1.085130 2.130201 4.480235 3.914003 4.953067 37 H 4.931814 3.482826 1.080097 2.211358 2.943410 38 H 6.288244 4.840332 2.737478 2.738094 2.162735 39 H 8.220309 6.865141 5.070787 4.653168 3.404471 40 H 6.953878 6.157738 5.889764 4.632817 3.404746 41 H 4.484851 3.744493 4.035265 2.679132 2.147664 42 H 2.758842 4.154228 6.486012 6.219165 7.372838 43 H 3.082743 4.119792 6.095440 6.159430 7.451209 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425905 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913059 13.228273 13.598819 12.713568 11.341179 33 H 11.051014 12.175626 12.169933 11.034672 9.786574 34 H 6.961539 8.220305 8.621802 7.868362 6.543109 35 H 8.143667 8.961573 8.749741 7.670066 6.702740 36 H 6.254983 7.325195 7.327631 6.258559 4.970903 37 H 2.922602 4.252581 5.282386 5.303572 4.304192 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147480 41 H 3.392726 3.871439 3.392185 2.144501 1.083309 42 H 8.613331 9.735864 9.783599 8.717159 7.449108 43 H 8.517892 9.746553 10.031513 9.150142 7.832291 31 32 33 34 35 31 C 0.000000 32 H 15.006333 0.000000 33 H 13.458686 4.166948 0.000000 34 H 10.008266 5.504282 6.080751 0.000000 35 H 9.851710 7.882564 6.997000 4.191178 0.000000 36 H 8.645754 6.865474 4.864484 3.963293 5.177166 37 H 6.622016 9.745329 9.771015 5.005283 7.556372 38 H 4.582952 11.781798 11.257467 6.905998 8.587845 39 H 2.675669 14.045806 13.147897 9.025630 9.915797 40 H 2.676301 13.175508 11.220912 8.449532 7.757369 41 H 4.595918 10.706310 8.914801 6.106046 5.944798 42 H 11.092424 5.195674 2.573301 4.785171 6.271872 43 H 11.396428 4.810905 3.530616 4.754021 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591373 2.279774 0.000000 39 H 8.313965 4.705983 2.453820 0.000000 40 H 6.590361 6.321163 4.956552 4.303159 0.000000 41 H 4.194436 4.776254 4.296245 4.955347 2.475365 42 H 2.491818 7.491427 8.824353 10.690008 8.997346 43 H 3.227426 6.971387 8.518658 10.596872 9.608808 41 42 43 41 H 0.000000 42 H 6.657380 0.000000 43 H 7.234779 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258420 0.0643665 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8527318952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185844903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000046 0.000046 -0.000029 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2028 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2704 2503. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001374 -0.000000154 -0.000000108 2 9 -0.000000333 -0.000001704 -0.000000005 3 9 -0.000001387 0.000001046 0.000000193 4 8 0.000000921 0.000000436 0.000000002 5 1 0.000001219 0.000000870 -0.000000125 6 7 -0.000000085 0.000001928 0.000000006 7 7 0.000000954 0.000001397 -0.000000034 8 7 0.000000108 0.000001782 -0.000000178 9 7 0.000000141 -0.000000165 0.000000091 10 7 -0.000001019 -0.000001942 0.000000096 11 6 0.000000681 0.000001763 -0.000000185 12 6 0.000000040 0.000002050 0.000000200 13 6 0.000000180 0.000001550 0.000000007 14 6 0.000000926 0.000001583 -0.000000123 15 6 -0.000000482 -0.000000192 -0.000000022 16 6 0.000000099 -0.000000543 -0.000000023 17 6 -0.000000423 -0.000000757 0.000000103 18 6 -0.000001377 -0.000001062 0.000000073 19 6 -0.000001388 -0.000000188 0.000000219 20 6 -0.000000711 0.000000645 -0.000000030 21 6 -0.000000404 0.000000471 0.000000156 22 6 0.000000553 0.000000001 -0.000000146 23 6 0.000001117 -0.000000700 -0.000000034 24 6 0.000000490 -0.000000610 -0.000000073 25 6 0.000000207 -0.000000864 -0.000000033 26 6 0.000000611 -0.000001203 0.000000042 27 6 0.000000347 -0.000001462 -0.000000095 28 6 -0.000000457 -0.000001363 0.000000120 29 6 -0.000000928 -0.000001204 0.000000177 30 6 -0.000000589 -0.000000751 0.000000068 31 6 -0.000000712 -0.000001795 -0.000000090 32 1 0.000001030 0.000001452 -0.000000109 33 1 -0.000000702 0.000002399 0.000000003 34 1 0.000000582 -0.000000638 -0.000000030 35 1 -0.000001653 -0.000001307 0.000000137 36 1 -0.000000424 0.000000974 -0.000000048 37 1 0.000001647 -0.000001085 -0.000000165 38 1 0.000001191 -0.000001306 -0.000000132 39 1 0.000000665 -0.000001782 -0.000000080 40 1 -0.000001476 -0.000001017 0.000000132 41 1 -0.000000922 -0.000000527 0.000000104 42 1 -0.000000280 0.000001933 0.000000021 43 1 0.000000670 0.000002040 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000895 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 0.000000063 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 5.14D-11 DEPred=-5.20D-11 R=-9.89D-01 Trust test=-9.89D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-7.08123465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54432 0.45568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59883 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 -0.00000 0.00000 -0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.041045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726252 5.241561 7.313083 2 9 0 -1.081853 8.017213 3.886848 3 9 0 3.941670 9.708346 4.064330 4 8 0 3.113905 5.632917 4.849577 5 1 0 3.282481 5.418423 3.910384 6 7 0 5.207438 7.486103 0.927561 7 7 0 4.350371 6.048692 2.434528 8 7 0 4.957706 7.084137 3.062215 9 7 0 2.066877 7.504837 8.473768 10 7 0 -0.539490 9.410686 15.374380 11 6 0 4.524234 6.338761 1.157622 12 6 0 5.457645 7.928344 2.149258 13 6 0 4.960711 7.154514 4.513447 14 6 0 3.562373 6.916841 5.053810 15 6 0 2.450011 8.030576 4.955220 16 6 0 1.092101 7.559627 4.616749 17 6 0 0.152601 8.435593 4.211268 18 6 0 0.395073 9.854212 4.354254 19 6 0 1.684750 10.264452 4.333353 20 6 0 2.693071 9.394720 4.472193 21 6 0 3.118959 7.538270 6.306810 22 6 0 2.337683 6.872029 7.368985 23 6 0 1.066153 5.465775 8.879133 24 6 0 1.345600 6.720378 9.345925 25 6 0 0.942362 7.281872 10.649958 26 6 0 0.409132 6.470520 11.659454 27 6 0 0.024267 7.012882 12.874899 28 6 0 0.175030 8.386306 13.099512 29 6 0 0.713276 9.206751 12.102100 30 6 0 1.092533 8.653108 10.889371 31 6 0 -0.220040 8.952810 14.357626 32 1 0 4.145251 5.699389 0.373725 33 1 0 5.983060 8.833403 2.414282 34 1 0 0.855988 6.507990 4.712368 35 1 0 -0.443559 10.491741 4.629370 36 1 0 3.764675 8.310627 6.711806 37 1 0 0.507932 4.673843 9.356461 38 1 0 0.300718 5.402567 11.506656 39 1 0 -0.386300 6.377456 13.651143 40 1 0 0.830693 10.269923 12.278261 41 1 0 1.509728 9.282272 10.112416 42 1 0 5.360182 8.120794 4.807207 43 1 0 5.603751 6.364737 4.909685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227693 0.000000 3 F 5.951021 5.303510 0.000000 4 O 2.854400 4.920985 4.232132 0.000000 5 H 3.745863 5.079535 4.343003 0.978013 0.000000 6 N 7.611275 6.970985 4.047203 4.816574 4.108283 7 N 5.598013 5.957630 4.026954 2.744846 1.927635 8 N 5.648651 6.166597 2.987146 2.949628 2.510054 9 N 2.566249 5.587205 5.273846 4.211308 5.162877 10 N 9.354127 11.584442 12.169085 11.763941 12.726697 11 C 6.849981 6.457095 4.488032 4.014694 3.157003 12 C 6.914274 6.766989 3.022265 4.248979 3.759335 13 C 4.686051 6.135915 2.786075 2.416389 2.488805 14 C 3.358901 4.913395 2.985873 1.375245 1.905524 15 C 3.723163 3.689940 2.415295 2.490117 2.933945 16 C 3.611896 2.338421 3.611400 2.802519 3.143481 17 C 4.722231 1.343193 3.999817 4.126954 4.357751 18 C 5.639437 2.402986 3.561416 5.045466 5.311344 19 C 5.840372 3.592150 2.339940 4.874432 5.120122 20 C 5.123878 4.060813 1.350450 3.804035 4.058814 21 C 2.868290 4.871593 3.227197 2.398734 3.203646 22 C 1.742240 5.012977 4.640928 2.912960 3.868790 23 C 1.714210 6.003887 7.032094 4.523112 5.440847 24 C 2.542488 6.113577 6.600211 4.952436 5.915379 25 C 3.988996 7.097733 7.632439 6.409296 7.373633 26 C 4.704900 8.064037 8.980438 7.375080 8.331335 27 C 6.080142 9.111379 10.011879 8.709533 9.670615 28 C 6.765980 9.305330 9.877748 9.180391 10.144194 29 C 6.299487 8.492811 8.676398 8.434121 9.383840 30 C 4.982980 7.359867 7.470763 7.048873 7.997833 31 C 8.196768 10.547760 11.128460 10.608482 11.571708 32 H 7.363141 6.710958 5.452866 4.593620 3.651201 33 H 7.417546 7.262755 2.766850 4.940225 4.603644 34 H 3.020748 2.591228 4.492624 2.425441 2.778166 35 H 6.282895 2.661211 4.490347 6.025961 6.335525 36 H 3.733078 5.617411 2.999013 3.325888 4.055283 37 H 2.445814 6.604711 8.071149 5.293668 6.157295 38 H 4.432169 8.173698 9.337264 7.230752 8.160546 39 H 6.776735 9.925423 11.033274 9.501228 10.452851 40 H 7.123163 8.896536 8.801262 9.049875 9.978462 41 H 4.920416 6.861076 6.532628 6.602170 7.519122 42 H 5.270184 6.508271 2.254854 3.352176 3.524761 43 H 4.698175 6.962339 3.828428 2.595864 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173660 6.618695 6.149698 0.000000 10 N 15.666581 14.235642 13.682887 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401110 12 C 1.323149 2.200119 1.340192 7.188608 14.596808 13 C 3.609627 2.432542 1.452941 4.917432 12.381533 14 C 4.478418 2.869714 2.437497 3.778672 11.382385 15 C 4.911404 3.727347 3.281424 3.578180 10.927063 16 C 5.527342 4.202539 4.193515 3.978666 11.036989 17 C 6.102101 5.145422 5.122088 4.764416 11.226970 18 C 6.364669 5.814783 5.491839 5.028408 11.068573 19 C 5.632759 5.337013 4.737345 4.990444 11.295150 20 C 4.746501 4.253778 3.529222 4.469494 11.371340 21 C 5.770683 4.327792 3.756943 2.409087 9.955451 22 C 7.078454 5.392370 5.045570 1.301664 8.877458 23 C 9.190183 7.256639 7.183301 2.307281 7.767152 24 C 9.293491 7.566189 7.257041 1.377053 6.865390 25 C 10.618737 8.979340 8.586963 2.459685 5.389610 26 C 11.799520 10.040446 9.745695 3.737182 4.831680 27 C 13.031810 11.342230 10.983290 4.876908 3.509229 28 C 13.201965 11.689303 11.194506 5.074799 2.595171 29 C 12.166694 10.801099 10.209809 4.230075 3.509819 30 C 10.841217 9.427664 8.869363 2.846579 4.832466 31 C 14.559375 13.095145 12.565322 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147451 33 H 2.151080 3.228111 2.128638 7.336140 14.520366 34 H 5.849494 4.196453 4.458591 4.075302 11.137841 35 H 7.393985 6.894909 6.575820 5.477524 10.799681 36 H 6.018213 4.873858 4.030771 2.576107 9.735304 37 H 10.051891 8.035403 8.076357 3.350222 7.729820 38 H 11.846276 9.955936 9.788963 4.091120 5.632962 39 H 13.943046 12.180171 11.882053 5.839030 3.491919 40 H 12.479741 11.274130 10.588531 4.862923 3.493084 41 H 10.062844 8.802003 8.150195 2.480898 5.648367 42 H 3.934185 3.308009 2.069213 4.966782 12.171075 43 H 4.155939 2.792355 2.085199 5.148980 12.511077 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054582 3.612702 1.517837 0.000000 15 C 4.646115 4.114576 2.695600 1.577172 0.000000 16 C 5.023506 5.028165 3.891135 2.589680 1.476576 17 C 5.729976 5.714252 4.985017 3.826620 2.448591 18 C 6.294983 5.848128 5.306483 4.375993 2.812398 19 C 5.793012 4.945949 4.520627 3.905256 2.441833 20 C 4.866048 3.897327 3.187855 2.689581 1.467407 21 C 5.470626 4.786110 2.599128 1.467242 1.586395 22 C 6.606542 6.172156 3.887694 2.619524 2.679759 23 C 8.505419 8.404800 6.089222 4.792682 4.887776 24 C 8.791908 8.376163 6.050648 4.834763 4.713240 25 C 10.189391 9.647155 7.336219 6.189877 5.938316 26 C 11.280066 10.865384 8.500008 7.333257 7.179534 27 C 12.569754 12.058153 9.710943 8.584687 8.345133 28 C 12.873102 12.166504 9.906592 8.852499 8.463544 29 C 11.938608 11.099659 8.935325 7.939737 7.448324 30 C 10.575429 9.796380 7.606641 6.570274 6.119186 31 C 14.268198 13.502959 11.268625 10.247576 9.817583 32 H 1.080240 3.137377 4.463145 4.870845 5.412797 33 H 3.151286 1.079551 2.875824 4.062024 4.425306 34 H 5.110859 5.455472 4.160085 2.758307 2.217691 35 H 7.347057 6.895373 6.352689 5.385865 3.812645 36 H 5.942570 4.881509 2.756788 2.175434 2.211869 37 H 9.280280 9.329267 7.031056 5.733538 5.866025 38 H 11.216819 10.978813 8.584277 7.387194 7.378835 39 H 13.423967 12.994241 10.615640 9.476132 9.294974 40 H 12.359809 11.379296 9.330335 8.420091 7.827120 41 H 9.896455 8.990609 6.912676 5.949631 5.389577 42 H 4.146555 2.666689 1.086079 2.177712 2.915328 43 H 3.904357 3.175873 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741091 4.073772 3.658354 2.644543 22 C 3.098236 4.146141 4.664306 4.598903 3.857677 23 C 4.748979 5.607437 6.339027 6.638831 6.124099 24 C 4.809751 5.543456 5.970025 6.148281 5.720231 25 C 6.041455 6.588742 6.822928 7.024701 6.759726 26 C 7.159071 7.707321 8.050809 8.348226 8.088513 27 C 8.344833 8.780608 8.989552 9.289129 9.132422 28 C 8.572146 8.888409 8.870328 9.091327 9.043676 29 C 7.673786 7.948224 7.781361 7.900374 7.884821 30 C 6.367219 6.747432 6.681082 6.777058 6.655215 31 C 9.927102 10.166364 10.062721 10.287598 10.315197 32 H 5.548466 6.176957 6.868115 6.524762 5.706289 33 H 5.513153 6.114055 6.002595 4.919981 3.920983 34 H 1.082050 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394927 4.392599 3.714911 2.709144 37 H 5.579774 6.383576 7.202155 7.607327 7.135657 38 H 7.262920 7.902143 8.425135 8.775519 8.434708 39 H 9.230572 9.676651 9.956431 10.306269 10.140982 40 H 8.130978 8.300660 7.946853 7.990682 8.072740 41 H 5.774450 6.114099 5.892877 5.864544 5.764118 42 H 4.309025 5.251012 5.278466 4.281192 2.974660 43 H 4.676383 5.872926 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794439 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768401 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295733 7.319566 9.048612 9.454144 10.879509 33 H 5.003221 6.456380 8.792678 8.603405 9.779685 34 H 2.953770 3.063585 4.300269 4.664191 5.988433 35 H 4.922228 5.323824 6.752780 6.298424 6.962148 36 H 1.085130 2.130200 4.480236 3.914000 4.953063 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288252 4.840338 2.737474 2.738095 2.162735 39 H 8.220313 6.865144 5.070785 4.653168 3.404471 40 H 6.953871 6.157735 5.889768 4.632817 3.404746 41 H 4.484842 3.744489 4.035270 2.679132 2.147664 42 H 2.758844 4.154228 6.486015 6.219163 7.372832 43 H 3.082747 4.119794 6.095445 6.159428 7.451202 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913056 13.228270 13.598818 12.713568 11.341180 33 H 11.051022 12.175632 12.169933 11.034665 9.786567 34 H 6.961544 8.220315 8.621831 7.868406 6.543153 35 H 8.143671 8.961588 8.749789 7.670146 6.702817 36 H 6.254989 7.325197 7.327624 6.258542 4.970884 37 H 2.922599 4.252580 5.282389 5.303579 4.304198 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735867 9.783590 8.717138 7.449087 43 H 8.517901 9.746557 10.031502 9.150116 7.832265 31 32 33 34 35 31 C 0.000000 32 H 15.006332 0.000000 33 H 13.458684 4.166948 0.000000 34 H 10.008296 5.504263 6.080757 0.000000 35 H 9.851763 7.882533 6.997009 4.191179 0.000000 36 H 8.645746 6.865470 4.864487 3.963295 5.177164 37 H 6.622020 9.745327 9.771020 5.005282 7.556365 38 H 4.582951 11.781795 11.257482 6.905985 8.587822 39 H 2.675669 14.045802 13.147907 9.025631 9.915795 40 H 2.676301 13.175510 11.220898 8.449587 7.757477 41 H 4.595917 10.706313 8.914788 6.106106 5.944908 42 H 11.092413 5.195673 2.573301 4.785173 6.271875 43 H 11.396414 4.810908 3.530612 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591388 2.279761 0.000000 39 H 8.313972 4.705979 2.453819 0.000000 40 H 6.590335 6.321171 4.956552 4.303159 0.000000 41 H 4.194404 4.776263 4.296245 4.955347 2.475364 42 H 2.491821 7.491429 8.824372 10.690018 8.997315 43 H 3.227434 6.971393 8.518683 10.596885 9.608771 41 42 43 41 H 0.000000 42 H 6.657347 0.000000 43 H 7.234739 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258417 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525907993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184433977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000025 -0.000023 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1799 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3231 1110. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001343 -0.000000242 -0.000000105 2 9 -0.000000267 -0.000001686 0.000000015 3 9 -0.000001226 0.000001126 0.000000116 4 8 0.000001067 0.000000573 -0.000000055 5 1 0.000001201 0.000000792 -0.000000141 6 7 0.000000012 0.000001990 0.000000031 7 7 0.000000861 0.000001443 -0.000000079 8 7 0.000000279 0.000001772 -0.000000057 9 7 0.000000039 -0.000000133 -0.000000009 10 7 -0.000001022 -0.000001942 0.000000114 11 6 0.000000685 0.000001650 -0.000000121 12 6 -0.000000155 0.000002119 0.000000036 13 6 0.000000232 0.000001643 -0.000000009 14 6 0.000000519 0.000001107 -0.000000026 15 6 -0.000000366 0.000000128 -0.000000037 16 6 0.000000028 -0.000000498 -0.000000016 17 6 -0.000000428 -0.000000924 0.000000079 18 6 -0.000001281 -0.000000939 0.000000117 19 6 -0.000001543 -0.000000071 0.000000133 20 6 -0.000000947 0.000000427 0.000000120 21 6 -0.000000041 0.000000534 0.000000035 22 6 0.000000431 0.000000058 -0.000000058 23 6 0.000001158 -0.000000730 -0.000000108 24 6 0.000000535 -0.000000578 -0.000000058 25 6 0.000000177 -0.000000883 -0.000000010 26 6 0.000000600 -0.000001231 -0.000000027 27 6 0.000000334 -0.000001480 -0.000000033 28 6 -0.000000452 -0.000001417 0.000000086 29 6 -0.000000915 -0.000001117 0.000000105 30 6 -0.000000571 -0.000000762 0.000000078 31 6 -0.000000727 -0.000001765 -0.000000017 32 1 0.000001052 0.000001448 -0.000000095 33 1 -0.000000694 0.000002374 0.000000047 34 1 0.000000605 -0.000000612 -0.000000048 35 1 -0.000001637 -0.000001344 0.000000138 36 1 -0.000000415 0.000000923 0.000000009 37 1 0.000001648 -0.000001068 -0.000000145 38 1 0.000001253 -0.000001292 -0.000000106 39 1 0.000000709 -0.000001785 -0.000000061 40 1 -0.000001513 -0.000001023 0.000000124 41 1 -0.000000956 -0.000000531 0.000000084 42 1 -0.000000295 0.000001907 0.000000021 43 1 0.000000681 0.000002042 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 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= -2.09D-11 DEPred=-3.04D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.61777522D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 -0.00000 0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79174 -0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 0.00000 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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 0.000005 0.000004 NO Predicted change in Energy=-8.773986D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726257 5.241558 7.313086 2 9 0 -1.081850 8.017215 3.886849 3 9 0 3.941675 9.708345 4.064335 4 8 0 3.113904 5.632916 4.849577 5 1 0 3.282477 5.418423 3.910383 6 7 0 5.207435 7.486106 0.927561 7 7 0 4.350362 6.048697 2.434526 8 7 0 4.957704 7.084136 3.062214 9 7 0 2.066878 7.504837 8.473768 10 7 0 -0.539497 9.410689 15.374376 11 6 0 4.524225 6.338767 1.157620 12 6 0 5.457646 7.928342 2.149258 13 6 0 4.960711 7.154510 4.513446 14 6 0 3.562374 6.916840 5.053811 15 6 0 2.450013 8.030575 4.955222 16 6 0 1.092102 7.559628 4.616752 17 6 0 0.152604 8.435594 4.211269 18 6 0 0.395077 9.854213 4.354253 19 6 0 1.684754 10.264453 4.333353 20 6 0 2.693074 9.394720 4.472195 21 6 0 3.118961 7.538268 6.306811 22 6 0 2.337685 6.872027 7.368986 23 6 0 1.066158 5.465772 8.879135 24 6 0 1.345602 6.720377 9.345926 25 6 0 0.942362 7.281871 10.649958 26 6 0 0.409137 6.470519 11.659456 27 6 0 0.024270 7.012882 12.874900 28 6 0 0.175027 8.386307 13.099511 29 6 0 0.713268 9.206752 12.102096 30 6 0 1.092527 8.653109 10.889368 31 6 0 -0.220046 8.952811 14.357623 32 1 0 4.145238 5.699399 0.373722 33 1 0 5.983068 8.833398 2.414283 34 1 0 0.855988 6.507992 4.712372 35 1 0 -0.443555 10.491743 4.629367 36 1 0 3.764679 8.310624 6.711807 37 1 0 0.507938 4.673840 9.356465 38 1 0 0.300728 5.402565 11.506660 39 1 0 -0.386294 6.377456 13.651146 40 1 0 0.830680 10.269926 12.278255 41 1 0 1.509719 9.282273 10.112412 42 1 0 5.360184 8.120789 4.807207 43 1 0 5.603750 6.364732 4.909681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227699 0.000000 3 F 5.951020 5.303511 0.000000 4 O 2.854400 4.920983 4.232131 0.000000 5 H 3.745863 5.079530 4.343002 0.978013 0.000000 6 N 7.611276 6.970981 4.047203 4.816576 4.108285 7 N 5.598013 5.957620 4.026950 2.744845 1.927635 8 N 5.648651 6.166593 2.987144 2.949628 2.510055 9 N 2.566249 5.587204 5.273843 4.211308 5.162876 10 N 9.354127 11.584437 12.169081 11.763941 12.726697 11 C 6.849982 6.457086 4.488029 4.014695 3.157004 12 C 6.914275 6.766989 3.022267 4.248981 3.759337 13 C 4.686049 6.135913 2.786074 2.416388 2.488806 14 C 3.358901 4.913394 2.985872 1.375245 1.905524 15 C 3.723165 3.689940 2.415294 2.490117 2.933943 16 C 3.611899 2.338421 3.611401 2.802518 3.143478 17 C 4.722237 1.343193 3.999818 4.126953 4.357747 18 C 5.639443 2.402986 3.561416 5.045465 5.311340 19 C 5.840376 3.592150 2.339940 4.874432 5.120119 20 C 5.123880 4.060813 1.350450 3.804035 4.058813 21 C 2.868290 4.871593 3.227195 2.398734 3.203646 22 C 1.742240 5.012979 4.640926 2.912960 3.868789 23 C 1.714210 6.003892 7.032093 4.523112 5.440847 24 C 2.542488 6.113578 6.600208 4.952436 5.915378 25 C 3.988996 7.097733 7.632436 6.409295 7.373632 26 C 4.704900 8.064040 8.980435 7.375080 8.331334 27 C 6.080142 9.111380 10.011875 8.709533 9.670615 28 C 6.765979 9.305327 9.877744 9.180391 10.144193 29 C 6.299487 8.492805 8.676394 8.434121 9.383839 30 C 4.982980 7.359861 7.470759 7.048873 7.997832 31 C 8.196768 10.547756 11.128456 10.608481 11.571707 32 H 7.363142 6.710945 5.452862 4.593620 3.651202 33 H 7.417548 7.262759 2.766855 4.940227 4.603646 34 H 3.020750 2.591228 4.492624 2.425441 2.778164 35 H 6.282903 2.661211 4.490347 6.025961 6.335521 36 H 3.733077 5.617412 2.999010 3.325888 4.055283 37 H 2.445814 6.604716 8.071148 5.293668 6.157295 38 H 4.432169 8.173704 9.337261 7.230752 8.160546 39 H 6.776735 9.925427 11.033271 9.501228 10.452850 40 H 7.123163 8.896526 8.801258 9.049875 9.978460 41 H 4.920416 6.861067 6.532624 6.602170 7.519120 42 H 5.270182 6.508271 2.254853 3.352176 3.524761 43 H 4.698172 6.962337 3.828427 2.595863 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618693 6.149698 0.000000 10 N 15.666580 14.235640 13.682887 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401108 12 C 1.323149 2.200119 1.340192 7.188609 14.596809 13 C 3.609627 2.432542 1.452941 4.917433 12.381535 14 C 4.478418 2.869713 2.437497 3.778672 11.382385 15 C 4.911403 3.727342 3.281424 3.578178 10.927060 16 C 5.527342 4.202533 4.193514 3.978664 11.036984 17 C 6.102097 5.145412 5.122084 4.764416 11.226967 18 C 6.364664 5.814773 5.491835 5.028409 11.068571 19 C 5.632754 5.337004 4.737342 4.990444 11.295149 20 C 4.746499 4.253771 3.529220 4.469493 11.371337 21 C 5.770683 4.327790 3.756943 2.409087 9.955451 22 C 7.078454 5.392368 5.045570 1.301664 8.877457 23 C 9.190183 7.256638 7.183301 2.307281 7.767152 24 C 9.293491 7.566187 7.257041 1.377053 6.865390 25 C 10.618737 8.979338 8.586963 2.459685 5.389610 26 C 11.799520 10.040445 9.745695 3.737182 4.831680 27 C 13.031810 11.342229 10.983290 4.876908 3.509229 28 C 13.201965 11.689301 11.194507 5.074799 2.595171 29 C 12.166693 10.801097 10.209809 4.230076 3.509818 30 C 10.841217 9.427662 8.869364 2.846579 4.832466 31 C 14.559374 13.095143 12.565322 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147447 33 H 2.151080 3.228111 2.128638 7.336142 14.520369 34 H 5.849496 4.196449 4.458591 4.075298 11.137834 35 H 7.393979 6.894899 6.575816 5.477527 10.799681 36 H 6.018213 4.873856 4.030770 2.576108 9.735306 37 H 10.051893 8.035403 8.076357 3.350222 7.729819 38 H 11.846277 9.955935 9.788962 4.091120 5.632962 39 H 13.943046 12.180170 11.882053 5.839030 3.491919 40 H 12.479740 11.274127 10.588531 4.862923 3.493084 41 H 10.062843 8.802000 8.150196 2.480899 5.648366 42 H 3.934185 3.308009 2.069213 4.966783 12.171078 43 H 4.155939 2.792356 2.085199 5.148983 12.511082 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612703 1.517837 0.000000 15 C 4.646111 4.114577 2.695600 1.577172 0.000000 16 C 5.023501 5.028166 3.891135 2.589679 1.476576 17 C 5.729967 5.714251 4.985016 3.826620 2.448590 18 C 6.294973 5.848127 5.306482 4.375993 2.812398 19 C 5.793003 4.945948 4.520627 3.905256 2.441834 20 C 4.866042 3.897328 3.187855 2.689581 1.467407 21 C 5.470625 4.786111 2.599129 1.467242 1.586395 22 C 6.606541 6.172157 3.887694 2.619524 2.679758 23 C 8.505419 8.404801 6.089222 4.792682 4.887777 24 C 8.791907 8.376164 6.050648 4.834762 4.713239 25 C 10.189390 9.647156 7.336220 6.189877 5.938315 26 C 11.280065 10.865384 8.500008 7.333257 7.179534 27 C 12.569753 12.058153 9.710944 8.584687 8.345132 28 C 12.873100 12.166505 9.906594 8.852499 8.463542 29 C 11.938605 11.099660 8.935327 7.939738 7.448321 30 C 10.575427 9.796381 7.606644 6.570274 6.119183 31 C 14.268196 13.502959 11.268627 10.247576 9.817580 32 H 1.080240 3.137377 4.463145 4.870844 5.412792 33 H 3.151287 1.079551 2.875824 4.062027 4.425310 34 H 5.110857 5.455475 4.160085 2.758307 2.217691 35 H 7.347045 6.895371 6.352689 5.385866 3.812646 36 H 5.942568 4.881509 2.756788 2.175434 2.211869 37 H 9.280280 9.329268 7.031056 5.733538 5.866026 38 H 11.216819 10.978813 8.584276 7.387194 7.378835 39 H 13.423966 12.994241 10.615640 9.476132 9.294973 40 H 12.359806 11.379298 9.330339 8.420091 7.827116 41 H 9.896452 8.990611 6.912679 5.949631 5.389574 42 H 4.146555 2.666689 1.086079 2.177712 2.915329 43 H 3.904358 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639112 3.741092 4.073773 3.658356 2.644543 22 C 3.098236 4.146143 4.664309 4.598906 3.857677 23 C 4.748981 5.607441 6.339032 6.638835 6.124100 24 C 4.809750 5.543457 5.970027 6.148283 5.720231 25 C 6.041453 6.588742 6.822930 7.024702 6.759724 26 C 7.159070 7.707323 8.050813 8.348228 8.088513 27 C 8.344832 8.780609 8.989555 9.289130 9.132421 28 C 8.572142 8.888407 8.870328 9.091327 9.043674 29 C 7.673781 7.948219 7.781358 7.900372 7.884818 30 C 6.367214 6.747428 6.681079 6.777056 6.655212 31 C 9.927098 10.166361 10.062720 10.287597 10.315195 32 H 5.548458 6.176945 6.868101 6.524751 5.706282 33 H 5.513157 6.114059 6.002598 4.919985 3.920988 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392601 3.714912 2.709144 37 H 5.579776 6.383580 7.202161 7.607332 7.135658 38 H 7.262922 7.902148 8.425141 8.775523 8.434709 39 H 9.230572 9.676653 9.956435 10.306272 10.140982 40 H 8.130971 8.300653 7.946848 7.990678 8.072736 41 H 5.774443 6.114092 5.892872 5.864540 5.764115 42 H 4.309026 5.251013 5.278468 4.281194 2.974662 43 H 4.676382 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093771 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779569 2.421904 28 C 7.451624 6.309442 5.209147 4.270242 2.794439 29 C 6.492806 5.521957 4.950448 3.765419 2.422056 30 C 5.133141 4.137120 3.768401 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295731 7.319564 9.048612 9.454142 10.879506 33 H 5.003223 6.456382 8.792680 8.603407 9.779687 34 H 2.953769 3.063584 4.300268 4.664188 5.988428 35 H 4.922231 5.323829 6.752788 6.298429 6.962152 36 H 1.085130 2.130201 4.480235 3.914001 4.953064 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288251 4.840337 2.737474 2.738095 2.162735 39 H 8.220313 6.865143 5.070785 4.653168 3.404471 40 H 6.953872 6.157735 5.889767 4.632817 3.404746 41 H 4.484842 3.744489 4.035269 2.679132 2.147664 42 H 2.758844 4.154228 6.486014 6.219163 7.372833 43 H 3.082748 4.119795 6.095444 6.159430 7.451205 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228268 13.598815 12.713564 11.341176 33 H 11.051024 12.175634 12.169935 11.034668 9.786570 34 H 6.961541 8.220312 8.621825 7.868399 6.543146 35 H 8.143678 8.961593 8.749791 7.670145 6.702816 36 H 6.254989 7.325197 7.327625 6.258544 4.970886 37 H 2.922599 4.252580 5.282389 5.303578 4.304198 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735867 9.783591 8.717141 7.449090 43 H 8.517903 9.746559 10.031506 9.150122 7.832271 31 32 33 34 35 31 C 0.000000 32 H 15.006329 0.000000 33 H 13.458687 4.166948 0.000000 34 H 10.008290 5.504259 6.080762 0.000000 35 H 9.851763 7.882518 6.997013 4.191178 0.000000 36 H 8.645747 6.865467 4.864489 3.963294 5.177168 37 H 6.622019 9.745327 9.771021 5.005282 7.556374 38 H 4.582951 11.781795 11.257483 6.905985 8.587831 39 H 2.675669 14.045801 13.147908 9.025629 9.915802 40 H 2.676301 13.175505 11.220902 8.449578 7.757472 41 H 4.595917 10.706308 8.914792 6.106098 5.944904 42 H 11.092415 5.195673 2.573301 4.785174 6.271877 43 H 11.396419 4.810910 3.530610 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552186 0.000000 38 H 6.591387 2.279762 0.000000 39 H 8.313972 4.705979 2.453819 0.000000 40 H 6.590338 6.321171 4.956552 4.303159 0.000000 41 H 4.194408 4.776262 4.296245 4.955347 2.475364 42 H 2.491822 7.491428 8.824370 10.690017 8.997319 43 H 3.227435 6.971392 8.518682 10.596886 9.608778 41 42 43 41 H 0.000000 42 H 6.657351 0.000000 43 H 7.234746 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258418 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8527211321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185737257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000003 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1690 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001298 -0.000000232 -0.000000127 2 9 -0.000000246 -0.000001668 0.000000029 3 9 -0.000001255 0.000001116 0.000000107 4 8 0.000001056 0.000000559 -0.000000065 5 1 0.000001212 0.000000802 -0.000000121 6 7 0.000000009 0.000002027 0.000000025 7 7 0.000000974 0.000001381 -0.000000087 8 7 0.000000241 0.000001811 -0.000000062 9 7 0.000000133 -0.000000156 0.000000046 10 7 -0.000001005 -0.000001946 0.000000143 11 6 0.000000727 0.000001609 -0.000000080 12 6 -0.000000243 0.000002138 0.000000031 13 6 0.000000223 0.000001656 -0.000000035 14 6 0.000000508 0.000001069 -0.000000073 15 6 -0.000000326 0.000000143 0.000000039 16 6 -0.000000006 -0.000000482 -0.000000031 17 6 -0.000000481 -0.000001018 0.000000046 18 6 -0.000001317 -0.000000837 0.000000118 19 6 -0.000001464 -0.000000195 0.000000156 20 6 -0.000000920 0.000000514 0.000000063 21 6 -0.000000079 0.000000562 0.000000061 22 6 0.000000435 0.000000059 -0.000000080 23 6 0.000001160 -0.000000707 -0.000000106 24 6 0.000000482 -0.000000595 -0.000000055 25 6 0.000000186 -0.000000874 -0.000000034 26 6 0.000000600 -0.000001238 -0.000000023 27 6 0.000000318 -0.000001441 -0.000000032 28 6 -0.000000450 -0.000001410 0.000000108 29 6 -0.000000895 -0.000001137 0.000000148 30 6 -0.000000581 -0.000000777 0.000000064 31 6 -0.000000728 -0.000001775 -0.000000076 32 1 0.000001079 0.000001430 -0.000000101 33 1 -0.000000723 0.000002387 0.000000048 34 1 0.000000610 -0.000000630 -0.000000067 35 1 -0.000001641 -0.000001342 0.000000176 36 1 -0.000000409 0.000000936 0.000000017 37 1 0.000001642 -0.000001058 -0.000000151 38 1 0.000001199 -0.000001286 -0.000000131 39 1 0.000000664 -0.000001779 -0.000000085 40 1 -0.000001457 -0.000001034 0.000000143 41 1 -0.000000915 -0.000000538 0.000000096 42 1 -0.000000298 0.000001916 0.000000024 43 1 0.000000687 0.000002041 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000064 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 Trust test= 0.00D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.16721662D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00001 -0.00001 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79033 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 -0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94936 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 -0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 -0.00000 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-0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00001 0.00001 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000529 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-7.948786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726166 5.241602 7.313051 2 9 0 -1.081864 8.017119 3.886742 3 9 0 3.941614 9.708365 4.064308 4 8 0 3.113929 5.632926 4.849598 5 1 0 3.282528 5.418420 3.910412 6 7 0 5.207475 7.486106 0.927591 7 7 0 4.350447 6.048681 2.434567 8 7 0 4.957731 7.084159 3.062247 9 7 0 2.066856 7.504850 8.473770 10 7 0 -0.539356 9.410657 15.374449 11 6 0 4.524315 6.338739 1.157659 12 6 0 5.457649 7.928373 2.149285 13 6 0 4.960707 7.154560 4.513478 14 6 0 3.562364 6.916866 5.053817 15 6 0 2.449978 8.030568 4.955187 16 6 0 1.092085 7.559586 4.616688 17 6 0 0.152573 8.435529 4.211186 18 6 0 0.395009 9.854154 4.354174 19 6 0 1.684677 10.264423 4.333295 20 6 0 2.693016 9.394715 4.472155 21 6 0 3.118908 7.538301 6.306800 22 6 0 2.337637 6.872055 7.368973 23 6 0 1.066083 5.465808 8.879108 24 6 0 1.345567 6.720396 9.345920 25 6 0 0.942359 7.281878 10.649968 26 6 0 0.409031 6.470541 11.659424 27 6 0 0.024200 7.012894 12.874883 28 6 0 0.175096 8.386294 13.099554 29 6 0 0.713439 9.206723 12.102181 30 6 0 1.092661 8.653091 10.889437 31 6 0 -0.219937 8.952788 14.357683 32 1 0 4.145369 5.699341 0.373765 33 1 0 5.983025 8.833457 2.414303 34 1 0 0.855996 6.507943 4.712301 35 1 0 -0.443642 10.491665 4.629275 36 1 0 3.764595 8.310682 6.711796 37 1 0 0.507851 4.673878 9.356429 38 1 0 0.300507 5.402606 11.506581 39 1 0 -0.386446 6.377478 13.651094 40 1 0 0.830960 10.269878 12.278386 41 1 0 1.509931 9.282245 10.112514 42 1 0 5.360150 8.120854 4.807230 43 1 0 5.603758 6.364804 4.909740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227631 0.000000 3 F 5.951009 5.303506 0.000000 4 O 2.854403 4.920991 4.232133 0.000000 5 H 3.745862 5.079539 4.343007 0.978013 0.000000 6 N 7.611268 6.970964 4.047201 4.816570 4.108280 7 N 5.598021 5.957648 4.026971 2.744851 1.927641 8 N 5.648660 6.166597 2.987152 2.949628 2.510055 9 N 2.566248 5.587279 5.273856 4.211304 5.162876 10 N 9.354130 11.584631 12.169101 11.763938 12.726701 11 C 6.849977 6.457096 4.488043 4.014695 3.157003 12 C 6.914274 6.766968 3.022258 4.248975 3.759333 13 C 4.686072 6.135917 2.786077 2.416389 2.488806 14 C 3.358909 4.913398 2.985871 1.375246 1.905525 15 C 3.723138 3.689940 2.415295 2.490114 2.933941 16 C 3.611853 2.338421 3.611398 2.802520 3.143479 17 C 4.722174 1.343193 3.999814 4.126958 4.357755 18 C 5.639377 2.402987 3.561416 5.045467 5.311349 19 C 5.840325 3.592149 2.339940 4.874433 5.120127 20 C 5.123849 4.060812 1.350449 3.804036 4.058818 21 C 2.868291 4.871595 3.227196 2.398732 3.203645 22 C 1.742239 5.012992 4.640928 2.912957 3.868788 23 C 1.714210 6.003881 7.032089 4.523114 5.440848 24 C 2.542488 6.113636 6.600216 4.952435 5.915379 25 C 3.988997 7.097837 7.632449 6.409294 7.373634 26 C 4.704901 8.064072 8.980448 7.375080 8.331334 27 C 6.080144 9.111451 10.011890 8.709532 9.670615 28 C 6.765982 9.305490 9.877763 9.180389 10.144197 29 C 6.299490 8.493040 8.676415 8.434118 9.383845 30 C 4.982983 7.360079 7.470778 7.048870 7.997838 31 C 8.196771 10.547938 11.128476 10.608479 11.571711 32 H 7.363135 6.710967 5.452880 4.593622 3.651203 33 H 7.417547 7.262723 2.766829 4.940220 4.603640 34 H 3.020714 2.591228 4.492620 2.425442 2.778156 35 H 6.282824 2.661214 4.490347 6.025960 6.335529 36 H 3.733089 5.617408 2.999008 3.325887 4.055283 37 H 2.445812 6.604690 8.071142 5.293670 6.157295 38 H 4.432169 8.173652 9.337273 7.230755 8.160545 39 H 6.776735 9.925452 11.033285 9.501227 10.452849 40 H 7.123166 8.896826 8.801281 9.049871 9.978468 41 H 4.920421 6.861354 6.532645 6.602168 7.519130 42 H 5.270206 6.508272 2.254855 3.352177 3.524762 43 H 4.698213 6.962342 3.828430 2.595864 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186478 1.354619 0.000000 9 N 8.173656 6.618701 6.149693 0.000000 10 N 15.666578 14.235646 13.682868 7.618649 0.000000 11 C 1.355024 1.320930 2.090683 7.805408 15.401122 12 C 1.323149 2.200120 1.340192 7.188599 14.596787 13 C 3.609626 2.432542 1.452941 4.917417 12.381493 14 C 4.478411 2.869720 2.437496 3.778670 11.382379 15 C 4.911391 3.727357 3.281423 3.578210 10.927113 16 C 5.527320 4.202548 4.193511 3.978726 11.037096 17 C 6.102084 5.145442 5.122089 4.764479 11.227113 18 C 6.364664 5.814810 5.491846 5.028457 11.068703 19 C 5.632759 5.337039 4.737354 4.990474 11.295234 20 C 4.746496 4.253797 3.529227 4.469518 11.371390 21 C 5.770678 4.327800 3.756945 2.409085 9.955445 22 C 7.078448 5.392376 5.045570 1.301664 8.877457 23 C 9.190177 7.256646 7.183305 2.307280 7.767157 24 C 9.293488 7.566196 7.257038 1.377052 6.865392 25 C 10.618735 8.979346 8.586956 2.459684 5.389611 26 C 11.799520 10.040454 9.745699 3.737188 4.831681 27 C 13.031810 11.342237 10.983289 4.876912 3.509230 28 C 13.201964 11.689309 11.194493 5.074798 2.595171 29 C 12.166690 10.801104 10.209785 4.230068 3.509818 30 C 10.841214 9.427670 8.869341 2.846570 4.832465 31 C 14.559373 13.095150 12.565305 6.476602 1.159951 32 H 2.151121 2.100238 3.131387 8.555125 16.147478 33 H 2.151080 3.228111 2.128639 7.336124 14.520331 34 H 5.849462 4.196450 4.458580 4.075372 11.137960 35 H 7.393982 6.894936 6.575827 5.477573 10.799838 36 H 6.018210 4.873866 4.030774 2.576089 9.735271 37 H 10.051885 8.035409 8.076361 3.350222 7.729831 38 H 11.846280 9.955947 9.788981 4.091133 5.632961 39 H 13.943046 12.180179 11.882058 5.839036 3.491921 40 H 12.479736 11.274133 10.588497 4.862912 3.493084 41 H 10.062840 8.802008 8.150164 2.480882 5.648365 42 H 3.934185 3.308010 2.069213 4.966766 12.171027 43 H 4.155943 2.792347 2.085199 5.148950 12.511004 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054581 3.612694 1.517836 0.000000 15 C 4.646114 4.114561 2.695600 1.577169 0.000000 16 C 5.023500 5.028144 3.891136 2.589682 1.476576 17 C 5.729981 5.714234 4.985019 3.826622 2.448590 18 C 6.294999 5.848118 5.306485 4.375991 2.812398 19 C 5.793030 4.945942 4.520629 3.905253 2.441832 20 C 4.866059 3.897317 3.187856 2.689579 1.467408 21 C 5.470628 4.786104 2.599131 1.467242 1.586396 22 C 6.606543 6.172149 3.887693 2.619525 2.679764 23 C 8.505419 8.404797 6.089229 4.792686 4.887772 24 C 8.791912 8.376156 6.050639 4.834764 4.713259 25 C 10.189398 9.647145 7.336200 6.189875 5.938348 26 C 11.280071 10.865384 8.500010 7.333263 7.179550 27 C 12.569760 12.058148 9.710936 8.584690 8.345157 28 C 12.873113 12.166488 9.906560 8.852495 8.463589 29 C 11.938621 11.099633 8.935271 7.939727 7.448385 30 C 10.575442 9.796356 7.606591 6.570264 6.119246 31 C 14.268210 13.502940 11.268588 10.247570 9.817631 32 H 1.080240 3.137377 4.463145 4.870847 5.412799 33 H 3.151287 1.079551 2.875824 4.062014 4.425285 34 H 5.110839 5.455445 4.160084 2.758311 2.217691 35 H 7.347075 6.895364 6.352690 5.385862 3.812644 36 H 5.942573 4.881506 2.756792 2.175434 2.211868 37 H 9.280279 9.329264 7.031065 5.733543 5.866017 38 H 11.216822 10.978826 8.584306 7.387209 7.378833 39 H 13.423971 12.994242 10.615645 9.476139 9.294988 40 H 12.359825 11.379261 9.330263 8.420074 7.827195 41 H 9.896472 8.990576 6.912604 5.949614 5.389657 42 H 4.146555 2.666688 1.086079 2.177711 2.915330 43 H 3.904355 3.175879 1.092818 2.119627 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412442 1.446278 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639118 3.741090 4.073764 3.658344 2.644538 22 C 3.098253 4.146151 4.664304 4.598898 3.857676 23 C 4.748980 5.607427 6.339003 6.638809 6.124089 24 C 4.809795 5.543501 5.970053 6.148295 5.720244 25 C 6.041523 6.588822 6.822992 7.024739 6.759752 26 C 7.159100 7.707346 8.050821 8.348232 8.088524 27 C 8.344881 8.780661 8.989591 9.289153 9.132442 28 C 8.572242 8.888532 8.870437 9.091397 9.043718 29 C 7.673920 7.948403 7.781529 7.900483 7.884882 30 C 6.367349 6.747602 6.681238 6.777158 6.655272 31 C 9.927205 10.166500 10.062843 10.287677 10.315244 32 H 5.548464 6.176969 6.868139 6.524788 5.706305 33 H 5.513125 6.114025 6.002570 4.919959 3.920960 34 H 1.082049 2.112227 3.396747 3.865423 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477921 4.394922 4.392584 3.714893 2.709133 37 H 5.579765 6.383554 7.202121 7.607298 7.135641 38 H 7.262905 7.902107 8.425091 8.775490 8.434702 39 H 9.230597 9.676671 9.956439 10.306273 10.140992 40 H 8.131143 8.300889 7.947076 7.990828 8.072819 41 H 5.774621 6.114328 5.893098 5.864689 5.764199 42 H 4.309027 5.251014 5.278467 4.281192 2.974661 43 H 4.676385 5.872928 6.294067 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612473 2.217098 1.367485 0.000000 25 C 4.864794 3.588827 2.539560 1.475933 0.000000 26 C 6.093778 4.721091 3.028425 2.508351 1.400610 27 C 7.279629 5.973849 4.409673 3.779570 2.421904 28 C 7.451619 6.309442 5.209151 4.270244 2.794441 29 C 6.492793 5.521952 4.950455 3.765420 2.422057 30 C 5.133127 4.137115 3.768409 2.486306 1.400057 31 C 8.829801 7.727399 6.620246 5.705448 4.229660 32 H 6.295737 7.319569 9.048614 9.454153 10.879524 33 H 5.003212 6.456370 8.792673 8.603393 9.779667 34 H 2.953783 3.063616 4.300287 4.664251 5.988515 35 H 4.922216 5.323817 6.752747 6.298450 6.962217 36 H 1.085130 2.130197 4.480237 3.913990 4.953044 37 H 4.931812 3.482826 1.080097 2.211360 2.943417 38 H 6.288267 4.840349 2.737465 2.738098 2.162736 39 H 8.220321 6.865149 5.070782 4.653169 3.404471 40 H 6.953852 6.157728 5.889776 4.632817 3.404746 41 H 4.484819 3.744480 4.035280 2.679132 2.147664 42 H 2.758849 4.154229 6.486022 6.219154 7.372811 43 H 3.082750 4.119791 6.095455 6.159410 7.451166 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788439 2.425904 1.399167 0.000000 30 C 2.413246 2.788163 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454172 3.720412 32 H 11.913063 13.228281 13.598841 12.713600 11.341209 33 H 11.051020 12.175623 12.169905 11.034621 9.786526 34 H 6.961586 8.220378 8.621939 7.868549 6.543292 35 H 8.143677 8.961628 8.749917 7.670348 6.703000 36 H 6.254994 7.325193 7.327596 6.258490 4.970831 37 H 2.922592 4.252580 5.282399 5.303594 4.304213 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407859 3.872069 40 H 3.872480 3.408022 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613343 9.735861 9.783552 8.717073 7.449026 43 H 8.517899 9.746538 10.031442 9.150024 7.832179 31 32 33 34 35 31 C 0.000000 32 H 15.006358 0.000000 33 H 13.458652 4.166948 0.000000 34 H 10.008411 5.504245 6.080727 0.000000 35 H 9.851909 7.882561 6.996986 4.191180 0.000000 36 H 8.645715 6.865474 4.864481 3.963306 5.177146 37 H 6.622030 9.745325 9.771015 5.005289 7.556319 38 H 4.582951 11.781792 11.257499 6.905982 8.587760 39 H 2.675670 14.045807 13.147907 9.025669 9.915796 40 H 2.676301 13.175550 11.220838 8.449758 7.757751 41 H 4.595916 10.706351 8.914731 6.106281 5.945170 42 H 11.092369 5.195674 2.573300 4.785175 6.271875 43 H 11.396346 4.810905 3.530623 4.754021 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552189 0.000000 38 H 6.591417 2.279735 0.000000 39 H 8.313981 4.705972 2.453816 0.000000 40 H 6.590264 6.321190 4.956551 4.303159 0.000000 41 H 4.194321 4.776282 4.296246 4.955347 2.475363 42 H 2.491828 7.491439 8.824408 10.690026 8.997224 43 H 3.227440 6.971409 8.518721 10.596885 9.608649 41 42 43 41 H 0.000000 42 H 6.657256 0.000000 43 H 7.234620 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258392 0.0643658 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8510563590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8169089982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000006 -0.000027 0.000017 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2496. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3331 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2496. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2383 1526. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001278 -0.000000327 -0.000000136 2 9 -0.000000178 -0.000001633 0.000000034 3 9 -0.000000893 0.000001328 0.000000041 4 8 0.000001298 0.000000940 -0.000000373 5 1 0.000001269 0.000000691 0.000000004 6 7 0.000000312 0.000002053 -0.000000084 7 7 0.000000352 0.000001675 -0.000000018 8 7 0.000000559 0.000001558 0.000000155 9 7 -0.000000042 -0.000000076 -0.000000179 10 7 -0.000001026 -0.000001968 0.000000081 11 6 0.000000895 0.000001569 0.000000021 12 6 -0.000000505 0.000002165 -0.000000297 13 6 0.000000407 0.000001856 -0.000000027 14 6 -0.000000251 0.000000048 0.000000128 15 6 0.000000060 0.000000725 0.000000119 16 6 0.000000040 -0.000000447 0.000000046 17 6 -0.000000502 -0.000001150 0.000000011 18 6 -0.000001166 -0.000000739 0.000000189 19 6 -0.000001701 -0.000000027 0.000000083 20 6 -0.000001486 0.000000024 0.000000108 21 6 0.000000497 0.000000710 -0.000000305 22 6 0.000000237 0.000000150 0.000000159 23 6 0.000001318 -0.000000845 -0.000000092 24 6 0.000000447 -0.000000561 -0.000000048 25 6 0.000000144 -0.000000939 0.000000026 26 6 0.000000667 -0.000001298 -0.000000112 27 6 0.000000313 -0.000001636 0.000000009 28 6 -0.000000426 -0.000001470 -0.000000024 29 6 -0.000000847 -0.000000940 -0.000000037 30 6 -0.000000606 -0.000000775 0.000000070 31 6 -0.000000782 -0.000001647 0.000000228 32 1 0.000001019 0.000001489 -0.000000062 33 1 -0.000000732 0.000002346 0.000000109 34 1 0.000000618 -0.000000572 -0.000000025 35 1 -0.000001618 -0.000001427 0.000000104 36 1 -0.000000399 0.000000802 0.000000139 37 1 0.000001638 -0.000001019 -0.000000114 38 1 0.000001278 -0.000001242 -0.000000094 39 1 0.000000703 -0.000001778 -0.000000041 40 1 -0.000001531 -0.000001032 0.000000143 41 1 -0.000000975 -0.000000536 0.000000089 42 1 -0.000000318 0.000001893 0.000000026 43 1 0.000000635 0.000002060 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000088 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 7.09D-11 DEPred=-7.95D-11 R=-8.92D-01 Trust test=-8.92D-01 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.26503750D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53955 0.46045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77269 R23 2.79033 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 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0.00000 0.02181 D91 0.00898 -0.00000 0.00000 -0.00000 0.00000 0.00898 D92 -3.12039 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D94 -0.00639 0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 0.00000 -0.00000 -3.13981 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00441 -0.00000 -0.00000 0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.870767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726207 5.241583 7.313067 2 9 0 -1.081857 8.017160 3.886786 3 9 0 3.941641 9.708357 4.064322 4 8 0 3.113917 5.632922 4.849589 5 1 0 3.282506 5.418422 3.910399 6 7 0 5.207460 7.486105 0.927578 7 7 0 4.350406 6.048690 2.434549 8 7 0 4.957718 7.084150 3.062233 9 7 0 2.066864 7.504845 8.473769 10 7 0 -0.539416 9.410670 15.374419 11 6 0 4.524274 6.338752 1.157642 12 6 0 5.457649 7.928359 2.149273 13 6 0 4.960708 7.154538 4.513464 14 6 0 3.562368 6.916854 5.053815 15 6 0 2.449993 8.030572 4.955203 16 6 0 1.092092 7.559604 4.616716 17 6 0 0.152587 8.435557 4.211220 18 6 0 0.395039 9.854180 4.354204 19 6 0 1.684711 10.264436 4.333318 20 6 0 2.693041 9.394717 4.472172 21 6 0 3.118931 7.538287 6.306805 22 6 0 2.337657 6.872043 7.368979 23 6 0 1.066116 5.465792 8.879121 24 6 0 1.345581 6.720388 9.345923 25 6 0 0.942360 7.281875 10.649964 26 6 0 0.409077 6.470531 11.659438 27 6 0 0.024231 7.012888 12.874891 28 6 0 0.175066 8.386299 13.099536 29 6 0 0.713364 9.206736 12.102145 30 6 0 1.092601 8.653099 10.889407 31 6 0 -0.219984 8.952797 14.357658 32 1 0 4.145309 5.699368 0.373746 33 1 0 5.983047 8.833429 2.414295 34 1 0 0.855992 6.507965 4.712334 35 1 0 -0.443604 10.491699 4.629309 36 1 0 3.764632 8.310656 6.711801 37 1 0 0.507891 4.673861 9.356446 38 1 0 0.300604 5.402588 11.506616 39 1 0 -0.386378 6.377468 13.651117 40 1 0 0.830837 10.269899 12.278329 41 1 0 1.509837 9.282258 10.112469 42 1 0 5.360165 8.120825 4.807220 43 1 0 5.603754 6.364772 4.909714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227663 0.000000 3 F 5.951014 5.303508 0.000000 4 O 2.854402 4.920986 4.232132 0.000000 5 H 3.745863 5.079533 4.343005 0.978013 0.000000 6 N 7.611273 6.970971 4.047204 4.816573 4.108282 7 N 5.598016 5.957630 4.026960 2.744847 1.927637 8 N 5.648656 6.166593 2.987149 2.949628 2.510054 9 N 2.566249 5.587247 5.273849 4.211306 5.162876 10 N 9.354129 11.584551 12.169092 11.763940 12.726699 11 C 6.849980 6.457088 4.488038 4.014695 3.157003 12 C 6.914275 6.766977 3.022264 4.248978 3.759335 13 C 4.686061 6.135914 2.786075 2.416388 2.488806 14 C 3.358905 4.913395 2.985872 1.375245 1.905524 15 C 3.723150 3.689940 2.415295 2.490116 2.933943 16 C 3.611874 2.338421 3.611399 2.802519 3.143478 17 C 4.722203 1.343193 3.999816 4.126955 4.357750 18 C 5.639409 2.402986 3.561416 5.045466 5.311344 19 C 5.840350 3.592150 2.339940 4.874433 5.120123 20 C 5.123864 4.060812 1.350450 3.804036 4.058815 21 C 2.868291 4.871595 3.227195 2.398733 3.203646 22 C 1.742239 5.012987 4.640927 2.912959 3.868789 23 C 1.714210 6.003889 7.032090 4.523113 5.440848 24 C 2.542488 6.113612 6.600212 4.952435 5.915379 25 C 3.988996 7.097794 7.632443 6.409295 7.373634 26 C 4.704900 8.064061 8.980441 7.375080 8.331335 27 C 6.080143 9.111424 10.011883 8.709532 9.670615 28 C 6.765981 9.305422 9.877754 9.180390 10.144196 29 C 6.299489 8.492940 8.676405 8.434120 9.383843 30 C 4.982982 7.359986 7.470769 7.048872 7.997835 31 C 8.196770 10.547863 11.128467 10.608480 11.571710 32 H 7.363138 6.710952 5.452872 4.593621 3.651202 33 H 7.417548 7.262740 2.766844 4.940224 4.603643 34 H 3.020730 2.591228 4.492623 2.425441 2.778160 35 H 6.282863 2.661212 4.490347 6.025961 6.335524 36 H 3.733083 5.617411 2.999008 3.325888 4.055283 37 H 2.445813 6.604706 8.071145 5.293670 6.157296 38 H 4.432169 8.173678 9.337267 7.230754 8.160546 39 H 6.776735 9.925445 11.033278 9.501228 10.452850 40 H 7.123165 8.896698 8.801270 9.049873 9.978465 41 H 4.920419 6.861230 6.532635 6.602169 7.519126 42 H 5.270195 6.508271 2.254854 3.352176 3.524761 43 H 4.698194 6.962339 3.828429 2.595863 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618696 6.149695 0.000000 10 N 15.666580 14.235642 13.682876 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805405 15.401116 12 C 1.323149 2.200119 1.340192 7.188604 14.596798 13 C 3.609627 2.432542 1.452941 4.917424 12.381511 14 C 4.478415 2.869716 2.437497 3.778671 11.382382 15 C 4.911398 3.727348 3.281423 3.578196 10.927090 16 C 5.527331 4.202538 4.193511 3.978698 11.037048 17 C 6.102090 5.145423 5.122085 4.764452 11.227053 18 C 6.364663 5.814788 5.491839 5.028438 11.068651 19 C 5.632757 5.337019 4.737347 4.990463 11.295201 20 C 4.746499 4.253783 3.529223 4.469507 11.371368 21 C 5.770681 4.327794 3.756944 2.409086 9.955448 22 C 7.078452 5.392371 5.045569 1.301664 8.877457 23 C 9.190181 7.256641 7.183303 2.307281 7.767154 24 C 9.293490 7.566191 7.257039 1.377053 6.865391 25 C 10.618737 8.979341 8.586959 2.459685 5.389610 26 C 11.799521 10.040449 9.745697 3.737185 4.831680 27 C 13.031811 11.342232 10.983290 4.876910 3.509229 28 C 13.201965 11.689304 11.194499 5.074798 2.595171 29 C 12.166693 10.801099 10.209796 4.230072 3.509818 30 C 10.841216 9.427665 8.869351 2.846574 4.832466 31 C 14.559374 13.095146 12.565312 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555118 16.147464 33 H 2.151080 3.228111 2.128638 7.336133 14.520349 34 H 5.849479 4.196447 4.458585 4.075337 11.137904 35 H 7.393979 6.894914 6.575820 5.477556 10.799777 36 H 6.018212 4.873860 4.030772 2.576097 9.735286 37 H 10.051890 8.035406 8.076359 3.350222 7.729825 38 H 11.846279 9.955941 9.788972 4.091127 5.632961 39 H 13.943047 12.180174 11.882056 5.839033 3.491919 40 H 12.479739 11.274129 10.588512 4.862917 3.493084 41 H 10.062843 8.802003 8.150178 2.480890 5.648366 42 H 3.934185 3.308010 2.069213 4.966774 12.171049 43 H 4.155941 2.792352 2.085199 5.148965 12.511038 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536760 0.000000 14 C 4.054581 3.612699 1.517837 0.000000 15 C 4.646113 4.114570 2.695600 1.577171 0.000000 16 C 5.023499 5.028155 3.891135 2.589680 1.476576 17 C 5.729972 5.714241 4.985016 3.826621 2.448590 18 C 6.294984 5.848121 5.306483 4.375992 2.812398 19 C 5.793016 4.945945 4.520628 3.905255 2.441833 20 C 4.866050 3.897322 3.187855 2.689580 1.467407 21 C 5.470626 4.786108 2.599130 1.467242 1.586396 22 C 6.606542 6.172153 3.887694 2.619524 2.679762 23 C 8.505419 8.404799 6.089226 4.792684 4.887775 24 C 8.791910 8.376160 6.050643 4.834763 4.713250 25 C 10.189395 9.647151 7.336209 6.189876 5.938334 26 C 11.280068 10.865384 8.500009 7.333260 7.179543 27 C 12.569757 12.058151 9.710939 8.584688 8.345146 28 C 12.873107 12.166497 9.906575 8.852497 8.463569 29 C 11.938614 11.099646 8.935296 7.939731 7.448357 30 C 10.575435 9.796368 7.606614 6.570269 6.119218 31 C 14.268204 13.502949 11.268605 10.247573 9.817609 32 H 1.080240 3.137377 4.463145 4.870846 5.412795 33 H 3.151287 1.079551 2.875824 4.062021 4.425298 34 H 5.110848 5.455460 4.160084 2.758309 2.217691 35 H 7.347058 6.895366 6.352689 5.385864 3.812645 36 H 5.942571 4.881508 2.756790 2.175434 2.211868 37 H 9.280280 9.329266 7.031061 5.733540 5.866022 38 H 11.216821 10.978821 8.584292 7.387202 7.378834 39 H 13.423969 12.994242 10.615643 9.476135 9.294982 40 H 12.359817 11.379278 9.330297 8.420082 7.827160 41 H 9.896463 8.990592 6.912638 5.949622 5.389620 42 H 4.146555 2.666689 1.086079 2.177712 2.915330 43 H 3.904356 3.175875 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639115 3.741091 4.073770 3.658351 2.644541 22 C 3.098245 4.146148 4.664308 4.598903 3.857677 23 C 4.748981 5.607436 6.339019 6.638823 6.124095 24 C 4.809775 5.543484 5.970045 6.148292 5.720239 25 C 6.041492 6.588789 6.822968 7.024726 6.759741 26 C 7.159087 7.707339 8.050821 8.348233 8.088520 27 C 8.344860 8.780641 8.989580 9.289146 9.132434 28 C 8.572199 8.888480 8.870394 9.091370 9.043700 29 C 7.673859 7.948325 7.781458 7.900438 7.884855 30 C 6.367290 6.747528 6.681172 6.777116 6.655247 31 C 9.927159 10.166442 10.062794 10.287646 10.315224 32 H 5.548460 6.176954 6.868117 6.524768 5.706293 33 H 5.513141 6.114041 6.002584 4.919972 3.920975 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394926 4.392594 3.714904 2.709139 37 H 5.579772 6.383569 7.202143 7.607316 7.135650 38 H 7.262913 7.902127 8.425116 8.775508 8.434706 39 H 9.230587 9.676667 9.956442 10.306276 10.140989 40 H 8.131068 8.300788 7.946981 7.990766 8.072784 41 H 5.774543 6.114227 5.893003 5.864627 5.764163 42 H 4.309026 5.251013 5.278467 4.281193 2.974661 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093775 4.721088 3.028426 2.508351 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950452 3.765420 2.422056 30 C 5.133134 4.137117 3.768406 2.486306 1.400057 31 C 8.829803 7.727400 6.620244 5.705448 4.229660 32 H 6.295734 7.319566 9.048613 9.454148 10.879516 33 H 5.003218 6.456376 8.792677 8.603400 9.779677 34 H 2.953776 3.063600 4.300278 4.664222 5.988476 35 H 4.922225 5.323825 6.752770 6.298446 6.962194 36 H 1.085130 2.130199 4.480236 3.913995 4.953053 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288260 4.840344 2.737469 2.738096 2.162736 39 H 8.220317 6.865147 5.070783 4.653169 3.404471 40 H 6.953861 6.157731 5.889772 4.632817 3.404746 41 H 4.484830 3.744484 4.035275 2.679132 2.147664 42 H 2.758846 4.154229 6.486018 6.219158 7.372821 43 H 3.082749 4.119793 6.095450 6.159419 7.451183 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913059 13.228275 13.598829 12.713584 11.341194 33 H 11.051023 12.175629 12.169919 11.034643 9.786547 34 H 6.961565 8.220348 8.621888 7.868482 6.543227 35 H 8.143683 8.961620 8.749869 7.670266 6.702925 36 H 6.254992 7.325195 7.327609 6.258514 4.970856 37 H 2.922595 4.252579 5.282394 5.303587 4.304206 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735863 9.783569 8.717103 7.449054 43 H 8.517900 9.746547 10.031470 9.150067 7.832220 31 32 33 34 35 31 C 0.000000 32 H 15.006345 0.000000 33 H 13.458669 4.166948 0.000000 34 H 10.008357 5.504251 6.080745 0.000000 35 H 9.851853 7.882536 6.996999 4.191179 0.000000 36 H 8.645729 6.865470 4.864485 3.963300 5.177159 37 H 6.622025 9.745326 9.771019 5.005286 7.556349 38 H 4.582951 11.781793 11.257492 6.905982 8.587797 39 H 2.675670 14.045804 13.147909 9.025650 9.915806 40 H 2.676301 13.175530 11.220868 8.449678 7.757636 41 H 4.595917 10.706332 8.914760 6.106199 5.945059 42 H 11.092389 5.195673 2.573301 4.785174 6.271877 43 H 11.396378 4.810907 3.530616 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591404 2.279746 0.000000 39 H 8.313977 4.705974 2.453818 0.000000 40 H 6.590297 6.321181 4.956552 4.303159 0.000000 41 H 4.194360 4.776273 4.296246 4.955347 2.475364 42 H 2.491825 7.491434 8.824391 10.690022 8.997266 43 H 3.227437 6.971400 8.518704 10.596885 9.608706 41 42 43 41 H 0.000000 42 H 6.657298 0.000000 43 H 7.234676 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258403 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8517349094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8175875299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000002 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2417 2037. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2494 2283. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001298 -0.000000314 -0.000000134 2 9 -0.000000246 -0.000001670 0.000000039 3 9 -0.000001129 0.000001171 0.000000079 4 8 0.000001130 0.000000736 -0.000000144 5 1 0.000001222 0.000000756 -0.000000102 6 7 0.000000083 0.000002053 -0.000000055 7 7 0.000000861 0.000001473 -0.000000095 8 7 0.000000276 0.000001796 -0.000000019 9 7 0.000000053 -0.000000137 -0.000000013 10 7 -0.000001008 -0.000001959 0.000000070 11 6 0.000000617 0.000001626 -0.000000008 12 6 -0.000000155 0.000002038 0.000000008 13 6 0.000000249 0.000001772 -0.000000029 14 6 0.000000193 0.000000608 -0.000000045 15 6 -0.000000117 0.000000397 0.000000110 16 6 -0.000000010 -0.000000476 0.000000031 17 6 -0.000000497 -0.000001053 -0.000000001 18 6 -0.000001277 -0.000000771 0.000000087 19 6 -0.000001547 -0.000000188 0.000000129 20 6 -0.000001092 0.000000392 0.000000122 21 6 0.000000123 0.000000620 -0.000000070 22 6 0.000000374 0.000000112 0.000000005 23 6 0.000001237 -0.000000720 -0.000000117 24 6 0.000000472 -0.000000572 -0.000000030 25 6 0.000000180 -0.000000873 -0.000000010 26 6 0.000000669 -0.000001233 -0.000000085 27 6 0.000000326 -0.000001543 -0.000000016 28 6 -0.000000426 -0.000001453 -0.000000019 29 6 -0.000000891 -0.000001034 0.000000071 30 6 -0.000000606 -0.000000863 0.000000030 31 6 -0.000000790 -0.000001685 0.000000188 32 1 0.000001058 0.000001451 -0.000000100 33 1 -0.000000709 0.000002383 0.000000075 34 1 0.000000609 -0.000000629 -0.000000063 35 1 -0.000001623 -0.000001372 0.000000172 36 1 -0.000000400 0.000000892 0.000000065 37 1 0.000001638 -0.000001045 -0.000000150 38 1 0.000001216 -0.000001268 -0.000000110 39 1 0.000000667 -0.000001772 -0.000000057 40 1 -0.000001483 -0.000001031 0.000000157 41 1 -0.000000935 -0.000000532 0.000000090 42 1 -0.000000316 0.000001889 0.000000014 43 1 0.000000705 0.000002030 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000026 Search for a local minimum. Step number 235 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -2.50D-11 DEPred=-4.87D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.10718349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 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0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11312 -0.00000 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D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 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=-2.663138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726212 5.241580 7.313070 2 9 0 -1.081855 8.017148 3.886784 3 9 0 3.941640 9.708356 4.064324 4 8 0 3.113922 5.632920 4.849590 5 1 0 3.282505 5.418422 3.910399 6 7 0 5.207458 7.486114 0.927577 7 7 0 4.350395 6.048701 2.434545 8 7 0 4.957716 7.084154 3.062231 9 7 0 2.066868 7.504843 8.473771 10 7 0 -0.539424 9.410676 15.374414 11 6 0 4.524263 6.338766 1.157639 12 6 0 5.457653 7.928362 2.149274 13 6 0 4.960710 7.154539 4.513463 14 6 0 3.562371 6.916853 5.053816 15 6 0 2.449994 8.030568 4.955205 16 6 0 1.092094 7.559598 4.616718 17 6 0 0.152588 8.435548 4.211219 18 6 0 0.395037 9.854171 4.354200 19 6 0 1.684708 10.264430 4.333315 20 6 0 2.693039 9.394714 4.472172 21 6 0 3.118934 7.538285 6.306807 22 6 0 2.337662 6.872041 7.368981 23 6 0 1.066121 5.465790 8.879124 24 6 0 1.345586 6.720386 9.345925 25 6 0 0.942362 7.281875 10.649965 26 6 0 0.409067 6.470534 11.659435 27 6 0 0.024218 7.012893 12.874887 28 6 0 0.175064 8.386302 13.099534 29 6 0 0.713375 9.206736 12.102148 30 6 0 1.092615 8.653097 10.889412 31 6 0 -0.219989 8.952802 14.357655 32 1 0 4.145291 5.699388 0.373742 33 1 0 5.983058 8.833427 2.414297 34 1 0 0.855996 6.507959 4.712339 35 1 0 -0.443609 10.491689 4.629302 36 1 0 3.764634 8.310656 6.711802 37 1 0 0.507897 4.673859 9.356450 38 1 0 0.300584 5.402592 11.506611 39 1 0 -0.386402 6.377475 13.651109 40 1 0 0.830858 10.269897 12.278335 41 1 0 1.509860 9.282253 10.112477 42 1 0 5.360167 8.120825 4.807221 43 1 0 5.603756 6.364772 4.909710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227662 0.000000 3 F 5.951013 5.303509 0.000000 4 O 2.854403 4.920984 4.232132 0.000000 5 H 3.745863 5.079524 4.343003 0.978013 0.000000 6 N 7.611276 6.970965 4.047201 4.816576 4.108286 7 N 5.598016 5.957610 4.026950 2.744847 1.927637 8 N 5.648657 6.166586 2.987145 2.949629 2.510057 9 N 2.566249 5.587250 5.273847 4.211307 5.162876 10 N 9.354129 11.584550 12.169087 11.763940 12.726699 11 C 6.849981 6.457070 4.488028 4.014696 3.157006 12 C 6.914278 6.766978 3.022266 4.248981 3.759339 13 C 4.686063 6.135912 2.786074 2.416388 2.488807 14 C 3.358905 4.913394 2.985871 1.375245 1.905524 15 C 3.723149 3.689940 2.415295 2.490115 2.933939 16 C 3.611873 2.338421 3.611400 2.802518 3.143472 17 C 4.722203 1.343193 3.999816 4.126953 4.357742 18 C 5.639409 2.402986 3.561416 5.045465 5.311337 19 C 5.840350 3.592150 2.339940 4.874432 5.120118 20 C 5.123863 4.060812 1.350450 3.804035 4.058812 21 C 2.868291 4.871596 3.227193 2.398733 3.203645 22 C 1.742239 5.012989 4.640925 2.912959 3.868789 23 C 1.714210 6.003889 7.032089 4.523114 5.440848 24 C 2.542488 6.113614 6.600210 4.952436 5.915379 25 C 3.988996 7.097795 7.632440 6.409296 7.373633 26 C 4.704901 8.064054 8.980439 7.375082 8.331335 27 C 6.080143 9.111417 10.011880 8.709534 9.670616 28 C 6.765981 9.305422 9.877750 9.180391 10.144195 29 C 6.299489 8.492948 8.676400 8.434120 9.383842 30 C 4.982982 7.359996 7.470765 7.048872 7.997834 31 C 8.196770 10.547862 11.128462 10.608481 11.571709 32 H 7.363138 6.710927 5.452861 4.593622 3.651203 33 H 7.417552 7.262750 2.766853 4.940228 4.603647 34 H 3.020727 2.591227 4.492623 2.425440 2.778154 35 H 6.282864 2.661211 4.490347 6.025960 6.335517 36 H 3.733083 5.617413 2.999006 3.325888 4.055283 37 H 2.445813 6.604705 8.071143 5.293670 6.157296 38 H 4.432169 8.173665 9.337265 7.230757 8.160548 39 H 6.776735 9.925433 11.033275 9.501230 10.452851 40 H 7.123165 8.896711 8.801265 9.049872 9.978463 41 H 4.920419 6.861248 6.532631 6.602168 7.519124 42 H 5.270195 6.508272 2.254854 3.352176 3.524762 43 H 4.698196 6.962336 3.828428 2.595861 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618693 6.149695 0.000000 10 N 15.666578 14.235639 13.682876 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401112 12 C 1.323149 2.200119 1.340192 7.188606 14.596798 13 C 3.609627 2.432542 1.452941 4.917425 12.381513 14 C 4.478417 2.869712 2.437497 3.778671 11.382382 15 C 4.911397 3.727338 3.281421 3.578195 10.927087 16 C 5.527330 4.202524 4.193508 3.978698 11.037045 17 C 6.102084 5.145404 5.122079 4.764455 11.227051 18 C 6.364655 5.814769 5.491832 5.028442 11.068650 19 C 5.632749 5.337001 4.737340 4.990465 11.295199 20 C 4.746494 4.253769 3.529218 4.469507 11.371365 21 C 5.770681 4.327789 3.756943 2.409086 9.955448 22 C 7.078453 5.392369 5.045570 1.301664 8.877457 23 C 9.190183 7.256641 7.183304 2.307281 7.767155 24 C 9.293491 7.566189 7.257040 1.377053 6.865391 25 C 10.618737 8.979339 8.586959 2.459685 5.389611 26 C 11.799523 10.040449 9.745700 3.737186 4.831681 27 C 13.031812 11.342231 10.983292 4.876911 3.509230 28 C 13.201964 11.689301 11.194499 5.074798 2.595171 29 C 12.166690 10.801094 10.209793 4.230071 3.509818 30 C 10.841214 9.427660 8.869348 2.846573 4.832466 31 C 14.559373 13.095142 12.565312 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555115 16.147457 33 H 2.151080 3.228111 2.128638 7.336137 14.520352 34 H 5.849481 4.196437 4.458583 4.075336 11.137900 35 H 7.393970 6.894894 6.575813 5.477562 10.799778 36 H 6.018211 4.873856 4.030771 2.576097 9.735287 37 H 10.051892 8.035406 8.076361 3.350222 7.729826 38 H 11.846283 9.955943 9.788978 4.091129 5.632961 39 H 13.943049 12.180174 11.882059 5.839035 3.491920 40 H 12.479734 11.274122 10.588507 4.862916 3.493084 41 H 10.062839 8.801996 8.150173 2.480887 5.648366 42 H 3.934185 3.308009 2.069213 4.966774 12.171050 43 H 4.155940 2.792356 2.085199 5.148968 12.511044 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612701 1.517837 0.000000 15 C 4.646105 4.114573 2.695600 1.577171 0.000000 16 C 5.023489 5.028158 3.891134 2.589680 1.476576 17 C 5.729955 5.714242 4.985015 3.826620 2.448591 18 C 6.294965 5.848121 5.306482 4.375992 2.812398 19 C 5.792998 4.945944 4.520627 3.905255 2.441833 20 C 4.866038 3.897324 3.187855 2.689580 1.467407 21 C 5.470623 4.786109 2.599130 1.467242 1.586395 22 C 6.606540 6.172156 3.887694 2.619525 2.679761 23 C 8.505420 8.404802 6.089227 4.792685 4.887774 24 C 8.791908 8.376162 6.050645 4.834763 4.713249 25 C 10.189392 9.647152 7.336210 6.189876 5.938332 26 C 11.280068 10.865388 8.500014 7.333262 7.179540 27 C 12.569755 12.058154 9.710943 8.584690 8.345143 28 C 12.873103 12.166497 9.906577 8.852497 8.463566 29 C 11.938609 11.099644 8.935295 7.939730 7.448356 30 C 10.575430 9.796367 7.606612 6.570267 6.119218 31 C 14.268200 13.502950 11.268607 10.247573 9.817606 32 H 1.080240 3.137377 4.463145 4.870843 5.412785 33 H 3.151286 1.079551 2.875824 4.062025 4.425307 34 H 5.110842 5.455465 4.160083 2.758308 2.217691 35 H 7.347038 6.895366 6.352688 5.385865 3.812645 36 H 5.942567 4.881508 2.756791 2.175434 2.211868 37 H 9.280281 9.329269 7.031062 5.733541 5.866020 38 H 11.216822 10.978827 8.584300 7.387205 7.378830 39 H 13.423968 12.994247 10.615649 9.476138 9.294977 40 H 12.359810 11.379275 9.330293 8.420080 7.827159 41 H 9.896457 8.990589 6.912632 5.949619 5.389621 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904358 3.175873 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639116 3.741093 4.073772 3.658352 2.644541 22 C 3.098245 4.146150 4.664311 4.598905 3.857677 23 C 4.748980 5.607436 6.339021 6.638824 6.124094 24 C 4.809774 5.543485 5.970048 6.148293 5.720238 25 C 6.041491 6.588790 6.822971 7.024726 6.759739 26 C 7.159082 7.707333 8.050818 8.348230 8.088517 27 C 8.344854 8.780636 8.989576 9.289143 9.132431 28 C 8.572196 8.888480 8.870395 9.091369 9.043698 29 C 7.673861 7.948331 7.781466 7.900441 7.884854 30 C 6.367293 6.747535 6.681181 6.777121 6.655247 31 C 9.927156 10.166441 10.062795 10.287644 10.315221 32 H 5.548445 6.176931 6.868092 6.524746 5.706277 33 H 5.513151 6.114051 6.002593 4.919981 3.920984 34 H 1.082049 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477921 4.394928 4.392598 3.714906 2.709140 37 H 5.579770 6.383569 7.202144 7.607316 7.135649 38 H 7.262904 7.902118 8.425109 8.775502 8.434702 39 H 9.230579 9.676658 9.956434 10.306270 10.140985 40 H 8.131072 8.300798 7.946992 7.990772 8.072784 41 H 5.774550 6.114241 5.893019 5.864636 5.764165 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721089 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409672 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492798 5.521954 4.950453 3.765420 2.422057 30 C 5.133132 4.137117 3.768406 2.486306 1.400057 31 C 8.829803 7.727400 6.620244 5.705448 4.229660 32 H 6.295729 7.319564 9.048612 9.454145 10.879512 33 H 5.003222 6.456380 8.792681 8.603404 9.779681 34 H 2.953775 3.063599 4.300275 4.664220 5.988473 35 H 4.922228 5.323830 6.752773 6.298450 6.962198 36 H 1.085130 2.130199 4.480236 3.913995 4.953053 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288263 4.840346 2.737468 2.738097 2.162736 39 H 8.220319 6.865148 5.070783 4.653169 3.404471 40 H 6.953859 6.157730 5.889773 4.632817 3.404746 41 H 4.484827 3.744482 4.035276 2.679132 2.147664 42 H 2.758847 4.154228 6.486018 6.219158 7.372821 43 H 3.082751 4.119795 6.095453 6.159423 7.451188 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913057 13.228272 13.598824 12.713577 11.341188 33 H 11.051028 12.175634 12.169922 11.034644 9.786548 34 H 6.961558 8.220341 8.621884 7.868482 6.543228 35 H 8.143680 8.961616 8.749871 7.670277 6.702938 36 H 6.254995 7.325198 7.327610 6.258512 4.970853 37 H 2.922593 4.252579 5.282395 5.303589 4.304208 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613344 9.735867 9.783569 8.717100 7.449051 43 H 8.517909 9.746556 10.031476 9.150068 7.832220 31 32 33 34 35 31 C 0.000000 32 H 15.006339 0.000000 33 H 13.458671 4.166948 0.000000 34 H 10.008353 5.504242 6.080754 0.000000 35 H 9.851854 7.882509 6.997008 4.191178 0.000000 36 H 8.645730 6.865466 4.864488 3.963300 5.177164 37 H 6.622026 9.745326 9.771023 5.005283 7.556351 38 H 4.582951 11.781792 11.257500 6.905972 8.587788 39 H 2.675670 14.045801 13.147915 9.025641 9.915797 40 H 2.676301 13.175521 11.220867 8.449681 7.757652 41 H 4.595917 10.706324 8.914758 6.106205 5.945081 42 H 11.092390 5.195673 2.573301 4.785175 6.271879 43 H 11.396384 4.810910 3.530611 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591409 2.279742 0.000000 39 H 8.313981 4.705973 2.453817 0.000000 40 H 6.590293 6.321184 4.956552 4.303159 0.000000 41 H 4.194353 4.776276 4.296246 4.955347 2.475364 42 H 2.491824 7.491434 8.824398 10.690027 8.997261 43 H 3.227440 6.971403 8.518717 10.596897 9.608705 41 42 43 41 H 0.000000 42 H 6.657291 0.000000 43 H 7.234672 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258406 0.0643660 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8520208225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8178734343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2113 372. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001325 -0.000000314 -0.000000113 2 9 -0.000000200 -0.000001662 0.000000039 3 9 -0.000001200 0.000001155 0.000000093 4 8 0.000001174 0.000000712 -0.000000085 5 1 0.000001212 0.000000763 -0.000000130 6 7 0.000000055 0.000002060 -0.000000021 7 7 0.000000968 0.000001463 -0.000000131 8 7 0.000000267 0.000001809 0.000000030 9 7 -0.000000012 -0.000000111 -0.000000042 10 7 -0.000001032 -0.000001928 0.000000177 11 6 0.000000669 0.000001531 -0.000000015 12 6 -0.000000255 0.000002089 -0.000000005 13 6 0.000000225 0.000001756 -0.000000053 14 6 0.000000157 0.000000598 -0.000000021 15 6 -0.000000158 0.000000517 -0.000000029 16 6 -0.000000032 -0.000000463 0.000000016 17 6 -0.000000547 -0.000001088 0.000000036 18 6 -0.000001231 -0.000000823 0.000000145 19 6 -0.000001465 -0.000000135 0.000000102 20 6 -0.000001108 0.000000394 0.000000133 21 6 0.000000179 0.000000560 -0.000000003 22 6 0.000000356 0.000000081 -0.000000038 23 6 0.000001236 -0.000000683 -0.000000168 24 6 0.000000494 -0.000000610 -0.000000012 25 6 0.000000173 -0.000000858 -0.000000020 26 6 0.000000653 -0.000001220 -0.000000071 27 6 0.000000364 -0.000001344 0.000000057 28 6 -0.000000461 -0.000001438 0.000000106 29 6 -0.000000991 -0.000001128 0.000000172 30 6 -0.000000614 -0.000000834 0.000000062 31 6 -0.000000680 -0.000001826 -0.000000158 32 1 0.000001068 0.000001444 -0.000000115 33 1 -0.000000709 0.000002387 0.000000078 34 1 0.000000607 -0.000000638 -0.000000069 35 1 -0.000001646 -0.000001338 0.000000163 36 1 -0.000000397 0.000000901 0.000000056 37 1 0.000001644 -0.000001056 -0.000000140 38 1 0.000001284 -0.000001308 -0.000000097 39 1 0.000000746 -0.000001782 -0.000000058 40 1 -0.000001538 -0.000001041 0.000000116 41 1 -0.000000979 -0.000000525 0.000000051 42 1 -0.000000311 0.000001905 0.000000029 43 1 0.000000711 0.000002028 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000891 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 0.000000059 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= -4.37D-11 DEPred=-2.66D-12 R= 1.64D+01 Trust test= 1.64D+01 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-8.81175693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59883 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 -0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 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1.21468 D23 2.27153 -0.00000 0.00000 -0.00002 -0.00002 2.27151 D24 0.11750 -0.00000 0.00000 -0.00002 -0.00002 0.11748 D25 -1.95540 -0.00000 0.00000 -0.00002 -0.00002 -1.95542 D26 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D27 -3.13019 0.00000 0.00000 0.00001 0.00001 -3.13018 D28 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D29 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D30 1.17751 -0.00000 0.00000 -0.00001 -0.00001 1.17750 D31 -1.30804 -0.00000 0.00000 -0.00002 -0.00002 -1.30805 D32 -2.61382 -0.00000 0.00000 -0.00001 -0.00001 -2.61383 D33 -2.99438 0.00000 0.00000 -0.00001 -0.00001 -2.99439 D34 0.80326 -0.00000 0.00000 -0.00001 -0.00001 0.80325 D35 -0.50252 0.00000 0.00000 -0.00001 -0.00001 -0.50253 D36 -0.89717 -0.00000 0.00000 -0.00001 -0.00001 -0.89718 D37 2.90047 -0.00000 0.00000 -0.00002 -0.00002 2.90045 D38 1.59469 0.00000 0.00000 -0.00001 -0.00001 1.59468 D39 -0.03274 -0.00000 0.00000 0.00001 0.00001 -0.03273 D40 -2.58366 -0.00000 0.00000 0.00001 0.00001 -2.58365 D41 2.44285 0.00000 0.00000 0.00001 0.00001 2.44286 D42 -0.10807 -0.00000 0.00000 0.00001 0.00001 -0.10806 D43 0.08109 0.00000 0.00000 -0.00001 -0.00001 0.08108 D44 2.67796 -0.00000 0.00000 -0.00000 -0.00000 2.67796 D45 -2.39948 0.00000 0.00000 -0.00001 -0.00001 -2.39948 D46 0.19740 -0.00000 0.00000 -0.00000 -0.00000 0.19740 D47 -2.87576 -0.00000 0.00000 -0.00000 -0.00000 -2.87576 D48 0.28219 -0.00000 0.00000 -0.00000 -0.00000 0.28218 D49 -0.25463 0.00000 0.00000 -0.00000 -0.00000 -0.25463 D50 2.90331 0.00000 0.00000 0.00000 0.00000 2.90332 D51 2.30892 -0.00000 0.00000 0.00000 0.00000 2.30892 D52 -0.81632 0.00000 0.00000 0.00000 0.00000 -0.81632 D53 0.02165 0.00000 0.00000 0.00000 0.00000 0.02165 D54 3.06573 0.00000 0.00000 -0.00000 -0.00000 3.06573 D55 -2.54978 0.00000 0.00000 0.00000 0.00000 -2.54978 D56 0.49430 0.00000 0.00000 -0.00000 -0.00000 0.49430 D57 1.17623 -0.00000 0.00000 0.00000 0.00000 1.17624 D58 -2.06287 -0.00000 0.00000 0.00000 0.00000 -2.06286 D59 -0.23587 0.00000 0.00000 -0.00000 -0.00000 -0.23587 D60 -2.57319 0.00000 0.00000 0.00000 0.00000 -2.57319 D61 2.28093 0.00000 0.00000 -0.00000 -0.00000 2.28092 D62 -0.05640 0.00000 0.00000 -0.00000 -0.00000 -0.05640 D63 3.12898 0.00000 0.00000 0.00000 0.00000 3.12898 D64 -0.20703 0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D66 2.91803 0.00000 0.00000 0.00000 0.00000 2.91803 D67 -2.84899 0.00000 0.00000 0.00000 0.00000 -2.84899 D68 0.46128 0.00000 0.00000 -0.00000 -0.00000 0.46128 D69 0.48346 0.00000 0.00000 0.00000 0.00000 0.48346 D70 -2.48946 0.00000 0.00000 0.00000 0.00000 -2.48946 D71 -0.25036 -0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71138 -0.00000 0.00000 -0.00000 -0.00000 2.71138 D73 2.79354 0.00000 0.00000 0.00000 0.00000 2.79354 D74 -0.24760 0.00000 0.00000 0.00000 0.00000 -0.24760 D75 -0.05206 0.00000 0.00000 0.00006 0.00006 -0.05200 D76 3.07271 -0.00000 0.00000 0.00005 0.00005 3.07276 D77 1.28434 0.00000 0.00000 0.00005 0.00005 1.28440 D78 -1.87407 0.00000 0.00000 0.00004 0.00004 -1.87403 D79 -2.66982 0.00000 0.00000 0.00005 0.00005 -2.66977 D80 0.45495 0.00000 0.00000 0.00004 0.00004 0.45499 D81 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D82 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D83 -3.12199 -0.00000 0.00000 0.00001 0.00001 -3.12198 D84 0.00948 0.00000 0.00000 0.00001 0.00001 0.00948 D85 -2.95254 0.00000 0.00000 0.00009 0.00009 -2.95245 D86 0.18965 0.00000 0.00000 0.00009 0.00009 0.18974 D87 0.19960 0.00000 0.00000 0.00009 0.00009 0.19969 D88 -2.94139 0.00000 0.00000 0.00009 0.00009 -2.94130 D89 -3.13201 -0.00000 0.00000 0.00000 0.00000 -3.13201 D90 0.02180 0.00000 0.00000 0.00001 0.00001 0.02181 D91 0.00898 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00001 0.00001 -3.12038 D93 3.13401 0.00000 0.00000 -0.00000 -0.00000 3.13401 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 0.00000 -0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00001 -0.00001 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-5.795206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726254 5.241557 7.313082 2 9 0 -1.081852 8.017248 3.886867 3 9 0 3.941683 9.708347 4.064332 4 8 0 3.113893 5.632918 4.849568 5 1 0 3.282477 5.418421 3.910377 6 7 0 5.207431 7.486091 0.927557 7 7 0 4.350383 6.048673 2.434527 8 7 0 4.957705 7.084126 3.062212 9 7 0 2.066873 7.504836 8.473764 10 7 0 -0.539496 9.410683 15.374375 11 6 0 4.524242 6.338741 1.157621 12 6 0 5.457632 7.928338 2.149253 13 6 0 4.960709 7.154505 4.513444 14 6 0 3.562370 6.916838 5.053806 15 6 0 2.450016 8.030582 4.955224 16 6 0 1.092101 7.559644 4.616756 17 6 0 0.152606 8.435618 4.211283 18 6 0 0.395088 9.854235 4.354274 19 6 0 1.684767 10.264466 4.333369 20 6 0 2.693083 9.394727 4.472201 21 6 0 3.118963 7.538265 6.306809 22 6 0 2.337682 6.872027 7.368982 23 6 0 1.066153 5.465772 8.879131 24 6 0 1.345597 6.720377 9.345921 25 6 0 0.942357 7.281870 10.649953 26 6 0 0.409164 6.470512 11.659464 27 6 0 0.024298 7.012874 12.874908 28 6 0 0.175023 8.386304 13.099507 29 6 0 0.713232 9.206756 12.102080 30 6 0 1.092491 8.653114 10.889352 31 6 0 -0.220047 8.952807 14.357621 32 1 0 4.145269 5.699362 0.373725 33 1 0 5.983037 8.833404 2.414276 34 1 0 0.855983 6.508009 4.712371 35 1 0 -0.443539 10.491768 4.629398 36 1 0 3.764687 8.310614 6.711808 37 1 0 0.507932 4.673841 9.356460 38 1 0 0.300783 5.402554 11.506677 39 1 0 -0.386239 6.377443 13.651163 40 1 0 0.830620 10.269934 12.278231 41 1 0 1.509659 9.282283 10.112386 42 1 0 5.360182 8.120784 4.807203 43 1 0 5.603746 6.364727 4.909682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227701 0.000000 3 F 5.951026 5.303510 0.000000 4 O 2.854401 4.920986 4.232133 0.000000 5 H 3.745866 5.079550 4.343008 0.978013 0.000000 6 N 7.611271 6.970992 4.047208 4.816567 4.108275 7 N 5.598016 5.957664 4.026973 2.744846 1.927634 8 N 5.648649 6.166606 2.987153 2.949626 2.510049 9 N 2.566249 5.587187 5.273846 4.211309 5.162879 10 N 9.354126 11.584414 12.169085 11.763942 12.726700 11 C 6.849981 6.457125 4.488050 4.014691 3.156998 12 C 6.914268 6.766984 3.022261 4.248973 3.759327 13 C 4.686047 6.135916 2.786077 2.416389 2.488803 14 C 3.358900 4.913395 2.985876 1.375244 1.905525 15 C 3.723169 3.689941 2.415295 2.490119 2.933953 16 C 3.611903 2.338421 3.611400 2.802520 3.143494 17 C 4.722239 1.343193 3.999817 4.126955 4.357765 18 C 5.639445 2.402986 3.561416 5.045467 5.311357 19 C 5.840378 3.592150 2.339940 4.874434 5.120132 20 C 5.123883 4.060813 1.350450 3.804037 4.058823 21 C 2.868291 4.871591 3.227201 2.398735 3.203649 22 C 1.742240 5.012970 4.640931 2.912961 3.868793 23 C 1.714210 6.003886 7.032097 4.523113 5.440850 24 C 2.542488 6.113563 6.600213 4.952437 5.915381 25 C 3.988995 7.097714 7.632440 6.409297 7.373635 26 C 4.704901 8.064042 8.980439 7.375080 8.331336 27 C 6.080142 9.111379 10.011879 8.709533 9.670617 28 C 6.765979 9.305304 9.877748 9.180392 10.144196 29 C 6.299486 8.492761 8.676398 8.434123 9.383843 30 C 4.982979 7.359816 7.470763 7.048875 7.997835 31 C 8.196767 10.547733 11.128460 10.608482 11.571710 32 H 7.363144 6.711003 5.452888 4.593617 3.651198 33 H 7.417538 7.262733 2.766828 4.940217 4.603635 34 H 3.020756 2.591228 4.492623 2.425442 2.778178 35 H 6.282903 2.661212 4.490347 6.025962 6.335538 36 H 3.733075 5.617411 2.999019 3.325888 4.055284 37 H 2.445814 6.604713 8.071153 5.293670 6.157299 38 H 4.432170 8.173726 9.337264 7.230751 8.160547 39 H 6.776735 9.925438 11.033275 9.501228 10.452853 40 H 7.123162 8.896467 8.801263 9.049878 9.978465 41 H 4.920415 6.861001 6.532628 6.602173 7.519124 42 H 5.270181 6.508268 2.254851 3.352177 3.524759 43 H 4.698168 6.962342 3.828429 2.595867 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618701 6.149699 0.000000 10 N 15.666581 14.235648 13.682889 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805407 15.401116 12 C 1.323149 2.200119 1.340192 7.188605 14.596806 13 C 3.609627 2.432541 1.452941 4.917433 12.381535 14 C 4.478416 2.869721 2.437498 3.778672 11.382385 15 C 4.911405 3.727368 3.281429 3.578174 10.927057 16 C 5.527345 4.202566 4.193522 3.978654 11.036975 17 C 6.102107 5.145455 5.122097 4.764401 11.226949 18 C 6.364679 5.814817 5.491849 5.028393 11.068550 19 C 5.632769 5.337043 4.737355 4.990434 11.295136 20 C 4.746508 4.253803 3.529230 4.469489 11.371333 21 C 5.770682 4.327800 3.756944 2.409088 9.955452 22 C 7.078452 5.392376 5.045570 1.301664 8.877457 23 C 9.190179 7.256642 7.183299 2.307281 7.767151 24 C 9.293488 7.566194 7.257041 1.377053 6.865390 25 C 10.618736 8.979345 8.586963 2.459685 5.389610 26 C 11.799516 10.040448 9.745690 3.737179 4.831680 27 C 13.031807 11.342233 10.983287 4.876906 3.509229 28 C 13.201965 11.689309 11.194508 5.074799 2.595171 29 C 12.166695 10.801108 10.209815 4.230077 3.509818 30 C 10.841219 9.427674 8.869370 2.846582 4.832466 31 C 14.559374 13.095151 12.565323 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555121 16.147459 33 H 2.151080 3.228111 2.128638 7.336132 14.520360 34 H 5.849492 4.196474 4.458594 4.075291 11.137828 35 H 7.393996 6.894944 6.575830 5.477506 10.799651 36 H 6.018214 4.873864 4.030771 2.576109 9.735307 37 H 10.051888 8.035406 8.076356 3.350222 7.729817 38 H 11.846269 9.955934 9.788953 4.091116 5.632961 39 H 13.943041 12.180173 11.882047 5.839027 3.491918 40 H 12.479745 11.274142 10.588541 4.862926 3.493084 41 H 10.062848 8.802015 8.150207 2.480904 5.648367 42 H 3.934186 3.308010 2.069213 4.966784 12.171079 43 H 4.155941 2.792347 2.085198 5.148980 12.511078 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054584 3.612697 1.517837 0.000000 15 C 4.646130 4.114569 2.695600 1.577173 0.000000 16 C 5.023526 5.028158 3.891136 2.589679 1.476576 17 C 5.730005 5.714246 4.985018 3.826621 2.448591 18 C 6.295015 5.848124 5.306484 4.375994 2.812398 19 C 5.793040 4.945945 4.520628 3.905257 2.441833 20 C 4.866070 3.897322 3.187856 2.689583 1.467407 21 C 5.470631 4.786105 2.599126 1.467241 1.586395 22 C 6.606545 6.172151 3.887693 2.619524 2.679757 23 C 8.505420 8.404795 6.089220 4.792681 4.887778 24 C 8.791910 8.376159 6.050647 4.834762 4.713237 25 C 10.189395 9.647152 7.336220 6.189877 5.938312 26 C 11.280068 10.865376 8.500000 7.333254 7.179535 27 C 12.569756 12.058146 9.710937 8.584685 8.345133 28 C 12.873106 12.166501 9.906594 8.852500 8.463539 29 C 11.938614 11.099660 8.935334 7.939740 7.448313 30 C 10.575435 9.796381 7.606651 6.570277 6.119175 31 C 14.268203 13.502956 11.268626 10.247576 9.817577 32 H 1.080240 3.137377 4.463144 4.870850 5.412818 33 H 3.151287 1.079551 2.875824 4.062016 4.425288 34 H 5.110873 5.455464 4.160085 2.758306 2.217691 35 H 7.347090 6.895369 6.352689 5.385866 3.812645 36 H 5.942575 4.881507 2.756784 2.175434 2.211869 37 H 9.280281 9.329262 7.031054 5.733538 5.866028 38 H 11.216818 10.978800 8.584261 7.387188 7.378840 39 H 13.423968 12.994231 10.615630 9.476128 9.294976 40 H 12.359817 11.379301 9.330351 8.420096 7.827105 41 H 9.896462 8.990615 6.912694 5.949637 5.389559 42 H 4.146555 2.666689 1.086079 2.177712 2.915324 43 H 3.904352 3.175878 1.092818 2.119627 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388956 1.353514 0.000000 20 C 2.439583 2.728001 2.346452 1.338813 0.000000 21 C 2.639111 3.741089 4.073771 3.658354 2.644544 22 C 3.098231 4.146135 4.664301 4.598901 3.857676 23 C 4.748980 5.607437 6.339027 6.638832 6.124101 24 C 4.809743 5.543445 5.970014 6.148275 5.720228 25 C 6.041444 6.588726 6.822913 7.024691 6.759721 26 C 7.159074 7.707325 8.050812 8.348228 8.088514 27 C 8.344833 8.780607 8.989551 9.289128 9.132422 28 C 8.572133 8.888389 8.870307 9.091314 9.043669 29 C 7.673760 7.948184 7.781320 7.900348 7.884808 30 C 6.367192 6.747391 6.681040 6.777031 6.655202 31 C 9.927088 10.166343 10.062699 10.287584 10.315190 32 H 5.548495 6.176998 6.868158 6.524801 5.706318 33 H 5.513133 6.114033 6.002572 4.919957 3.920961 34 H 1.082050 2.112227 3.396747 3.865423 3.430125 35 H 3.309939 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394927 4.392600 3.714913 2.709147 37 H 5.579777 6.383578 7.202158 7.607330 7.135660 38 H 7.262935 7.902164 8.425154 8.775531 8.434713 39 H 9.230580 9.676662 9.956440 10.306275 10.140985 40 H 8.130943 8.300606 7.946797 7.990646 8.072723 41 H 5.774408 6.114037 5.892813 5.864502 5.764098 42 H 4.309022 5.251009 5.278462 4.281188 2.974656 43 H 4.676385 5.872928 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721083 3.028430 2.508350 1.400610 27 C 7.279623 5.973844 4.409674 3.779568 2.421903 28 C 7.451624 6.309441 5.209146 4.270242 2.794439 29 C 6.492809 5.521958 4.950446 3.765419 2.422056 30 C 5.133145 4.137122 3.768399 2.486305 1.400057 31 C 8.829807 7.727399 6.620240 5.705447 4.229659 32 H 6.295741 7.319572 9.048615 9.454149 10.879515 33 H 5.003211 6.456371 8.792670 8.603397 9.779677 34 H 2.953768 3.063581 4.300269 4.664184 5.988423 35 H 4.922226 5.323818 6.752779 6.298411 6.962128 36 H 1.085130 2.130201 4.480235 3.914001 4.953065 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288245 4.840333 2.737478 2.738094 2.162735 39 H 8.220310 6.865141 5.070787 4.653168 3.404470 40 H 6.953877 6.157738 5.889765 4.632817 3.404746 41 H 4.484849 3.744492 4.035266 2.679132 2.147664 42 H 2.758842 4.154228 6.486013 6.219164 7.372834 43 H 3.082743 4.119792 6.095440 6.159427 7.451202 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913062 13.228276 13.598825 12.713576 11.341186 33 H 11.051010 12.175620 12.169926 11.034663 9.786565 34 H 6.961548 8.220317 8.621819 7.868381 6.543127 35 H 8.143674 8.961585 8.749762 7.670094 6.702765 36 H 6.254982 7.325192 7.327627 6.258553 4.970896 37 H 2.922602 4.252582 5.282387 5.303574 4.304193 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144501 1.083309 42 H 8.613330 9.735861 9.783593 8.717151 7.449101 43 H 8.517888 9.746546 10.031502 9.150128 7.832279 31 32 33 34 35 31 C 0.000000 32 H 15.006340 0.000000 33 H 13.458677 4.166948 0.000000 34 H 10.008283 5.504286 6.080739 0.000000 35 H 9.851734 7.882580 6.996986 4.191179 0.000000 36 H 8.645749 6.865477 4.864480 3.963294 5.177164 37 H 6.622017 9.745330 9.771012 5.005285 7.556367 38 H 4.582951 11.781799 11.257464 6.906002 8.587844 39 H 2.675669 14.045808 13.147892 9.025640 9.915805 40 H 2.676301 13.175518 11.220901 8.449554 7.757405 41 H 4.595917 10.706320 8.914791 6.106067 5.944829 42 H 11.092416 5.195674 2.573301 4.785170 6.271871 43 H 11.396415 4.810902 3.530621 4.754022 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591374 2.279773 0.000000 39 H 8.313964 4.705983 2.453820 0.000000 40 H 6.590352 6.321165 4.956552 4.303159 0.000000 41 H 4.194428 4.776255 4.296245 4.955347 2.475365 42 H 2.491819 7.491428 8.824355 10.690006 8.997335 43 H 3.227425 6.971388 8.518658 10.596866 9.608792 41 42 43 41 H 0.000000 42 H 6.657370 0.000000 43 H 7.234764 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258415 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8523752702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8182278754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000057 0.000053 -0.000033 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2912 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3245 240. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001375 -0.000000155 -0.000000111 2 9 -0.000000340 -0.000001707 -0.000000006 3 9 -0.000001394 0.000001060 0.000000205 4 8 0.000000917 0.000000453 -0.000000027 5 1 0.000001234 0.000000868 -0.000000102 6 7 -0.000000068 0.000001926 -0.000000032 7 7 0.000000867 0.000001439 -0.000000002 8 7 0.000000118 0.000001736 -0.000000196 9 7 0.000000127 -0.000000174 0.000000120 10 7 -0.000000989 -0.000001994 -0.000000022 11 6 0.000000736 0.000001779 -0.000000171 12 6 0.000000032 0.000002037 0.000000201 13 6 0.000000201 0.000001548 0.000000015 14 6 0.000000922 0.000001546 -0.000000127 15 6 -0.000000447 -0.000000175 0.000000003 16 6 0.000000105 -0.000000543 -0.000000027 17 6 -0.000000415 -0.000000747 0.000000102 18 6 -0.000001377 -0.000001065 0.000000076 19 6 -0.000001368 -0.000000215 0.000000241 20 6 -0.000000735 0.000000652 -0.000000091 21 6 -0.000000425 0.000000483 0.000000135 22 6 0.000000566 -0.000000004 -0.000000129 23 6 0.000001134 -0.000000681 -0.000000002 24 6 0.000000471 -0.000000605 -0.000000066 25 6 0.000000211 -0.000000865 -0.000000027 26 6 0.000000645 -0.000001202 -0.000000015 27 6 0.000000334 -0.000001681 -0.000000160 28 6 -0.000000423 -0.000001422 -0.000000004 29 6 -0.000000834 -0.000001095 0.000000001 30 6 -0.000000588 -0.000000798 0.000000028 31 6 -0.000000846 -0.000001589 0.000000355 32 1 0.000001016 0.000001463 -0.000000107 33 1 -0.000000707 0.000002400 -0.000000000 34 1 0.000000577 -0.000000648 -0.000000020 35 1 -0.000001657 -0.000001306 0.000000132 36 1 -0.000000422 0.000000971 -0.000000043 37 1 0.000001645 -0.000001082 -0.000000169 38 1 0.000001188 -0.000001290 -0.000000126 39 1 0.000000648 -0.000001789 -0.000000047 40 1 -0.000001485 -0.000000984 0.000000151 41 1 -0.000000932 -0.000000529 0.000000125 42 1 -0.000000279 0.000001940 0.000000022 43 1 0.000000661 0.000002044 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000068 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 3.64D-11 DEPred=-5.80D-11 R=-6.28D-01 Trust test=-6.28D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-8.01310715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56551 0.43449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59883 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 0.00000 -0.00000 0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 -0.00000 0.00000 -0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 -0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12474 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 -0.00000 -0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00441 0.00000 0.00000 -0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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 0.000031 0.000004 NO Predicted change in Energy=-3.049887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726243 5.241565 7.313079 2 9 0 -1.081853 8.017206 3.886837 3 9 0 3.941666 9.708349 4.064328 4 8 0 3.113906 5.632918 4.849578 5 1 0 3.282486 5.418422 3.910386 6 7 0 5.207441 7.486102 0.927564 7 7 0 4.350380 6.048689 2.434532 8 7 0 4.957708 7.084138 3.062218 9 7 0 2.066874 7.504839 8.473768 10 7 0 -0.539475 9.410682 15.374387 11 6 0 4.524244 6.338756 1.157626 12 6 0 5.457644 7.928346 2.149260 13 6 0 4.960710 7.154518 4.513450 14 6 0 3.562371 6.916844 5.053811 15 6 0 2.450008 8.030576 4.955217 16 6 0 1.092099 7.559625 4.616744 17 6 0 0.152599 8.435588 4.211260 18 6 0 0.395068 9.854208 4.354245 19 6 0 1.684744 10.264450 4.333347 20 6 0 2.693066 9.394720 4.472189 21 6 0 3.118954 7.538273 6.306809 22 6 0 2.337678 6.872032 7.368983 23 6 0 1.066145 5.465778 8.879130 24 6 0 1.345596 6.720380 9.345924 25 6 0 0.942361 7.281872 10.649959 26 6 0 0.409125 6.470521 11.659452 27 6 0 0.024263 7.012882 12.874899 28 6 0 0.175037 8.386304 13.099517 29 6 0 0.713289 9.206748 12.102107 30 6 0 1.092542 8.653107 10.889376 31 6 0 -0.220029 8.952807 14.357632 32 1 0 4.145266 5.699381 0.373729 33 1 0 5.983054 8.833409 2.414284 34 1 0 0.855989 6.507988 4.712362 35 1 0 -0.443566 10.491735 4.629360 36 1 0 3.764668 8.310631 6.711805 37 1 0 0.507923 4.673847 9.356458 38 1 0 0.300702 5.402570 11.506650 39 1 0 -0.386309 6.377457 13.651140 40 1 0 0.830714 10.269920 12.278272 41 1 0 1.509742 9.282271 10.112423 42 1 0 5.360178 8.120799 4.807209 43 1 0 5.603751 6.364743 4.909690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227688 0.000000 3 F 5.951020 5.303510 0.000000 4 O 2.854401 4.920985 4.232132 0.000000 5 H 3.745863 5.079536 4.343004 0.978013 0.000000 6 N 7.611274 6.970982 4.047204 4.816573 4.108282 7 N 5.598014 5.957634 4.026958 2.744846 1.927635 8 N 5.648651 6.166597 2.987147 2.949628 2.510053 9 N 2.566249 5.587212 5.273847 4.211308 5.162877 10 N 9.354127 11.584462 12.169086 11.763941 12.726698 11 C 6.849981 6.457098 4.488036 4.014694 3.157002 12 C 6.914273 6.766985 3.022264 4.248978 3.759334 13 C 4.686052 6.135914 2.786075 2.416389 2.488805 14 C 3.358902 4.913395 2.985873 1.375245 1.905524 15 C 3.723161 3.689940 2.415295 2.490117 2.933946 16 C 3.611892 2.338421 3.611400 2.802519 3.143483 17 C 4.722226 1.343193 3.999817 4.126954 4.357753 18 C 5.639432 2.402986 3.561416 5.045466 5.311346 19 C 5.840368 3.592150 2.339940 4.874432 5.120124 20 C 5.123876 4.060813 1.350450 3.804036 4.058816 21 C 2.868291 4.871593 3.227197 2.398734 3.203647 22 C 1.742240 5.012979 4.640928 2.912960 3.868790 23 C 1.714210 6.003888 7.032094 4.523112 5.440848 24 C 2.542488 6.113583 6.600211 4.952436 5.915379 25 C 3.988996 7.097744 7.632440 6.409296 7.373633 26 C 4.704900 8.064043 8.980439 7.375080 8.331335 27 C 6.080142 9.111389 10.011880 8.709533 9.670615 28 C 6.765980 9.305346 9.877749 9.180391 10.144195 29 C 6.299487 8.492832 8.676399 8.434121 9.383841 30 C 4.982980 7.359885 7.470764 7.048873 7.997834 31 C 8.196768 10.547779 11.128462 10.608481 11.571709 32 H 7.363141 6.710962 5.452871 4.593620 3.651201 33 H 7.417545 7.262748 2.766845 4.940224 4.603642 34 H 3.020745 2.591228 4.492623 2.425441 2.778166 35 H 6.282890 2.661212 4.490347 6.025961 6.335526 36 H 3.733078 5.617412 2.999013 3.325888 4.055283 37 H 2.445814 6.604710 8.071149 5.293669 6.157296 38 H 4.432169 8.173697 9.337264 7.230752 8.160546 39 H 6.776735 9.925430 11.033275 9.501228 10.452851 40 H 7.123163 8.896562 8.801264 9.049875 9.978463 41 H 4.920417 6.861099 6.532630 6.602171 7.519123 42 H 5.270186 6.508270 2.254853 3.352176 3.524760 43 H 4.698178 6.962339 3.828428 2.595864 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618696 6.149698 0.000000 10 N 15.666581 14.235643 13.682885 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805405 15.401112 12 C 1.323149 2.200119 1.340192 7.188607 14.596806 13 C 3.609627 2.432542 1.452941 4.917431 12.381529 14 C 4.478417 2.869716 2.437497 3.778672 11.382384 15 C 4.911403 3.727350 3.281425 3.578182 10.927068 16 C 5.527340 4.202543 4.193515 3.978671 11.036999 17 C 6.102099 5.145426 5.122088 4.764422 11.226985 18 C 6.364669 5.814789 5.491840 5.028413 11.068587 19 C 5.632759 5.337018 4.737346 4.990447 11.295160 20 C 4.746501 4.253782 3.529223 4.469497 11.371346 21 C 5.770683 4.327793 3.756944 2.409087 9.955450 22 C 7.078454 5.392371 5.045570 1.301664 8.877457 23 C 9.190182 7.256640 7.183301 2.307281 7.767152 24 C 9.293490 7.566190 7.257040 1.377053 6.865390 25 C 10.618737 8.979341 8.586962 2.459685 5.389610 26 C 11.799520 10.040447 9.745695 3.737182 4.831680 27 C 13.031810 11.342231 10.983290 4.876908 3.509229 28 C 13.201966 11.689304 11.194505 5.074799 2.595171 29 C 12.166694 10.801100 10.209807 4.230075 3.509818 30 C 10.841218 9.427666 8.869362 2.846578 4.832466 31 C 14.559375 13.095146 12.565320 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555116 16.147455 33 H 2.151080 3.228111 2.128638 7.336137 14.520362 34 H 5.849491 4.196455 4.458590 4.075307 11.137852 35 H 7.393985 6.894915 6.575821 5.477530 10.799698 36 H 6.018213 4.873859 4.030771 2.576105 9.735301 37 H 10.051891 8.035404 8.076357 3.350222 7.729821 38 H 11.846276 9.955937 9.788964 4.091121 5.632961 39 H 13.943045 12.180172 11.882053 5.839030 3.491919 40 H 12.479742 11.274131 10.588528 4.862922 3.493084 41 H 10.062845 8.802004 8.150193 2.480897 5.648366 42 H 3.934185 3.308010 2.069213 4.966781 12.171071 43 H 4.155940 2.792353 2.085199 5.148977 12.511069 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054582 3.612701 1.517837 0.000000 15 C 4.646117 4.114574 2.695600 1.577172 0.000000 16 C 5.023507 5.028162 3.891135 2.589680 1.476576 17 C 5.729979 5.714248 4.985017 3.826620 2.448591 18 C 6.294987 5.848126 5.306483 4.375993 2.812398 19 C 5.793016 4.945947 4.520627 3.905256 2.441833 20 C 4.866051 3.897325 3.187855 2.689581 1.467407 21 C 5.470627 4.786109 2.599128 1.467242 1.586395 22 C 6.606543 6.172155 3.887694 2.619524 2.679759 23 C 8.505419 8.404799 6.089223 4.792682 4.887776 24 C 8.791909 8.376162 6.050647 4.834763 4.713242 25 C 10.189393 9.647154 7.336217 6.189877 5.938319 26 C 11.280067 10.865383 8.500007 7.333258 7.179536 27 C 12.569755 12.058151 9.710941 8.584687 8.345136 28 C 12.873104 12.166502 9.906589 8.852499 8.463549 29 C 11.938610 11.099656 8.935320 7.939736 7.448329 30 C 10.575431 9.796378 7.606637 6.570273 6.119191 31 C 14.268200 13.502956 11.268621 10.247575 9.817587 32 H 1.080240 3.137377 4.463145 4.870846 5.412800 33 H 3.151286 1.079551 2.875824 4.062022 4.425302 34 H 5.110859 5.455469 4.160085 2.758307 2.217691 35 H 7.347061 6.895370 6.352689 5.385865 3.812645 36 H 5.942571 4.881509 2.756788 2.175434 2.211869 37 H 9.280280 9.329266 7.031057 5.733539 5.866025 38 H 11.216819 10.978813 8.584278 7.387195 7.378835 39 H 13.423967 12.994240 10.615640 9.476132 9.294975 40 H 12.359812 11.379293 9.330329 8.420090 7.827126 41 H 9.896458 8.990606 6.912670 5.949630 5.389584 42 H 4.146555 2.666689 1.086079 2.177712 2.915328 43 H 3.904356 3.175874 1.092818 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741091 4.073771 3.658354 2.644543 22 C 3.098237 4.146142 4.664306 4.598903 3.857677 23 C 4.748979 5.607437 6.339026 6.638830 6.124099 24 C 4.809755 5.543461 5.970028 6.148283 5.720233 25 C 6.041461 6.588750 6.822935 7.024705 6.759729 26 C 7.159074 7.707325 8.050813 8.348228 8.088515 27 C 8.344838 8.780615 8.989559 9.289133 9.132425 28 C 8.572155 8.888422 8.870340 9.091335 9.043680 29 C 7.673798 7.948241 7.781377 7.900385 7.884827 30 C 6.367231 6.747447 6.681096 6.777068 6.655220 31 C 9.927112 10.166378 10.062734 10.287607 10.315202 32 H 5.548469 6.176962 6.868121 6.524768 5.706294 33 H 5.513147 6.114048 6.002588 4.919975 3.920978 34 H 1.082050 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394927 4.392599 3.714910 2.709144 37 H 5.579773 6.383574 7.202153 7.607325 7.135656 38 H 7.262920 7.902143 8.425134 8.775519 8.434709 39 H 9.230576 9.676656 9.956435 10.306272 10.140984 40 H 8.130992 8.300681 7.946874 7.990696 8.072748 41 H 5.774464 6.114118 5.892896 5.864557 5.764125 42 H 4.309025 5.251012 5.278466 4.281192 2.974660 43 H 4.676383 5.872926 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279626 5.973846 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705447 4.229659 32 H 6.295735 7.319567 9.048613 9.454146 10.879511 33 H 5.003219 6.456378 8.792677 8.603403 9.779682 34 H 2.953771 3.063587 4.300270 4.664196 5.988440 35 H 4.922227 5.323824 6.752779 6.298428 6.962156 36 H 1.085130 2.130200 4.480236 3.913999 4.953061 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288253 4.840338 2.737473 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953870 6.157735 5.889768 4.632817 3.404746 41 H 4.484840 3.744488 4.035270 2.679132 2.147664 42 H 2.758844 4.154228 6.486015 6.219162 7.372830 43 H 3.082747 4.119793 6.095445 6.159426 7.451199 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913058 13.228272 13.598821 12.713573 11.341184 33 H 11.051021 12.175630 12.169929 11.034660 9.786563 34 H 6.961548 8.220322 8.621841 7.868418 6.543164 35 H 8.143675 8.961595 8.749804 7.670166 6.702834 36 H 6.254989 7.325196 7.327621 6.258537 4.970880 37 H 2.922598 4.252580 5.282390 5.303580 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735866 9.783586 8.717132 7.449082 43 H 8.517900 9.746554 10.031496 9.150107 7.832257 31 32 33 34 35 31 C 0.000000 32 H 15.006336 0.000000 33 H 13.458680 4.166948 0.000000 34 H 10.008306 5.504264 6.080752 0.000000 35 H 9.851779 7.882540 6.997003 4.191179 0.000000 36 H 8.645743 6.865471 4.864486 3.963296 5.177164 37 H 6.622021 9.745327 9.771018 5.005282 7.556363 38 H 4.582951 11.781795 11.257482 6.905986 8.587820 39 H 2.675669 14.045803 13.147905 9.025635 9.915799 40 H 2.676301 13.175515 11.220892 8.449601 7.757502 41 H 4.595917 10.706318 8.914783 6.106120 5.944931 42 H 11.092409 5.195673 2.573301 4.785173 6.271875 43 H 11.396407 4.810907 3.530614 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591390 2.279759 0.000000 39 H 8.313972 4.705978 2.453819 0.000000 40 H 6.590330 6.321173 4.956552 4.303159 0.000000 41 H 4.194398 4.776264 4.296245 4.955347 2.475364 42 H 2.491822 7.491430 8.824374 10.690017 8.997307 43 H 3.227433 6.971394 8.518684 10.596882 9.608760 41 42 43 41 H 0.000000 42 H 6.657340 0.000000 43 H 7.234729 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258414 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8523820579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8182346623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000030 -0.000025 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2631 2503. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2152 1826. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001343 -0.000000255 -0.000000106 2 9 -0.000000267 -0.000001689 0.000000018 3 9 -0.000001223 0.000001123 0.000000110 4 8 0.000001065 0.000000576 -0.000000047 5 1 0.000001198 0.000000789 -0.000000151 6 7 0.000000005 0.000001988 0.000000034 7 7 0.000000876 0.000001440 -0.000000084 8 7 0.000000267 0.000001786 -0.000000062 9 7 0.000000027 -0.000000139 0.000000004 10 7 -0.000001008 -0.000001963 0.000000060 11 6 0.000000656 0.000001654 -0.000000124 12 6 -0.000000125 0.000002109 0.000000049 13 6 0.000000233 0.000001646 -0.000000009 14 6 0.000000523 0.000001098 -0.000000032 15 6 -0.000000364 0.000000129 -0.000000043 16 6 0.000000028 -0.000000503 -0.000000013 17 6 -0.000000433 -0.000000910 0.000000075 18 6 -0.000001286 -0.000000951 0.000000113 19 6 -0.000001551 -0.000000058 0.000000127 20 6 -0.000000942 0.000000427 0.000000141 21 6 -0.000000039 0.000000533 0.000000035 22 6 0.000000430 0.000000062 -0.000000055 23 6 0.000001159 -0.000000719 -0.000000107 24 6 0.000000543 -0.000000568 -0.000000053 25 6 0.000000175 -0.000000882 -0.000000003 26 6 0.000000613 -0.000001217 -0.000000053 27 6 0.000000327 -0.000001564 -0.000000056 28 6 -0.000000432 -0.000001449 0.000000012 29 6 -0.000000882 -0.000001072 0.000000038 30 6 -0.000000569 -0.000000795 0.000000067 31 6 -0.000000785 -0.000001684 0.000000174 32 1 0.000001053 0.000001447 -0.000000096 33 1 -0.000000691 0.000002375 0.000000047 34 1 0.000000605 -0.000000615 -0.000000049 35 1 -0.000001635 -0.000001346 0.000000139 36 1 -0.000000414 0.000000926 0.000000010 37 1 0.000001650 -0.000001068 -0.000000148 38 1 0.000001252 -0.000001285 -0.000000099 39 1 0.000000703 -0.000001783 -0.000000045 40 1 -0.000001517 -0.000001011 0.000000137 41 1 -0.000000959 -0.000000532 0.000000092 42 1 -0.000000297 0.000001904 0.000000020 43 1 0.000000686 0.000002041 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 RMS 0.000000888 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 238 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -1.46D-11 DEPred=-3.05D-11 R= 4.77D-01 Trust test= 4.77D-01 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.77668279D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 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2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 0.00000 -0.00000 -0.00000 2.11406 A25 2.11311 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.729025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726253 5.241560 7.313084 2 9 0 -1.081850 8.017210 3.886844 3 9 0 3.941672 9.708346 4.064335 4 8 0 3.113905 5.632916 4.849577 5 1 0 3.282480 5.418423 3.910384 6 7 0 5.207437 7.486106 0.927562 7 7 0 4.350365 6.048696 2.434527 8 7 0 4.957705 7.084138 3.062215 9 7 0 2.066877 7.504837 8.473768 10 7 0 -0.539490 9.410688 15.374379 11 6 0 4.524229 6.338766 1.157622 12 6 0 5.457646 7.928344 2.149259 13 6 0 4.960711 7.154513 4.513448 14 6 0 3.562373 6.916841 5.053811 15 6 0 2.450012 8.030575 4.955221 16 6 0 1.092102 7.559626 4.616749 17 6 0 0.152603 8.435591 4.211265 18 6 0 0.395074 9.854210 4.354248 19 6 0 1.684751 10.264451 4.333350 20 6 0 2.693071 9.394719 4.472194 21 6 0 3.118959 7.538269 6.306811 22 6 0 2.337683 6.872028 7.368985 23 6 0 1.066154 5.465774 8.879134 24 6 0 1.345600 6.720378 9.345926 25 6 0 0.942362 7.281871 10.649958 26 6 0 0.409132 6.470520 11.659455 27 6 0 0.024266 7.012883 12.874900 28 6 0 0.175030 8.386307 13.099513 29 6 0 0.713276 9.206751 12.102100 30 6 0 1.092533 8.653108 10.889371 31 6 0 -0.220041 8.952811 14.357626 32 1 0 4.145243 5.699397 0.373723 33 1 0 5.983065 8.833401 2.414284 34 1 0 0.855989 6.507990 4.712370 35 1 0 -0.443559 10.491739 4.629361 36 1 0 3.764676 8.310626 6.711807 37 1 0 0.507934 4.673842 9.356464 38 1 0 0.300718 5.402567 11.506657 39 1 0 -0.386301 6.377457 13.651143 40 1 0 0.830693 10.269924 12.278261 41 1 0 1.509729 9.282272 10.112416 42 1 0 5.360183 8.120792 4.807208 43 1 0 5.603750 6.364735 4.909683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227696 0.000000 3 F 5.951020 5.303511 0.000000 4 O 2.854400 4.920983 4.232131 0.000000 5 H 3.745863 5.079530 4.343003 0.978013 0.000000 6 N 7.611276 6.970979 4.047203 4.816575 4.108284 7 N 5.598013 5.957620 4.026951 2.744845 1.927635 8 N 5.648651 6.166592 2.987145 2.949628 2.510055 9 N 2.566249 5.587207 5.273843 4.211308 5.162876 10 N 9.354127 11.584447 12.169081 11.763941 12.726697 11 C 6.849982 6.457085 4.488031 4.014695 3.157004 12 C 6.914275 6.766987 3.022267 4.248980 3.759337 13 C 4.686050 6.135913 2.786074 2.416388 2.488806 14 C 3.358901 4.913394 2.985873 1.375245 1.905524 15 C 3.723164 3.689940 2.415294 2.490117 2.933944 16 C 3.611897 2.338421 3.611401 2.802518 3.143479 17 C 4.722234 1.343193 3.999818 4.126952 4.357747 18 C 5.639441 2.402986 3.561416 5.045465 5.311340 19 C 5.840375 3.592150 2.339940 4.874432 5.120120 20 C 5.123878 4.060813 1.350450 3.804035 4.058813 21 C 2.868290 4.871594 3.227195 2.398734 3.203646 22 C 1.742240 5.012979 4.640926 2.912960 3.868790 23 C 1.714210 6.003892 7.032092 4.523112 5.440847 24 C 2.542488 6.113580 6.600208 4.952436 5.915379 25 C 3.988996 7.097738 7.632436 6.409296 7.373633 26 C 4.704900 8.064041 8.980435 7.375080 8.331335 27 C 6.080142 9.111384 10.011875 8.709533 9.670615 28 C 6.765980 9.305334 9.877744 9.180391 10.144194 29 C 6.299487 8.492816 8.676394 8.434121 9.383840 30 C 4.982980 7.359871 7.470759 7.048873 7.997832 31 C 8.196768 10.547765 11.128456 10.608482 11.571708 32 H 7.363142 6.710945 5.452864 4.593620 3.651202 33 H 7.417547 7.262756 2.766854 4.940227 4.603645 34 H 3.020748 2.591228 4.492624 2.425441 2.778164 35 H 6.282901 2.661211 4.490347 6.025961 6.335521 36 H 3.733077 5.617413 2.999010 3.325888 4.055283 37 H 2.445814 6.604715 8.071148 5.293669 6.157296 38 H 4.432169 8.173702 9.337261 7.230753 8.160546 39 H 6.776735 9.925428 11.033271 9.501228 10.452851 40 H 7.123163 8.896540 8.801258 9.049875 9.978461 41 H 4.920416 6.861080 6.532624 6.602170 7.519121 42 H 5.270183 6.508271 2.254853 3.352176 3.524761 43 H 4.698174 6.962337 3.828427 2.595863 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618693 6.149698 0.000000 10 N 15.666580 14.235640 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401109 12 C 1.323149 2.200119 1.340192 7.188609 14.596808 13 C 3.609627 2.432542 1.452941 4.917433 12.381534 14 C 4.478418 2.869713 2.437497 3.778672 11.382385 15 C 4.911403 3.727343 3.281423 3.578179 10.927062 16 C 5.527341 4.202533 4.193513 3.978666 11.036989 17 C 6.102095 5.145412 5.122084 4.764419 11.226974 18 C 6.364663 5.814774 5.491835 5.028412 11.068578 19 C 5.632754 5.337005 4.737342 4.990446 11.295153 20 C 4.746499 4.253772 3.529220 4.469494 11.371340 21 C 5.770683 4.327790 3.756943 2.409087 9.955451 22 C 7.078454 5.392369 5.045570 1.301664 8.877457 23 C 9.190183 7.256638 7.183301 2.307281 7.767152 24 C 9.293491 7.566188 7.257041 1.377053 6.865390 25 C 10.618737 8.979338 8.586962 2.459685 5.389610 26 C 11.799520 10.040446 9.745695 3.737182 4.831680 27 C 13.031810 11.342229 10.983290 4.876908 3.509229 28 C 13.201965 11.689301 11.194506 5.074799 2.595171 29 C 12.166692 10.801097 10.209808 4.230075 3.509818 30 C 10.841216 9.427662 8.869363 2.846579 4.832466 31 C 14.559374 13.095143 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147448 33 H 2.151080 3.228111 2.128638 7.336141 14.520367 34 H 5.849494 4.196449 4.458590 4.075300 11.137839 35 H 7.393978 6.894899 6.575815 5.477530 10.799689 36 H 6.018212 4.873856 4.030770 2.576107 9.735304 37 H 10.051892 8.035403 8.076357 3.350222 7.729820 38 H 11.846277 9.955936 9.788963 4.091121 5.632962 39 H 13.943046 12.180171 11.882053 5.839030 3.491919 40 H 12.479740 11.274127 10.588530 4.862923 3.493084 41 H 10.062843 8.802000 8.150194 2.480898 5.648367 42 H 3.934185 3.308009 2.069213 4.966783 12.171075 43 H 4.155939 2.792356 2.085199 5.148982 12.511079 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612703 1.517837 0.000000 15 C 4.646112 4.114576 2.695600 1.577172 0.000000 16 C 5.023501 5.028165 3.891134 2.589679 1.476576 17 C 5.729967 5.714249 4.985015 3.826620 2.448591 18 C 6.294973 5.848125 5.306482 4.375993 2.812398 19 C 5.793004 4.945947 4.520627 3.905256 2.441834 20 C 4.866043 3.897327 3.187855 2.689581 1.467407 21 C 5.470625 4.786110 2.599129 1.467242 1.586395 22 C 6.606541 6.172156 3.887694 2.619524 2.679759 23 C 8.505419 8.404801 6.089222 4.792682 4.887777 24 C 8.791907 8.376164 6.050648 4.834763 4.713240 25 C 10.189390 9.647155 7.336219 6.189877 5.938316 26 C 11.280066 10.865384 8.500008 7.333257 7.179534 27 C 12.569753 12.058153 9.710943 8.584687 8.345133 28 C 12.873100 12.166504 9.906593 8.852499 8.463544 29 C 11.938605 11.099658 8.935325 7.939737 7.448323 30 C 10.575427 9.796380 7.606641 6.570274 6.119186 31 C 14.268197 13.502958 11.268625 10.247576 9.817582 32 H 1.080240 3.137377 4.463145 4.870844 5.412792 33 H 3.151286 1.079551 2.875824 4.062026 4.425309 34 H 5.110857 5.455474 4.160085 2.758307 2.217691 35 H 7.347045 6.895370 6.352689 5.385866 3.812646 36 H 5.942569 4.881509 2.756788 2.175434 2.211869 37 H 9.280280 9.329268 7.031056 5.733538 5.866026 38 H 11.216820 10.978814 8.584278 7.387194 7.378834 39 H 13.423966 12.994241 10.615641 9.476132 9.294973 40 H 12.359807 11.379296 9.330336 8.420090 7.827119 41 H 9.896453 8.990609 6.912676 5.949631 5.389577 42 H 4.146555 2.666689 1.086079 2.177712 2.915329 43 H 3.904357 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639113 3.741092 4.073774 3.658356 2.644543 22 C 3.098236 4.146143 4.664309 4.598906 3.857677 23 C 4.748980 5.607441 6.339031 6.638834 6.124100 24 C 4.809751 5.543459 5.970029 6.148284 5.720231 25 C 6.041455 6.588745 6.822933 7.024704 6.759725 26 C 7.159071 7.707324 8.050814 8.348229 8.088513 27 C 8.344833 8.780611 8.989557 9.289132 9.132422 28 C 8.572146 8.888413 8.870333 9.091330 9.043675 29 C 7.673787 7.948228 7.781366 7.900377 7.884820 30 C 6.367220 6.747436 6.681087 6.777061 6.655214 31 C 9.927102 10.166368 10.062726 10.287601 10.315197 32 H 5.548459 6.176945 6.868101 6.524752 5.706283 33 H 5.513155 6.114056 6.002596 4.919982 3.920986 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392602 3.714913 2.709144 37 H 5.579775 6.383579 7.202160 7.607331 7.135657 38 H 7.262920 7.902146 8.425139 8.775522 8.434708 39 H 9.230572 9.676654 9.956436 10.306272 10.140982 40 H 8.130978 8.300663 7.946859 7.990685 8.072740 41 H 5.774450 6.114102 5.892883 5.864547 5.764118 42 H 4.309025 5.251013 5.278467 4.281194 2.974661 43 H 4.676382 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794439 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295731 7.319565 9.048612 9.454143 10.879507 33 H 5.003222 6.456381 8.792679 8.603406 9.779686 34 H 2.953769 3.063584 4.300268 4.664190 5.988431 35 H 4.922231 5.323829 6.752787 6.298431 6.962156 36 H 1.085130 2.130200 4.480236 3.914000 4.953063 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288252 4.840338 2.737474 2.738095 2.162735 39 H 8.220313 6.865144 5.070785 4.653168 3.404471 40 H 6.953871 6.157735 5.889768 4.632817 3.404746 41 H 4.484841 3.744489 4.035270 2.679132 2.147664 42 H 2.758844 4.154228 6.486014 6.219163 7.372832 43 H 3.082748 4.119795 6.095445 6.159430 7.451204 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913056 13.228269 13.598816 12.713565 11.341177 33 H 11.051023 12.175633 12.169933 11.034665 9.786568 34 H 6.961543 8.220314 8.621830 7.868404 6.543152 35 H 8.143679 8.961596 8.749798 7.670155 6.702825 36 H 6.254989 7.325197 7.327624 6.258542 4.970884 37 H 2.922599 4.252580 5.282389 5.303579 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613338 9.735867 9.783590 8.717138 7.449087 43 H 8.517903 9.746559 10.031504 9.150118 7.832267 31 32 33 34 35 31 C 0.000000 32 H 15.006330 0.000000 33 H 13.458685 4.166948 0.000000 34 H 10.008294 5.504259 6.080760 0.000000 35 H 9.851772 7.882519 6.997010 4.191178 0.000000 36 H 8.645746 6.865468 4.864488 3.963295 5.177169 37 H 6.622020 9.745327 9.771021 5.005282 7.556372 38 H 4.582951 11.781795 11.257483 6.905984 8.587829 39 H 2.675669 14.045801 13.147908 9.025630 9.915803 40 H 2.676301 13.175506 11.220899 8.449586 7.757486 41 H 4.595917 10.706310 8.914789 6.106105 5.944917 42 H 11.092413 5.195673 2.573301 4.785174 6.271877 43 H 11.396416 4.810909 3.530610 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591388 2.279761 0.000000 39 H 8.313973 4.705979 2.453819 0.000000 40 H 6.590335 6.321171 4.956552 4.303159 0.000000 41 H 4.194404 4.776263 4.296245 4.955347 2.475364 42 H 2.491822 7.491429 8.824372 10.690017 8.997315 43 H 3.227435 6.971393 8.518684 10.596886 9.608773 41 42 43 41 H 0.000000 42 H 6.657347 0.000000 43 H 7.234741 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258417 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526483610 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185009566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000006 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2469 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2459. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1950 1825. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001316 -0.000000239 -0.000000125 2 9 -0.000000288 -0.000001685 0.000000015 3 9 -0.000001193 0.000001136 0.000000101 4 8 0.000001061 0.000000579 -0.000000036 5 1 0.000001206 0.000000794 -0.000000152 6 7 0.000000000 0.000002015 0.000000012 7 7 0.000000963 0.000001398 -0.000000097 8 7 0.000000254 0.000001816 -0.000000039 9 7 0.000000121 -0.000000161 0.000000019 10 7 -0.000001007 -0.000001945 0.000000139 11 6 0.000000695 0.000001613 -0.000000096 12 6 -0.000000205 0.000002119 0.000000055 13 6 0.000000178 0.000001651 -0.000000014 14 6 0.000000533 0.000001150 -0.000000054 15 6 -0.000000386 0.000000028 0.000000035 16 6 0.000000023 -0.000000487 -0.000000010 17 6 -0.000000405 -0.000000963 0.000000059 18 6 -0.000001323 -0.000000855 0.000000120 19 6 -0.000001577 -0.000000111 0.000000136 20 6 -0.000000898 0.000000443 0.000000106 21 6 -0.000000074 0.000000531 0.000000028 22 6 0.000000436 0.000000081 -0.000000075 23 6 0.000001154 -0.000000728 -0.000000113 24 6 0.000000499 -0.000000562 -0.000000058 25 6 0.000000173 -0.000000889 -0.000000015 26 6 0.000000613 -0.000001233 -0.000000028 27 6 0.000000330 -0.000001423 -0.000000025 28 6 -0.000000449 -0.000001396 0.000000112 29 6 -0.000000925 -0.000001141 0.000000180 30 6 -0.000000589 -0.000000779 0.000000061 31 6 -0.000000719 -0.000001791 -0.000000105 32 1 0.000001072 0.000001436 -0.000000102 33 1 -0.000000707 0.000002382 0.000000047 34 1 0.000000610 -0.000000602 -0.000000067 35 1 -0.000001617 -0.000001353 0.000000157 36 1 -0.000000414 0.000000935 0.000000011 37 1 0.000001645 -0.000001067 -0.000000146 38 1 0.000001208 -0.000001287 -0.000000126 39 1 0.000000672 -0.000001779 -0.000000078 40 1 -0.000001465 -0.000001040 0.000000139 41 1 -0.000000917 -0.000000534 0.000000086 42 1 -0.000000300 0.000001901 0.000000019 43 1 0.000000697 0.000002038 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000048 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.00D-11 DEPred=-1.73D-12 R=-5.79D+00 Trust test=-5.79D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.94135637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 -0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 -0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 -0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 -0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 -0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 -0.00000 0.00000 0.00000 0.00000 2.11312 A26 2.02385 0.00000 0.00000 0.00000 0.00000 2.02385 A27 2.16545 -0.00000 0.00000 -0.00000 -0.00000 2.16545 A28 1.95344 0.00000 0.00000 -0.00000 -0.00000 1.95344 A29 2.07614 0.00000 0.00000 0.00000 0.00000 2.07615 A30 2.09335 -0.00000 0.00000 -0.00001 -0.00001 2.09334 A31 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A32 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10733 -0.00000 0.00000 -0.00000 -0.00000 2.10733 A35 2.07543 -0.00000 0.00000 -0.00000 -0.00000 2.07543 A36 2.08424 0.00000 0.00000 0.00000 0.00000 2.08424 A37 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 A38 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 A39 2.16560 0.00000 0.00000 0.00000 0.00000 2.16561 A40 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A41 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 A42 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A43 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A44 2.19299 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2.10258 A63 2.07307 0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A65 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A66 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A67 2.09714 0.00000 0.00000 -0.00000 -0.00000 2.09714 A68 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A69 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A70 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A71 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A72 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09937 A73 2.10772 -0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08001 -0.00000 0.00000 0.00000 0.00000 2.08001 A75 2.09546 0.00000 0.00000 -0.00000 -0.00000 2.09546 A76 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13215 0.00000 0.00000 0.00001 0.00001 3.13216 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12301 -0.00000 0.00000 0.00001 0.00001 3.12301 D5 -0.84911 -0.00000 0.00000 -0.00000 -0.00000 -0.84911 D6 1.67942 -0.00000 0.00000 0.00000 0.00000 1.67942 D7 2.90148 -0.00000 0.00000 -0.00000 -0.00000 2.90148 D8 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D10 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D11 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D12 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D13 3.11783 0.00000 0.00000 -0.00000 -0.00000 3.11783 D14 0.00550 -0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D18 -3.11959 -0.00000 0.00000 0.00001 0.00001 -3.11958 D19 0.02009 -0.00000 0.00000 0.00000 0.00000 0.02010 D20 -0.84155 -0.00000 0.00000 -0.00001 -0.00001 -0.84157 D21 -2.99558 -0.00000 0.00000 -0.00001 -0.00001 -2.99560 D22 1.21470 -0.00000 0.00000 -0.00001 -0.00001 1.21468 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-2.58367 D41 2.44286 0.00000 0.00000 -0.00001 -0.00001 2.44285 D42 -0.10806 0.00000 0.00000 -0.00001 -0.00001 -0.10807 D43 0.08108 -0.00000 0.00000 0.00001 0.00001 0.08109 D44 2.67796 -0.00000 0.00000 0.00000 0.00000 2.67796 D45 -2.39948 -0.00000 0.00000 0.00001 0.00001 -2.39947 D46 0.19740 -0.00000 0.00000 0.00001 0.00001 0.19740 D47 -2.87576 0.00000 0.00000 -0.00001 -0.00001 -2.87576 D48 0.28219 0.00000 0.00000 -0.00001 -0.00001 0.28218 D49 -0.25463 -0.00000 0.00000 -0.00000 -0.00000 -0.25463 D50 2.90332 -0.00000 0.00000 -0.00001 -0.00001 2.90331 D51 2.30892 -0.00000 0.00000 -0.00001 -0.00001 2.30891 D52 -0.81632 -0.00000 0.00000 -0.00001 -0.00001 -0.81633 D53 0.02164 0.00000 0.00000 0.00001 0.00001 0.02165 D54 3.06573 0.00000 0.00000 0.00001 0.00001 3.06574 D55 -2.54979 0.00000 0.00000 0.00001 0.00001 -2.54978 D56 0.49430 -0.00000 0.00000 0.00000 0.00000 0.49430 D57 1.17623 -0.00000 0.00000 0.00001 0.00001 1.17624 D58 -2.06287 -0.00000 0.00000 0.00001 0.00001 -2.06286 D59 -0.23587 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-0.00006 -0.00006 1.28433 D78 -1.87404 -0.00000 0.00000 -0.00005 -0.00005 -1.87409 D79 -2.66978 -0.00000 0.00000 -0.00006 -0.00006 -2.66983 D80 0.45498 -0.00000 0.00000 -0.00005 -0.00005 0.45494 D81 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D82 3.13885 0.00000 0.00000 0.00001 0.00001 3.13885 D83 -3.12199 -0.00000 0.00000 -0.00001 -0.00001 -3.12199 D84 0.00948 -0.00000 0.00000 -0.00000 -0.00000 0.00948 D85 -2.95248 -0.00000 0.00000 -0.00006 -0.00006 -2.95255 D86 0.18971 -0.00000 0.00000 -0.00006 -0.00006 0.18964 D87 0.19966 -0.00000 0.00000 -0.00006 -0.00006 0.19959 D88 -2.94133 -0.00000 0.00000 -0.00007 -0.00007 -2.94140 D89 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D90 0.02181 -0.00000 0.00000 -0.00001 -0.00001 0.02180 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00898 D92 -3.12038 -0.00000 0.00000 -0.00001 -0.00001 -3.12038 D93 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-4.226383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726187 5.241592 7.313060 2 9 0 -1.081859 8.017136 3.886757 3 9 0 3.941629 9.708361 4.064319 4 8 0 3.113923 5.632923 4.849594 5 1 0 3.282516 5.418421 3.910406 6 7 0 5.207466 7.486109 0.927586 7 7 0 4.350425 6.048688 2.434557 8 7 0 4.957724 7.084156 3.062240 9 7 0 2.066860 7.504847 8.473770 10 7 0 -0.539384 9.410665 15.374435 11 6 0 4.524292 6.338750 1.157651 12 6 0 5.457650 7.928368 2.149281 13 6 0 4.960708 7.154549 4.513472 14 6 0 3.562366 6.916860 5.053817 15 6 0 2.449985 8.030569 4.955195 16 6 0 1.092089 7.559594 4.616701 17 6 0 0.152581 8.435541 4.211199 18 6 0 0.395024 9.854165 4.354183 19 6 0 1.684694 10.264428 4.333303 20 6 0 2.693028 9.394715 4.472164 21 6 0 3.118919 7.538293 6.306803 22 6 0 2.337647 6.872048 7.368976 23 6 0 1.066100 5.465799 8.879116 24 6 0 1.345574 6.720392 9.345922 25 6 0 0.942360 7.281877 10.649966 26 6 0 0.409052 6.470536 11.659431 27 6 0 0.024214 7.012892 12.874888 28 6 0 0.175082 8.386297 13.099546 29 6 0 0.713404 9.206730 12.102164 30 6 0 1.092633 8.653095 10.889423 31 6 0 -0.219959 8.952793 14.357671 32 1 0 4.145335 5.699360 0.373755 33 1 0 5.983038 8.833443 2.414301 34 1 0 0.855994 6.507953 4.712318 35 1 0 -0.443624 10.491680 4.629282 36 1 0 3.764613 8.310669 6.711799 37 1 0 0.507872 4.673869 9.356439 38 1 0 0.300552 5.402597 11.506599 39 1 0 -0.386414 6.377474 13.651106 40 1 0 0.830903 10.269888 12.278359 41 1 0 1.509887 9.282250 10.112493 42 1 0 5.360158 8.120838 4.807227 43 1 0 5.603755 6.364787 4.909727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227649 0.000000 3 F 5.951010 5.303508 0.000000 4 O 2.854403 4.920987 4.232132 0.000000 5 H 3.745862 5.079532 4.343006 0.978013 0.000000 6 N 7.611271 6.970961 4.047202 4.816572 4.108282 7 N 5.598019 5.957632 4.026965 2.744849 1.927639 8 N 5.648658 6.166591 2.987150 2.949629 2.510055 9 N 2.566249 5.587267 5.273849 4.211305 5.162876 10 N 9.354130 11.584599 12.169092 11.763939 12.726700 11 C 6.849979 6.457084 4.488039 4.014695 3.157004 12 C 6.914275 6.766969 3.022262 4.248977 3.759335 13 C 4.686067 6.135914 2.786076 2.416389 2.488806 14 C 3.358907 4.913396 2.985871 1.375246 1.905525 15 C 3.723144 3.689940 2.415295 2.490115 2.933941 16 C 3.611864 2.338421 3.611399 2.802519 3.143476 17 C 4.722191 1.343193 3.999816 4.126955 4.357749 18 C 5.639395 2.402986 3.561416 5.045466 5.311344 19 C 5.840339 3.592150 2.339940 4.874432 5.120124 20 C 5.123857 4.060812 1.350450 3.804035 4.058816 21 C 2.868291 4.871596 3.227193 2.398733 3.203645 22 C 1.742239 5.012992 4.640925 2.912958 3.868788 23 C 1.714210 6.003889 7.032088 4.523114 5.440848 24 C 2.542488 6.113629 6.600211 4.952435 5.915379 25 C 3.988996 7.097821 7.632443 6.409295 7.373634 26 C 4.704901 8.064072 8.980442 7.375080 8.331335 27 C 6.080143 9.111443 10.011883 8.709532 9.670616 28 C 6.765982 9.305463 9.877755 9.180390 10.144197 29 C 6.299489 8.492998 8.676406 8.434119 9.383844 30 C 4.982983 7.360040 7.470770 7.048871 7.997836 31 C 8.196771 10.547908 11.128468 10.608480 11.571710 32 H 7.363137 6.710949 5.452875 4.593622 3.651203 33 H 7.417548 7.262730 2.766838 4.940223 4.603643 34 H 3.020722 2.591227 4.492622 2.425441 2.778156 35 H 6.282847 2.661212 4.490347 6.025960 6.335524 36 H 3.733086 5.617411 2.999004 3.325887 4.055283 37 H 2.445812 6.604703 8.071142 5.293670 6.157295 38 H 4.432169 8.173669 9.337267 7.230755 8.160546 39 H 6.776735 9.925454 11.033279 9.501228 10.452850 40 H 7.123166 8.896771 8.801271 9.049872 9.978466 41 H 4.920420 6.861300 6.532637 6.602168 7.519127 42 H 5.270200 6.508272 2.254854 3.352176 3.524762 43 H 4.698204 6.962339 3.828429 2.595863 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173656 6.618698 6.149693 0.000000 10 N 15.666578 14.235643 13.682871 7.618649 0.000000 11 C 1.355024 1.320930 2.090683 7.805406 15.401118 12 C 1.323149 2.200119 1.340192 7.188601 14.596791 13 C 3.609626 2.432542 1.452941 4.917420 12.381501 14 C 4.478413 2.869718 2.437496 3.778670 11.382380 15 C 4.911393 3.727350 3.281422 3.578203 10.927101 16 C 5.527323 4.202539 4.193510 3.978713 11.037074 17 C 6.102081 5.145426 5.122084 4.764469 11.227089 18 C 6.364657 5.814792 5.491839 5.028452 11.068684 19 C 5.632752 5.337024 4.737347 4.990471 11.295221 20 C 4.746495 4.253787 3.529223 4.469512 11.371379 21 C 5.770679 4.327796 3.756944 2.409086 9.955446 22 C 7.078450 5.392373 5.045569 1.301664 8.877457 23 C 9.190179 7.256644 7.183304 2.307280 7.767156 24 C 9.293488 7.566193 7.257039 1.377053 6.865391 25 C 10.618735 8.979343 8.586957 2.459684 5.389611 26 C 11.799520 10.040452 9.745698 3.737186 4.831680 27 C 13.031810 11.342235 10.983289 4.876911 3.509230 28 C 13.201963 11.689306 11.194495 5.074798 2.595171 29 C 12.166690 10.801100 10.209789 4.230070 3.509818 30 C 10.841214 9.427666 8.869345 2.846572 4.832465 31 C 14.559372 13.095147 12.565308 6.476603 1.159951 32 H 2.151121 2.100238 3.131387 8.555121 16.147469 33 H 2.151080 3.228111 2.128639 7.336128 14.520339 34 H 5.849470 4.196446 4.458582 4.075355 11.137933 35 H 7.393973 6.894918 6.575820 5.477571 10.799818 36 H 6.018210 4.873862 4.030773 2.576093 9.735278 37 H 10.051888 8.035408 8.076361 3.350222 7.729829 38 H 11.846280 9.955945 9.788977 4.091130 5.632961 39 H 13.943046 12.180177 11.882057 5.839035 3.491920 40 H 12.479735 11.274130 10.588503 4.862915 3.493084 41 H 10.062839 8.802004 8.150169 2.480886 5.648366 42 H 3.934185 3.308010 2.069213 4.966769 12.171037 43 H 4.155942 2.792350 2.085199 5.148958 12.511021 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054581 3.612697 1.517837 0.000000 15 C 4.646111 4.114565 2.695600 1.577170 0.000000 16 C 5.023495 5.028148 3.891135 2.589681 1.476576 17 C 5.729969 5.714235 4.985016 3.826621 2.448590 18 C 6.294983 5.848116 5.306483 4.375992 2.812398 19 C 5.793016 4.945941 4.520628 3.905254 2.441833 20 C 4.866051 3.897319 3.187856 2.689579 1.467408 21 C 5.470626 4.786106 2.599131 1.467242 1.586396 22 C 6.606542 6.172151 3.887694 2.619525 2.679763 23 C 8.505419 8.404798 6.089227 4.792685 4.887774 24 C 8.791911 8.376158 6.050641 4.834763 4.713255 25 C 10.189396 9.647147 7.336204 6.189876 5.938341 26 C 11.280069 10.865384 8.500010 7.333262 7.179547 27 C 12.569758 12.058149 9.710937 8.584689 8.345152 28 C 12.873109 12.166492 9.906567 8.852496 8.463579 29 C 11.938616 11.099638 8.935283 7.939729 7.448371 30 C 10.575437 9.796361 7.606602 6.570266 6.119232 31 C 14.268205 13.502944 11.268596 10.247571 9.817620 32 H 1.080240 3.137377 4.463145 4.870846 5.412794 33 H 3.151287 1.079551 2.875824 4.062018 4.425293 34 H 5.110841 5.455453 4.160084 2.758310 2.217691 35 H 7.347057 6.895361 6.352689 5.385864 3.812645 36 H 5.942570 4.881506 2.756791 2.175434 2.211868 37 H 9.280280 9.329265 7.031063 5.733542 5.866019 38 H 11.216822 10.978824 8.584300 7.387206 7.378834 39 H 13.423970 12.994242 10.615644 9.476137 9.294985 40 H 12.359819 11.379268 9.330279 8.420077 7.827177 41 H 9.896466 8.990583 6.912620 5.949617 5.389639 42 H 4.146555 2.666688 1.086079 2.177712 2.915331 43 H 3.904356 3.175877 1.092818 2.119627 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639117 3.741092 4.073769 3.658349 2.644539 22 C 3.098250 4.146152 4.664310 4.598902 3.857677 23 C 4.748982 5.607435 6.339015 6.638819 6.124092 24 C 4.809787 5.543496 5.970054 6.148297 5.720241 25 C 6.041510 6.588810 6.822986 7.024736 6.759746 26 C 7.159095 7.707346 8.050826 8.348235 8.088522 27 C 8.344872 8.780656 8.989591 9.289152 9.132438 28 C 8.572222 8.888512 8.870422 9.091387 9.043709 29 C 7.673892 7.948370 7.781501 7.900464 7.884869 30 C 6.367322 6.747570 6.681212 6.777141 6.655260 31 C 9.927184 10.166476 10.062826 10.287665 10.315234 32 H 5.548457 6.176952 6.868118 6.524770 5.706295 33 H 5.513134 6.114032 6.002575 4.919964 3.920968 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477921 4.394925 4.392592 3.714900 2.709136 37 H 5.579770 6.383565 7.202136 7.607310 7.135646 38 H 7.262910 7.902120 8.425108 8.775501 8.434703 39 H 9.230593 9.676673 9.956445 10.306277 10.140990 40 H 8.131108 8.300845 7.947037 7.990801 8.072801 41 H 5.774585 6.114284 5.893059 5.864662 5.764181 42 H 4.309027 5.251013 5.278468 4.281194 2.974662 43 H 4.676383 5.872926 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612473 2.217098 1.367485 0.000000 25 C 4.864795 3.588827 2.539559 1.475933 0.000000 26 C 6.093777 4.721090 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409673 3.779569 2.421904 28 C 7.451620 6.309442 5.209150 4.270243 2.794440 29 C 6.492796 5.521953 4.950454 3.765420 2.422057 30 C 5.133130 4.137116 3.768407 2.486306 1.400057 31 C 8.829802 7.727399 6.620245 5.705448 4.229660 32 H 6.295734 7.319567 9.048613 9.454150 10.879519 33 H 5.003215 6.456373 8.792675 8.603396 9.779672 34 H 2.953779 3.063608 4.300283 4.664237 5.988496 35 H 4.922223 5.323826 6.752764 6.298455 6.962214 36 H 1.085130 2.130198 4.480236 3.913992 4.953048 37 H 4.931812 3.482826 1.080097 2.211359 2.943416 38 H 6.288264 4.840347 2.737467 2.738097 2.162736 39 H 8.220319 6.865148 5.070783 4.653169 3.404471 40 H 6.953856 6.157729 5.889774 4.632817 3.404746 41 H 4.484824 3.744482 4.035278 2.679132 2.147664 42 H 2.758848 4.154229 6.486020 6.219156 7.372815 43 H 3.082750 4.119793 6.095453 6.159415 7.451175 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399167 0.000000 30 C 2.413246 2.788163 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454172 3.720412 32 H 11.913061 13.228277 13.598834 12.713590 11.341200 33 H 11.051021 12.175626 12.169911 11.034631 9.786535 34 H 6.961576 8.220363 8.621914 7.868517 6.543261 35 H 8.143688 8.961632 8.749903 7.670318 6.702973 36 H 6.254993 7.325194 7.327602 6.258501 4.970842 37 H 2.922594 4.252580 5.282397 5.303591 4.304210 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407859 3.872069 40 H 3.872480 3.408022 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613342 9.735861 9.783559 8.717086 7.449039 43 H 8.517901 9.746543 10.031457 9.150045 7.832199 31 32 33 34 35 31 C 0.000000 32 H 15.006350 0.000000 33 H 13.458659 4.166948 0.000000 34 H 10.008385 5.504245 6.080737 0.000000 35 H 9.851891 7.882537 6.996991 4.191179 0.000000 36 H 8.645721 6.865471 4.864483 3.963303 5.177156 37 H 6.622028 9.745326 9.771017 5.005289 7.556340 38 H 4.582951 11.781793 11.257496 6.905982 8.587785 39 H 2.675670 14.045805 13.147908 9.025660 9.915809 40 H 2.676301 13.175537 11.220851 8.449720 7.757705 41 H 4.595917 10.706339 8.914744 6.106242 5.945126 42 H 11.092378 5.195673 2.573301 4.785175 6.271877 43 H 11.396363 4.810906 3.530619 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591411 2.279740 0.000000 39 H 8.313979 4.705973 2.453817 0.000000 40 H 6.590279 6.321186 4.956551 4.303159 0.000000 41 H 4.194339 4.776278 4.296246 4.955347 2.475363 42 H 2.491826 7.491436 8.824400 10.690024 8.997243 43 H 3.227440 6.971405 8.518714 10.596886 9.608677 41 42 43 41 H 0.000000 42 H 6.657275 0.000000 43 H 7.234648 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258397 0.0643659 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8514045872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8172572159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000007 -0.000021 0.000013 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3012 2936. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001287 -0.000000309 -0.000000128 2 9 -0.000000172 -0.000001638 0.000000045 3 9 -0.000001027 0.000001265 0.000000067 4 8 0.000001228 0.000000821 -0.000000285 5 1 0.000001251 0.000000730 -0.000000025 6 7 0.000000233 0.000002059 -0.000000050 7 7 0.000000507 0.000001612 -0.000000044 8 7 0.000000484 0.000001622 0.000000078 9 7 -0.000000026 -0.000000094 -0.000000105 10 7 -0.000001027 -0.000001964 0.000000086 11 6 0.000000843 0.000001572 0.000000017 12 6 -0.000000430 0.000002143 -0.000000210 13 6 0.000000371 0.000001803 -0.000000046 14 6 -0.000000056 0.000000270 0.000000063 15 6 -0.000000020 0.000000646 0.000000088 16 6 -0.000000000 -0.000000449 0.000000012 17 6 -0.000000539 -0.000001145 0.000000020 18 6 -0.000001185 -0.000000765 0.000000167 19 6 -0.000001540 -0.000000113 0.000000112 20 6 -0.000001377 0.000000200 0.000000067 21 6 0.000000338 0.000000680 -0.000000187 22 6 0.000000309 0.000000112 0.000000094 23 6 0.000001285 -0.000000778 -0.000000099 24 6 0.000000462 -0.000000590 -0.000000044 25 6 0.000000166 -0.000000908 0.000000006 26 6 0.000000660 -0.000001272 -0.000000102 27 6 0.000000315 -0.000001600 0.000000003 28 6 -0.000000434 -0.000001483 -0.000000012 29 6 -0.000000853 -0.000000977 -0.000000022 30 6 -0.000000602 -0.000000798 0.000000063 31 6 -0.000000777 -0.000001656 0.000000208 32 1 0.000001027 0.000001478 -0.000000078 33 1 -0.000000718 0.000002352 0.000000094 34 1 0.000000612 -0.000000616 -0.000000034 35 1 -0.000001645 -0.000001388 0.000000127 36 1 -0.000000399 0.000000844 0.000000111 37 1 0.000001637 -0.000001026 -0.000000127 38 1 0.000001268 -0.000001261 -0.000000099 39 1 0.000000701 -0.000001777 -0.000000048 40 1 -0.000001527 -0.000001025 0.000000142 41 1 -0.000000972 -0.000000536 0.000000091 42 1 -0.000000310 0.000001908 0.000000031 43 1 0.000000652 0.000002052 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000895 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 0.000000062 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= 2.23D-11 DEPred=-4.23D-11 R=-5.27D-01 Trust test=-5.27D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.35613615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53982 0.46018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 -0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77269 R23 2.79032 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73307 0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 -0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 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 0.000032 0.000004 NO Predicted change in Energy=-2.584718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726217 5.241578 7.313071 2 9 0 -1.081855 8.017169 3.886794 3 9 0 3.941648 9.708355 4.064327 4 8 0 3.113915 5.632920 4.849587 5 1 0 3.282499 5.418422 3.910396 6 7 0 5.207455 7.486107 0.927575 7 7 0 4.350395 6.048693 2.434544 8 7 0 4.957715 7.084148 3.062229 9 7 0 2.066866 7.504843 8.473769 10 7 0 -0.539431 9.410674 15.374411 11 6 0 4.524263 6.338758 1.157638 12 6 0 5.457649 7.928356 2.149271 13 6 0 4.960709 7.154533 4.513461 14 6 0 3.562369 6.916851 5.053815 15 6 0 2.449996 8.030572 4.955207 16 6 0 1.092095 7.559608 4.616723 17 6 0 0.152591 8.435563 4.211227 18 6 0 0.395046 9.854185 4.354209 19 6 0 1.684719 10.264439 4.333322 20 6 0 2.693047 9.394717 4.472176 21 6 0 3.118937 7.538283 6.306806 22 6 0 2.337662 6.872040 7.368980 23 6 0 1.066125 5.465788 8.879124 24 6 0 1.345585 6.720386 9.345924 25 6 0 0.942360 7.281875 10.649963 26 6 0 0.409088 6.470529 11.659442 27 6 0 0.024238 7.012887 12.874893 28 6 0 0.175059 8.386301 13.099531 29 6 0 0.713347 9.206739 12.102136 30 6 0 1.092588 8.653101 10.889400 31 6 0 -0.219995 8.952800 14.357652 32 1 0 4.145293 5.699378 0.373741 33 1 0 5.983053 8.833423 2.414294 34 1 0 0.855992 6.507970 4.712342 35 1 0 -0.443596 10.491706 4.629313 36 1 0 3.764641 8.310650 6.711803 37 1 0 0.507901 4.673856 9.356451 38 1 0 0.300626 5.402584 11.506625 39 1 0 -0.386363 6.377466 13.651123 40 1 0 0.830809 10.269904 12.278316 41 1 0 1.509816 9.282260 10.112459 42 1 0 5.360169 8.120818 4.807219 43 1 0 5.603753 6.364764 4.909708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227671 0.000000 3 F 5.951015 5.303509 0.000000 4 O 2.854402 4.920985 4.232132 0.000000 5 H 3.745863 5.079530 4.343005 0.978013 0.000000 6 N 7.611274 6.970970 4.047204 4.816574 4.108283 7 N 5.598016 5.957623 4.026957 2.744847 1.927637 8 N 5.648655 6.166590 2.987148 2.949628 2.510055 9 N 2.566249 5.587241 5.273846 4.211307 5.162876 10 N 9.354129 11.584534 12.169088 11.763940 12.726699 11 C 6.849980 6.457082 4.488035 4.014695 3.157004 12 C 6.914275 6.766978 3.022266 4.248979 3.759336 13 C 4.686059 6.135913 2.786075 2.416388 2.488806 14 C 3.358904 4.913395 2.985872 1.375245 1.905524 15 C 3.723153 3.689940 2.415294 2.490116 2.933942 16 C 3.611879 2.338421 3.611400 2.802518 3.143477 17 C 4.722211 1.343193 3.999817 4.126954 4.357747 18 C 5.639417 2.402986 3.561416 5.045465 5.311341 19 C 5.840356 3.592150 2.339940 4.874433 5.120121 20 C 5.123867 4.060812 1.350450 3.804035 4.058814 21 C 2.868291 4.871595 3.227194 2.398733 3.203646 22 C 1.742239 5.012987 4.640925 2.912959 3.868789 23 C 1.714210 6.003892 7.032090 4.523113 5.440848 24 C 2.542488 6.113608 6.600210 4.952436 5.915379 25 C 3.988996 7.097785 7.632440 6.409295 7.373633 26 C 4.704900 8.064060 8.980439 7.375080 8.331335 27 C 6.080143 9.111419 10.011880 8.709533 9.670615 28 C 6.765981 9.305408 9.877750 9.180390 10.144195 29 C 6.299488 8.492919 8.676401 8.434120 9.383842 30 C 4.982982 7.359966 7.470765 7.048872 7.997835 31 C 8.196770 10.547847 11.128463 10.608481 11.571709 32 H 7.363139 6.710943 5.452869 4.593621 3.651202 33 H 7.417548 7.262744 2.766848 4.940225 4.603644 34 H 3.020734 2.591227 4.492623 2.425441 2.778159 35 H 6.282873 2.661211 4.490347 6.025961 6.335522 36 H 3.733082 5.617412 2.999006 3.325888 4.055283 37 H 2.445813 6.604711 8.071144 5.293669 6.157296 38 H 4.432169 8.173685 9.337264 7.230754 8.160546 39 H 6.776735 9.925444 11.033275 9.501228 10.452850 40 H 7.123165 8.896670 8.801266 9.049873 9.978464 41 H 4.920418 6.861204 6.532631 6.602169 7.519125 42 H 5.270192 6.508271 2.254853 3.352176 3.524761 43 H 4.698190 6.962337 3.828428 2.595862 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173658 6.618695 6.149695 0.000000 10 N 15.666580 14.235641 13.682878 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805404 15.401114 12 C 1.323149 2.200119 1.340192 7.188605 14.596800 13 C 3.609627 2.432542 1.452941 4.917426 12.381516 14 C 4.478416 2.869715 2.437497 3.778671 11.382382 15 C 4.911399 3.727345 3.281423 3.578192 10.927084 16 C 5.527332 4.202534 4.193511 3.978692 11.037037 17 C 6.102088 5.145416 5.122083 4.764447 11.227040 18 C 6.364660 5.814780 5.491836 5.028435 11.068640 19 C 5.632753 5.337012 4.737344 4.990461 11.295194 20 C 4.746497 4.253778 3.529221 4.469504 11.371363 21 C 5.770681 4.327792 3.756944 2.409086 9.955448 22 C 7.078452 5.392370 5.045569 1.301664 8.877457 23 C 9.190182 7.256641 7.183302 2.307281 7.767154 24 C 9.293490 7.566190 7.257039 1.377053 6.865391 25 C 10.618737 8.979340 8.586959 2.459685 5.389610 26 C 11.799521 10.040448 9.745697 3.737184 4.831680 27 C 13.031811 11.342231 10.983290 4.876910 3.509229 28 C 13.201965 11.689303 11.194500 5.074798 2.595171 29 C 12.166692 10.801098 10.209798 4.230072 3.509818 30 C 10.841216 9.427664 8.869353 2.846575 4.832466 31 C 14.559374 13.095145 12.565314 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555116 16.147460 33 H 2.151080 3.228111 2.128638 7.336135 14.520353 34 H 5.849482 4.196446 4.458586 4.075329 11.137891 35 H 7.393975 6.894906 6.575816 5.477555 10.799766 36 H 6.018212 4.873859 4.030771 2.576099 9.735290 37 H 10.051891 8.035405 8.076359 3.350222 7.729825 38 H 11.846279 9.955940 9.788971 4.091126 5.632961 39 H 13.943047 12.180173 11.882055 5.839033 3.491919 40 H 12.479738 11.274128 10.588515 4.862918 3.493084 41 H 10.062842 8.802001 8.150181 2.480891 5.648366 42 H 3.934185 3.308010 2.069213 4.966775 12.171054 43 H 4.155940 2.792354 2.085199 5.148969 12.511047 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612700 1.517837 0.000000 15 C 4.646111 4.114572 2.695600 1.577172 0.000000 16 C 5.023497 5.028157 3.891134 2.589680 1.476576 17 C 5.729966 5.714242 4.985015 3.826620 2.448590 18 C 6.294976 5.848121 5.306483 4.375992 2.812398 19 C 5.793009 4.945944 4.520628 3.905255 2.441833 20 C 4.866046 3.897323 3.187855 2.689580 1.467407 21 C 5.470625 4.786108 2.599130 1.467242 1.586396 22 C 6.606541 6.172154 3.887694 2.619524 2.679761 23 C 8.505419 8.404800 6.089225 4.792684 4.887775 24 C 8.791909 8.376161 6.050644 4.834763 4.713248 25 C 10.189393 9.647152 7.336211 6.189876 5.938330 26 C 11.280067 10.865385 8.500009 7.333260 7.179541 27 C 12.569756 12.058151 9.710940 8.584688 8.345144 28 C 12.873105 12.166498 9.906578 8.852497 8.463563 29 C 11.938611 11.099648 8.935302 7.939732 7.448350 30 C 10.575433 9.796370 7.606619 6.570270 6.119212 31 C 14.268202 13.502951 11.268609 10.247573 9.817603 32 H 1.080240 3.137377 4.463145 4.870845 5.412793 33 H 3.151287 1.079551 2.875824 4.062023 4.425302 34 H 5.110848 5.455464 4.160084 2.758308 2.217691 35 H 7.347049 6.895365 6.352689 5.385865 3.812645 36 H 5.942569 4.881508 2.756790 2.175434 2.211868 37 H 9.280280 9.329267 7.031060 5.733540 5.866023 38 H 11.216820 10.978820 8.584290 7.387201 7.378834 39 H 13.423968 12.994242 10.615643 9.476135 9.294980 40 H 12.359814 11.379281 9.330304 8.420083 7.827152 41 H 9.896460 8.990595 6.912645 5.949623 5.389612 42 H 4.146555 2.666689 1.086079 2.177712 2.915330 43 H 3.904357 3.175874 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639115 3.741092 4.073772 3.658353 2.644541 22 C 3.098243 4.146149 4.664310 4.598905 3.857677 23 C 4.748982 5.607439 6.339024 6.638827 6.124096 24 C 4.809771 5.543481 5.970045 6.148292 5.720237 25 C 6.041485 6.588783 6.822965 7.024723 6.759738 26 C 7.159084 7.707338 8.050823 8.348234 8.088519 27 C 8.344855 8.780638 8.989579 9.289145 9.132432 28 C 8.572189 8.888470 8.870385 9.091364 9.043695 29 C 7.673846 7.948309 7.781444 7.900428 7.884848 30 C 6.367277 6.747512 6.681159 6.777108 6.655240 31 C 9.927148 10.166430 10.062785 10.287639 10.315218 32 H 5.548456 6.176946 6.868107 6.524759 5.706288 33 H 5.513146 6.114045 6.002587 4.919975 3.920979 34 H 1.082049 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394927 4.392598 3.714907 2.709140 37 H 5.579773 6.383573 7.202150 7.607321 7.135652 38 H 7.262914 7.902133 8.425124 8.775512 8.434706 39 H 9.230584 9.676666 9.956444 10.306277 10.140988 40 H 8.131051 8.300766 7.946960 7.990752 8.072775 41 H 5.774525 6.114205 5.892983 5.864613 5.764154 42 H 4.309026 5.251013 5.278468 4.281194 2.974662 43 H 4.676382 5.872925 6.294066 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093774 4.721088 3.028427 2.508350 1.400610 27 C 7.279627 5.973847 4.409673 3.779569 2.421904 28 C 7.451622 6.309442 5.209149 4.270243 2.794440 29 C 6.492800 5.521955 4.950452 3.765419 2.422056 30 C 5.133135 4.137118 3.768405 2.486306 1.400057 31 C 8.829804 7.727400 6.620243 5.705448 4.229660 32 H 6.295732 7.319565 9.048612 9.454146 10.879513 33 H 5.003219 6.456378 8.792678 8.603402 9.779679 34 H 2.953774 3.063596 4.300276 4.664215 5.988466 35 H 4.922228 5.323829 6.752778 6.298447 6.962192 36 H 1.085130 2.130199 4.480236 3.913996 4.953055 37 H 4.931813 3.482826 1.080097 2.211359 2.943414 38 H 6.288259 4.840343 2.737470 2.738096 2.162736 39 H 8.220317 6.865146 5.070784 4.653168 3.404471 40 H 6.953863 6.157732 5.889771 4.632817 3.404746 41 H 4.484832 3.744485 4.035274 2.679132 2.147664 42 H 2.758846 4.154228 6.486017 6.219159 7.372823 43 H 3.082749 4.119793 6.095449 6.159421 7.451188 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913058 13.228273 13.598825 12.713579 11.341189 33 H 11.051023 12.175630 12.169922 11.034648 9.786551 34 H 6.961560 8.220340 8.621876 7.868466 6.543211 35 H 8.143687 8.961620 8.749861 7.670250 6.702911 36 H 6.254991 7.325196 7.327612 6.258519 4.970861 37 H 2.922595 4.252580 5.282393 5.303586 4.304205 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613340 9.735864 9.783573 8.717109 7.449060 43 H 8.517901 9.746550 10.031478 9.150078 7.832229 31 32 33 34 35 31 C 0.000000 32 H 15.006341 0.000000 33 H 13.458672 4.166948 0.000000 34 H 10.008344 5.504251 6.080750 0.000000 35 H 9.851843 7.882525 6.997002 4.191179 0.000000 36 H 8.645732 6.865469 4.864486 3.963299 5.177164 37 H 6.622024 9.745327 9.771020 5.005286 7.556358 38 H 4.582951 11.781793 11.257491 6.905982 8.587808 39 H 2.675670 14.045803 13.147909 9.025645 9.915810 40 H 2.676301 13.175523 11.220875 8.449659 7.757612 41 H 4.595917 10.706326 8.914766 6.106180 5.945037 42 H 11.092394 5.195673 2.573301 4.785174 6.271878 43 H 11.396386 4.810908 3.530614 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591401 2.279749 0.000000 39 H 8.313976 4.705975 2.453818 0.000000 40 H 6.590305 6.321180 4.956552 4.303159 0.000000 41 H 4.194368 4.776271 4.296246 4.955347 2.475364 42 H 2.491824 7.491432 8.824387 10.690021 8.997275 43 H 3.227438 6.971399 8.518700 10.596886 9.608720 41 42 43 41 H 0.000000 42 H 6.657307 0.000000 43 H 7.234689 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258406 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8519316197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8177842345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000003 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1976 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1799 1307. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001302 -0.000000299 -0.000000126 2 9 -0.000000232 -0.000001664 0.000000041 3 9 -0.000001168 0.000001153 0.000000088 4 8 0.000001113 0.000000683 -0.000000130 5 1 0.000001219 0.000000776 -0.000000099 6 7 0.000000071 0.000002044 -0.000000027 7 7 0.000000865 0.000001461 -0.000000097 8 7 0.000000281 0.000001792 -0.000000024 9 7 0.000000057 -0.000000138 0.000000001 10 7 -0.000001010 -0.000001958 0.000000076 11 6 0.000000637 0.000001624 -0.000000028 12 6 -0.000000171 0.000002060 0.000000004 13 6 0.000000254 0.000001743 -0.000000040 14 6 0.000000277 0.000000705 -0.000000057 15 6 -0.000000168 0.000000366 0.000000068 16 6 -0.000000005 -0.000000481 0.000000017 17 6 -0.000000520 -0.000001037 0.000000013 18 6 -0.000001285 -0.000000815 0.000000097 19 6 -0.000001490 -0.000000177 0.000000132 20 6 -0.000001071 0.000000418 0.000000114 21 6 0.000000081 0.000000608 -0.000000024 22 6 0.000000383 0.000000095 -0.000000015 23 6 0.000001223 -0.000000715 -0.000000115 24 6 0.000000476 -0.000000581 -0.000000035 25 6 0.000000182 -0.000000871 -0.000000017 26 6 0.000000656 -0.000001233 -0.000000069 27 6 0.000000326 -0.000001540 -0.000000022 28 6 -0.000000430 -0.000001451 -0.000000002 29 6 -0.000000890 -0.000001048 0.000000065 30 6 -0.000000601 -0.000000842 0.000000040 31 6 -0.000000783 -0.000001693 0.000000164 32 1 0.000001057 0.000001449 -0.000000101 33 1 -0.000000706 0.000002379 0.000000068 34 1 0.000000607 -0.000000633 -0.000000059 35 1 -0.000001635 -0.000001359 0.000000167 36 1 -0.000000400 0.000000903 0.000000053 37 1 0.000001642 -0.000001047 -0.000000150 38 1 0.000001222 -0.000001274 -0.000000111 39 1 0.000000673 -0.000001774 -0.000000059 40 1 -0.000001487 -0.000001027 0.000000153 41 1 -0.000000937 -0.000000534 0.000000093 42 1 -0.000000311 0.000001899 0.000000019 43 1 0.000000696 0.000002032 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000019 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -1.96D-11 DEPred=-2.58D-11 R= 7.57D-01 Trust test= 7.57D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 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=-6.54698760D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 -0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 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R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 -0.00000 0.00000 0.00000 0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 0.00000 0.00000 -0.00000 -0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11312 -0.00000 0.00000 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3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.625028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726219 5.241577 7.313073 2 9 0 -1.081854 8.017157 3.886793 3 9 0 3.941645 9.708354 4.064326 4 8 0 3.113919 5.632919 4.849589 5 1 0 3.282500 5.418423 3.910397 6 7 0 5.207454 7.486113 0.927575 7 7 0 4.350389 6.048701 2.434542 8 7 0 4.957714 7.084152 3.062229 9 7 0 2.066870 7.504842 8.473771 10 7 0 -0.539434 9.410678 15.374409 11 6 0 4.524257 6.338767 1.157637 12 6 0 5.457652 7.928359 2.149272 13 6 0 4.960710 7.154535 4.513461 14 6 0 3.562371 6.916851 5.053815 15 6 0 2.449996 8.030569 4.955208 16 6 0 1.092095 7.559602 4.616723 17 6 0 0.152591 8.435554 4.211225 18 6 0 0.395042 9.854177 4.354206 19 6 0 1.684714 10.264433 4.333319 20 6 0 2.693044 9.394714 4.472176 21 6 0 3.118938 7.538283 6.306807 22 6 0 2.337665 6.872039 7.368982 23 6 0 1.066127 5.465787 8.879126 24 6 0 1.345588 6.720385 9.345926 25 6 0 0.942363 7.281875 10.649964 26 6 0 0.409077 6.470532 11.659439 27 6 0 0.024225 7.012891 12.874889 28 6 0 0.175059 8.386303 13.099531 29 6 0 0.713360 9.206738 12.102141 30 6 0 1.092602 8.653099 10.889406 31 6 0 -0.219997 8.952803 14.357651 32 1 0 4.145283 5.699391 0.373739 33 1 0 5.983061 8.833423 2.414296 34 1 0 0.855995 6.507963 4.712345 35 1 0 -0.443601 10.491697 4.629309 36 1 0 3.764641 8.310651 6.711803 37 1 0 0.507903 4.673856 9.356452 38 1 0 0.300604 5.402588 11.506618 39 1 0 -0.386386 6.377472 13.651115 40 1 0 0.830832 10.269901 12.278324 41 1 0 1.509840 9.282256 10.112468 42 1 0 5.360170 8.120820 4.807219 43 1 0 5.603755 6.364766 4.909706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227668 0.000000 3 F 5.951013 5.303509 0.000000 4 O 2.854402 4.920984 4.232132 0.000000 5 H 3.745863 5.079524 4.343003 0.978013 0.000000 6 N 7.611276 6.970967 4.047201 4.816576 4.108286 7 N 5.598015 5.957610 4.026950 2.744846 1.927637 8 N 5.648656 6.166587 2.987145 2.949629 2.510057 9 N 2.566249 5.587244 5.273846 4.211307 5.162876 10 N 9.354129 11.584535 12.169086 11.763940 12.726698 11 C 6.849981 6.457071 4.488028 4.014696 3.157006 12 C 6.914278 6.766980 3.022266 4.248982 3.759339 13 C 4.686060 6.135912 2.786074 2.416388 2.488807 14 C 3.358905 4.913394 2.985871 1.375245 1.905524 15 C 3.723152 3.689940 2.415294 2.490116 2.933940 16 C 3.611877 2.338421 3.611400 2.802518 3.143473 17 C 4.722208 1.343193 3.999817 4.126953 4.357742 18 C 5.639415 2.402986 3.561416 5.045465 5.311337 19 C 5.840354 3.592150 2.339940 4.874432 5.120118 20 C 5.123865 4.060812 1.350450 3.804035 4.058811 21 C 2.868291 4.871596 3.227193 2.398733 3.203645 22 C 1.742239 5.012988 4.640925 2.912959 3.868788 23 C 1.714210 6.003890 7.032089 4.523114 5.440848 24 C 2.542488 6.113610 6.600209 4.952436 5.915379 25 C 3.988996 7.097787 7.632439 6.409296 7.373633 26 C 4.704901 8.064053 8.980438 7.375081 8.331335 27 C 6.080143 9.111412 10.011879 8.709534 9.670615 28 C 6.765981 9.305410 9.877749 9.180391 10.144195 29 C 6.299488 8.492929 8.676399 8.434120 9.383841 30 C 4.982982 7.359977 7.470764 7.048872 7.997834 31 C 8.196770 10.547848 11.128461 10.608481 11.571709 32 H 7.363139 6.710927 5.452861 4.593622 3.651203 33 H 7.417552 7.262752 2.766855 4.940228 4.603648 34 H 3.020730 2.591227 4.492624 2.425440 2.778156 35 H 6.282871 2.661211 4.490347 6.025960 6.335517 36 H 3.733082 5.617413 2.999005 3.325888 4.055283 37 H 2.445813 6.604707 8.071143 5.293670 6.157295 38 H 4.432169 8.173671 9.337264 7.230756 8.160547 39 H 6.776735 9.925433 11.033274 9.501229 10.452851 40 H 7.123165 8.896686 8.801264 9.049873 9.978463 41 H 4.920419 6.861223 6.532630 6.602169 7.519123 42 H 5.270193 6.508272 2.254854 3.352176 3.524762 43 H 4.698192 6.962336 3.828428 2.595862 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618692 6.149695 0.000000 10 N 15.666579 14.235638 13.682878 7.618650 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401111 12 C 1.323149 2.200119 1.340192 7.188607 14.596800 13 C 3.609627 2.432542 1.452941 4.917426 12.381517 14 C 4.478417 2.869712 2.437497 3.778671 11.382382 15 C 4.911398 3.727338 3.281421 3.578193 10.927083 16 C 5.527332 4.202525 4.193509 3.978693 11.037036 17 C 6.102085 5.145404 5.122079 4.764450 11.227040 18 C 6.364655 5.814767 5.491832 5.028439 11.068641 19 C 5.632749 5.337000 4.737340 4.990463 11.295193 20 C 4.746495 4.253768 3.529218 4.469505 11.371362 21 C 5.770681 4.327789 3.756943 2.409086 9.955448 22 C 7.078453 5.392368 5.045570 1.301664 8.877457 23 C 9.190183 7.256640 7.183303 2.307281 7.767154 24 C 9.293491 7.566188 7.257040 1.377053 6.865391 25 C 10.618737 8.979338 8.586959 2.459685 5.389611 26 C 11.799522 10.040448 9.745699 3.737185 4.831680 27 C 13.031812 11.342231 10.983291 4.876910 3.509230 28 C 13.201964 11.689301 11.194500 5.074798 2.595171 29 C 12.166690 10.801094 10.209795 4.230071 3.509818 30 C 10.841214 9.427660 8.869351 2.846574 4.832466 31 C 14.559373 13.095142 12.565314 6.476603 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147456 33 H 2.151080 3.228111 2.128638 7.336138 14.520355 34 H 5.849484 4.196439 4.458585 4.075330 11.137890 35 H 7.393970 6.894893 6.575812 5.477559 10.799767 36 H 6.018211 4.873856 4.030771 2.576099 9.735290 37 H 10.051892 8.035405 8.076360 3.350222 7.729825 38 H 11.846282 9.955942 9.788975 4.091128 5.632961 39 H 13.943048 12.180174 11.882058 5.839034 3.491920 40 H 12.479735 11.274123 10.588511 4.862917 3.493084 41 H 10.062839 8.801996 8.150176 2.480889 5.648366 42 H 3.934185 3.308009 2.069213 4.966775 12.171054 43 H 4.155940 2.792357 2.085199 5.148970 12.511050 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054580 3.612702 1.517837 0.000000 15 C 4.646106 4.114574 2.695600 1.577171 0.000000 16 C 5.023490 5.028159 3.891134 2.589680 1.476576 17 C 5.729955 5.714244 4.985015 3.826620 2.448590 18 C 6.294964 5.848122 5.306482 4.375992 2.812398 19 C 5.792997 4.945945 4.520627 3.905255 2.441833 20 C 4.866038 3.897324 3.187855 2.689580 1.467407 21 C 5.470623 4.786110 2.599130 1.467242 1.586395 22 C 6.606540 6.172156 3.887694 2.619524 2.679761 23 C 8.505419 8.404802 6.089226 4.792684 4.887774 24 C 8.791908 8.376163 6.050645 4.834763 4.713248 25 C 10.189392 9.647153 7.336212 6.189876 5.938329 26 C 11.280067 10.865388 8.500013 7.333261 7.179539 27 C 12.569755 12.058154 9.710943 8.584689 8.345142 28 C 12.873103 12.166499 9.906579 8.852498 8.463563 29 C 11.938608 11.099647 8.935299 7.939731 7.448351 30 C 10.575430 9.796369 7.606617 6.570268 6.119213 31 C 14.268199 13.502952 11.268610 10.247573 9.817602 32 H 1.080240 3.137377 4.463145 4.870843 5.412785 33 H 3.151286 1.079551 2.875824 4.062026 4.425308 34 H 5.110844 5.455467 4.160084 2.758308 2.217691 35 H 7.347037 6.895366 6.352689 5.385865 3.812645 36 H 5.942567 4.881508 2.756790 2.175434 2.211868 37 H 9.280281 9.329269 7.031061 5.733540 5.866021 38 H 11.216822 10.978825 8.584296 7.387203 7.378831 39 H 13.423968 12.994246 10.615648 9.476137 9.294977 40 H 12.359809 11.379278 9.330300 8.420081 7.827153 41 H 9.896456 8.990592 6.912639 5.949621 5.389615 42 H 4.146555 2.666689 1.086079 2.177712 2.915331 43 H 3.904358 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639115 3.741093 4.073773 3.658353 2.644541 22 C 3.098244 4.146150 4.664312 4.598906 3.857677 23 C 4.748980 5.607438 6.339023 6.638826 6.124095 24 C 4.809771 5.543482 5.970046 6.148293 5.720237 25 C 6.041486 6.588784 6.822966 7.024724 6.759738 26 C 7.159080 7.707333 8.050818 8.348231 8.088517 27 C 8.344851 8.780633 8.989575 9.289142 9.132430 28 C 8.572189 8.888471 8.870387 9.091364 9.043694 29 C 7.673850 7.948316 7.781452 7.900432 7.884849 30 C 6.367282 6.747521 6.681168 6.777113 6.655242 31 C 9.927148 10.166431 10.062786 10.287639 10.315218 32 H 5.548446 6.176932 6.868091 6.524744 5.706277 33 H 5.513152 6.114053 6.002595 4.919982 3.920986 34 H 1.082049 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477920 4.394928 4.392599 3.714908 2.709140 37 H 5.579771 6.383571 7.202148 7.607319 7.135650 38 H 7.262907 7.902123 8.425115 8.775506 8.434703 39 H 9.230578 9.676658 9.956436 10.306272 10.140984 40 H 8.131058 8.300778 7.946973 7.990760 8.072777 41 H 5.774535 6.114220 5.893000 5.864624 5.764158 42 H 4.309027 5.251014 5.278469 4.281195 2.974663 43 H 4.676382 5.872924 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217098 1.367485 0.000000 25 C 4.864796 3.588827 2.539559 1.475933 0.000000 26 C 6.093776 4.721089 3.028426 2.508351 1.400610 27 C 7.279628 5.973848 4.409672 3.779569 2.421904 28 C 7.451621 6.309442 5.209149 4.270243 2.794440 29 C 6.492799 5.521954 4.950452 3.765420 2.422056 30 C 5.133133 4.137117 3.768406 2.486306 1.400057 31 C 8.829804 7.727400 6.620244 5.705448 4.229660 32 H 6.295729 7.319563 9.048612 9.454145 10.879511 33 H 5.003222 6.456381 8.792681 8.603405 9.779682 34 H 2.953774 3.063596 4.300274 4.664215 5.988466 35 H 4.922229 5.323831 6.752777 6.298449 6.962194 36 H 1.085130 2.130199 4.480236 3.913996 4.953055 37 H 4.931813 3.482826 1.080097 2.211359 2.943415 38 H 6.288261 4.840344 2.737468 2.738096 2.162736 39 H 8.220318 6.865147 5.070783 4.653169 3.404471 40 H 6.953861 6.157731 5.889772 4.632817 3.404746 41 H 4.484829 3.744483 4.035275 2.679132 2.147664 42 H 2.758846 4.154228 6.486017 6.219159 7.372823 43 H 3.082751 4.119795 6.095452 6.159424 7.451190 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453872 1.435220 2.454173 3.720412 32 H 11.913056 13.228271 13.598822 12.713575 11.341186 33 H 11.051028 12.175634 12.169924 11.034648 9.786551 34 H 6.961555 8.220336 8.621875 7.868470 6.543216 35 H 8.143682 8.961615 8.749863 7.670261 6.702923 36 H 6.254994 7.325198 7.327612 6.258516 4.970858 37 H 2.922594 4.252579 5.282394 5.303587 4.304207 38 H 1.084262 2.131109 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613343 9.735867 9.783572 8.717106 7.449056 43 H 8.517909 9.746557 10.031480 9.150076 7.832227 31 32 33 34 35 31 C 0.000000 32 H 15.006337 0.000000 33 H 13.458674 4.166948 0.000000 34 H 10.008343 5.504244 6.080756 0.000000 35 H 9.851844 7.882508 6.997009 4.191178 0.000000 36 H 8.645732 6.865466 4.864488 3.963299 5.177165 37 H 6.622025 9.745326 9.771023 5.005282 7.556356 38 H 4.582951 11.781793 11.257498 6.905973 8.587797 39 H 2.675670 14.045801 13.147914 9.025639 9.915801 40 H 2.676301 13.175518 11.220873 8.449666 7.757629 41 H 4.595917 10.706322 8.914764 6.106189 5.945058 42 H 11.092394 5.195673 2.573301 4.785175 6.271879 43 H 11.396390 4.810910 3.530611 4.754018 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552188 0.000000 38 H 6.591406 2.279745 0.000000 39 H 8.313980 4.705974 2.453818 0.000000 40 H 6.590300 6.321182 4.956552 4.303159 0.000000 41 H 4.194361 4.776274 4.296246 4.955347 2.475364 42 H 2.491824 7.491433 8.824394 10.690026 8.997269 43 H 3.227440 6.971402 8.518712 10.596895 9.608715 41 42 43 41 H 0.000000 42 H 6.657299 0.000000 43 H 7.234682 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258408 0.0643661 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8521217251 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8179743344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1908 1850. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3231 1110. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001327 -0.000000305 -0.000000109 2 9 -0.000000197 -0.000001657 0.000000039 3 9 -0.000001211 0.000001144 0.000000103 4 8 0.000001153 0.000000689 -0.000000103 5 1 0.000001212 0.000000770 -0.000000116 6 7 0.000000062 0.000002049 -0.000000018 7 7 0.000000919 0.000001471 -0.000000117 8 7 0.000000285 0.000001783 0.000000016 9 7 -0.000000006 -0.000000108 -0.000000034 10 7 -0.000001033 -0.000001927 0.000000169 11 6 0.000000675 0.000001557 -0.000000025 12 6 -0.000000247 0.000002096 -0.000000007 13 6 0.000000237 0.000001742 -0.000000052 14 6 0.000000218 0.000000664 -0.000000024 15 6 -0.000000172 0.000000472 -0.000000014 16 6 -0.000000022 -0.000000474 0.000000013 17 6 -0.000000555 -0.000001069 0.000000031 18 6 -0.000001236 -0.000000830 0.000000133 19 6 -0.000001462 -0.000000156 0.000000116 20 6 -0.000001090 0.000000420 0.000000111 21 6 0.000000152 0.000000569 -0.000000000 22 6 0.000000361 0.000000075 -0.000000045 23 6 0.000001229 -0.000000693 -0.000000151 24 6 0.000000489 -0.000000610 -0.000000017 25 6 0.000000175 -0.000000863 -0.000000024 26 6 0.000000649 -0.000001227 -0.000000059 27 6 0.000000361 -0.000001381 0.000000042 28 6 -0.000000459 -0.000001431 0.000000103 29 6 -0.000000979 -0.000001118 0.000000151 30 6 -0.000000612 -0.000000818 0.000000066 31 6 -0.000000688 -0.000001817 -0.000000136 32 1 0.000001062 0.000001447 -0.000000110 33 1 -0.000000704 0.000002382 0.000000073 34 1 0.000000606 -0.000000637 -0.000000063 35 1 -0.000001648 -0.000001341 0.000000162 36 1 -0.000000398 0.000000898 0.000000050 37 1 0.000001649 -0.000001055 -0.000000141 38 1 0.000001281 -0.000001301 -0.000000096 39 1 0.000000740 -0.000001782 -0.000000059 40 1 -0.000001534 -0.000001037 0.000000117 41 1 -0.000000977 -0.000000526 0.000000059 42 1 -0.000000308 0.000001904 0.000000027 43 1 0.000000699 0.000002032 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000051 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= -5.23D-11 DEPred=-1.63D-12 R= 3.22D+01 Trust test= 3.22D+01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 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=-6.94032701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 -0.00000 0.00000 -0.00000 -0.00000 2.59883 R7 2.56062 0.00000 0.00000 0.00000 0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 -0.00000 -0.00000 2.49620 R11 2.53260 -0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98043 R22 2.77269 -0.00000 0.00000 -0.00000 -0.00000 2.77268 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 -0.00000 0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 0.00000 0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 -0.00000 -0.00000 2.58417 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64677 -0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64572 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R41 2.64526 -0.00000 0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 -0.00000 0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55422 -0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 -0.00000 0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 -0.00000 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2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02679 0.00000 0.00000 0.00000 0.00000 2.02679 A46 2.12883 0.00000 0.00000 -0.00001 -0.00001 2.12883 A47 1.92626 -0.00000 0.00000 0.00000 0.00000 1.92626 A48 1.94694 0.00000 0.00000 0.00000 0.00000 1.94695 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19515 -0.00000 0.00000 -0.00000 -0.00000 2.19515 A51 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A52 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A53 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A54 2.24906 -0.00000 0.00000 -0.00000 -0.00000 2.24906 A55 1.99707 -0.00000 0.00000 0.00000 0.00000 1.99707 A56 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A57 2.20781 -0.00000 0.00000 -0.00000 -0.00000 2.20780 A58 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A59 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A60 2.07710 -0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10258 -0.00000 0.00000 -0.00000 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0.00001 0.00001 -2.58365 D41 2.44285 -0.00000 0.00000 0.00001 0.00001 2.44286 D42 -0.10807 -0.00000 0.00000 0.00001 0.00001 -0.10806 D43 0.08109 0.00000 0.00000 -0.00001 -0.00001 0.08108 D44 2.67796 0.00000 0.00000 -0.00000 -0.00000 2.67796 D45 -2.39948 0.00000 0.00000 -0.00001 -0.00001 -2.39948 D46 0.19740 0.00000 0.00000 -0.00000 -0.00000 0.19740 D47 -2.87576 -0.00000 0.00000 -0.00000 -0.00000 -2.87576 D48 0.28219 -0.00000 0.00000 0.00000 0.00000 0.28219 D49 -0.25463 0.00000 0.00000 0.00000 0.00000 -0.25463 D50 2.90332 0.00000 0.00000 0.00000 0.00000 2.90332 D51 2.30892 -0.00000 0.00000 0.00000 0.00000 2.30892 D52 -0.81632 0.00000 0.00000 0.00000 0.00000 -0.81632 D53 0.02164 0.00000 0.00000 -0.00000 -0.00000 0.02164 D54 3.06573 0.00000 0.00000 -0.00000 -0.00000 3.06573 D55 -2.54978 0.00000 0.00000 -0.00000 -0.00000 -2.54978 D56 0.49430 0.00000 0.00000 -0.00000 -0.00000 0.49430 D57 1.17623 -0.00000 0.00000 0.00000 0.00000 1.17623 D58 -2.06287 0.00000 0.00000 -0.00000 -0.00000 -2.06287 D59 -0.23587 0.00000 0.00000 -0.00000 -0.00000 -0.23587 D60 -2.57319 0.00000 0.00000 0.00000 0.00000 -2.57319 D61 2.28093 0.00000 0.00000 -0.00000 -0.00000 2.28093 D62 -0.05639 0.00000 0.00000 0.00000 0.00000 -0.05639 D63 3.12898 0.00000 0.00000 0.00000 0.00000 3.12898 D64 -0.20703 0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D66 2.91803 0.00000 0.00000 -0.00000 -0.00000 2.91803 D67 -2.84899 0.00000 0.00000 -0.00000 -0.00000 -2.84899 D68 0.46128 0.00000 0.00000 -0.00000 -0.00000 0.46128 D69 0.48345 0.00000 0.00000 0.00000 0.00000 0.48345 D70 -2.48946 -0.00000 0.00000 -0.00000 -0.00000 -2.48946 D71 -0.25036 -0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71138 -0.00000 0.00000 -0.00000 -0.00000 2.71138 D73 2.79354 0.00000 0.00000 0.00000 0.00000 2.79354 D74 -0.24760 0.00000 0.00000 0.00000 0.00000 -0.24760 D75 -0.05205 0.00000 0.00000 0.00005 0.00005 -0.05200 D76 3.07272 -0.00000 0.00000 0.00005 0.00005 3.07276 D77 1.28435 0.00000 0.00000 0.00005 0.00005 1.28440 D78 -1.87407 0.00000 0.00000 0.00004 0.00004 -1.87402 D79 -2.66981 0.00000 0.00000 0.00005 0.00005 -2.66976 D80 0.45496 0.00000 0.00000 0.00004 0.00004 0.45500 D81 0.00738 -0.00000 0.00000 -0.00000 -0.00000 0.00738 D82 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D83 -3.12199 -0.00000 0.00000 0.00001 0.00001 -3.12198 D84 0.00948 0.00000 0.00000 0.00001 0.00001 0.00948 D85 -2.95253 0.00000 0.00000 0.00008 0.00008 -2.95245 D86 0.18966 0.00000 0.00000 0.00008 0.00008 0.18974 D87 0.19961 0.00000 0.00000 0.00008 0.00008 0.19969 D88 -2.94138 0.00000 0.00000 0.00008 0.00008 -2.94130 D89 -3.13201 -0.00000 0.00000 0.00000 0.00000 -3.13201 D90 0.02181 0.00000 0.00000 0.00001 0.00001 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00001 0.00001 -3.12038 D93 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 0.00000 -0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00001 -0.00001 3.12474 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00441 -0.00000 0.00000 -0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.890380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726265 5.241553 7.313087 2 9 0 -1.081850 8.017249 3.886874 3 9 0 3.941687 9.708344 4.064336 4 8 0 3.113893 5.632916 4.849568 5 1 0 3.282471 5.418422 3.910375 6 7 0 5.207428 7.486095 0.927555 7 7 0 4.350368 6.048681 2.434522 8 7 0 4.957702 7.084126 3.062209 9 7 0 2.066877 7.504835 8.473765 10 7 0 -0.539512 9.410688 15.374367 11 6 0 4.524228 6.338751 1.157617 12 6 0 5.457636 7.928336 2.149251 13 6 0 4.960710 7.154501 4.513441 14 6 0 3.562372 6.916836 5.053807 15 6 0 2.450019 8.030581 4.955227 16 6 0 1.092103 7.559645 4.616762 17 6 0 0.152609 8.435619 4.211288 18 6 0 0.395092 9.854236 4.354276 19 6 0 1.684772 10.264466 4.333371 20 6 0 2.693087 9.394725 4.472204 21 6 0 3.118969 7.538263 6.306811 22 6 0 2.337688 6.872024 7.368984 23 6 0 1.066163 5.465768 8.879135 24 6 0 1.345602 6.720375 9.345923 25 6 0 0.942359 7.281870 10.649954 26 6 0 0.409169 6.470511 11.659465 27 6 0 0.024299 7.012875 12.874908 28 6 0 0.175016 8.386307 13.099503 29 6 0 0.713222 9.206758 12.102075 30 6 0 1.092485 8.653115 10.889349 31 6 0 -0.220058 8.952811 14.357615 32 1 0 4.145245 5.699379 0.373719 33 1 0 5.983050 8.833396 2.414276 34 1 0 0.855983 6.508010 4.712379 35 1 0 -0.443534 10.491770 4.629398 36 1 0 3.764694 8.310610 6.711809 37 1 0 0.507943 4.673837 9.356466 38 1 0 0.300793 5.402553 11.506681 39 1 0 -0.386236 6.377444 13.651165 40 1 0 0.830605 10.269937 12.278223 41 1 0 1.509651 9.282284 10.112382 42 1 0 5.360187 8.120778 4.807202 43 1 0 5.603746 6.364720 4.909676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227709 0.000000 3 F 5.951025 5.303511 0.000000 4 O 2.854400 4.920984 4.232132 0.000000 5 H 3.745865 5.079543 4.343006 0.978013 0.000000 6 N 7.611273 6.970991 4.047207 4.816570 4.108278 7 N 5.598014 5.957649 4.026965 2.744845 1.927634 8 N 5.648648 6.166602 2.987149 2.949626 2.510051 9 N 2.566249 5.587183 5.273844 4.211309 5.162879 10 N 9.354126 11.584400 12.169082 11.763942 12.726698 11 C 6.849982 6.457113 4.488043 4.014692 3.156999 12 C 6.914270 6.766987 3.022263 4.248976 3.759331 13 C 4.686045 6.135915 2.786075 2.416389 2.488804 14 C 3.358900 4.913394 2.985875 1.375244 1.905524 15 C 3.723171 3.689940 2.415295 2.490119 2.933951 16 C 3.611908 2.338421 3.611401 2.802520 3.143490 17 C 4.722246 1.343193 3.999818 4.126954 4.357759 18 C 5.639452 2.402986 3.561416 5.045466 5.311351 19 C 5.840384 3.592150 2.339940 4.874433 5.120128 20 C 5.123886 4.060813 1.350450 3.804036 4.058819 21 C 2.868290 4.871591 3.227199 2.398735 3.203648 22 C 1.742240 5.012971 4.640929 2.912961 3.868792 23 C 1.714210 6.003889 7.032096 4.523113 5.440849 24 C 2.542488 6.113561 6.600211 4.952437 5.915380 25 C 3.988995 7.097708 7.632438 6.409297 7.373634 26 C 4.704900 8.064039 8.980436 7.375080 8.331336 27 C 6.080142 9.111372 10.011877 8.709533 9.670616 28 C 6.765979 9.305292 9.877745 9.180392 10.144195 29 C 6.299486 8.492747 8.676395 8.434123 9.383841 30 C 4.982979 7.359804 7.470760 7.048875 7.997834 31 C 8.196767 10.547720 11.128457 10.608482 11.571709 32 H 7.363144 6.710984 5.452879 4.593618 3.651199 33 H 7.417540 7.262744 2.766838 4.940221 4.603638 34 H 3.020758 2.591228 4.492624 2.425441 2.778175 35 H 6.282913 2.661211 4.490347 6.025962 6.335532 36 H 3.733074 5.617412 2.999016 3.325888 4.055284 37 H 2.445814 6.604717 8.071152 5.293669 6.157298 38 H 4.432169 8.173727 9.337262 7.230751 8.160547 39 H 6.776735 9.925433 11.033272 9.501228 10.452852 40 H 7.123162 8.896450 8.801259 9.049877 9.978463 41 H 4.920414 6.860987 6.532625 6.602173 7.519122 42 H 5.270179 6.508269 2.254852 3.352177 3.524759 43 H 4.698165 6.962340 3.828428 2.595866 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618698 6.149700 0.000000 10 N 15.666581 14.235645 13.682890 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805405 15.401112 12 C 1.323149 2.200119 1.340192 7.188607 14.596809 13 C 3.609627 2.432542 1.452941 4.917435 12.381540 14 C 4.478417 2.869718 2.437498 3.778672 11.382386 15 C 4.911406 3.727359 3.281428 3.578172 10.927052 16 C 5.527346 4.202555 4.193520 3.978650 11.036965 17 C 6.102106 5.145440 5.122093 4.764398 11.226938 18 C 6.364674 5.814801 5.491844 5.028393 11.068542 19 C 5.632764 5.337028 4.737350 4.990434 11.295131 20 C 4.746506 4.253791 3.529226 4.469487 11.371329 21 C 5.770683 4.327796 3.756943 2.409088 9.955452 22 C 7.078453 5.392373 5.045570 1.301664 8.877457 23 C 9.190181 7.256640 7.183299 2.307281 7.767150 24 C 9.293489 7.566191 7.257041 1.377053 6.865390 25 C 10.618736 8.979342 8.586964 2.459685 5.389610 26 C 11.799517 10.040446 9.745691 3.737179 4.831680 27 C 13.031808 11.342231 10.983288 4.876906 3.509229 28 C 13.201965 11.689306 11.194509 5.074799 2.595171 29 C 12.166695 10.801104 10.209817 4.230078 3.509818 30 C 10.841219 9.427670 8.869371 2.846582 4.832466 31 C 14.559374 13.095148 12.565325 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555117 16.147452 33 H 2.151080 3.228110 2.128638 7.336136 14.520367 34 H 5.849497 4.196468 4.458595 4.075284 11.137815 35 H 7.393990 6.894927 6.575824 5.477508 10.799644 36 H 6.018214 4.873861 4.030771 2.576111 9.735311 37 H 10.051890 8.035404 8.076356 3.350222 7.729816 38 H 11.846271 9.955933 9.788953 4.091115 5.632961 39 H 13.943042 12.180171 11.882048 5.839027 3.491918 40 H 12.479744 11.274137 10.588543 4.862927 3.493084 41 H 10.062847 8.802010 8.150208 2.480905 5.648367 42 H 3.934186 3.308010 2.069213 4.966786 12.171084 43 H 4.155940 2.792350 2.085198 5.148985 12.511087 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481023 2.536760 0.000000 14 C 4.054583 3.612700 1.517837 0.000000 15 C 4.646125 4.114573 2.695600 1.577173 0.000000 16 C 5.023520 5.028163 3.891135 2.589679 1.476576 17 C 5.729992 5.714249 4.985017 3.826620 2.448591 18 C 6.295000 5.848125 5.306483 4.375994 2.812398 19 C 5.793027 4.945946 4.520628 3.905258 2.441833 20 C 4.866060 3.897324 3.187855 2.689583 1.467407 21 C 5.470629 4.786107 2.599127 1.467241 1.586395 22 C 6.606544 6.172154 3.887694 2.619524 2.679757 23 C 8.505419 8.404797 6.089220 4.792681 4.887778 24 C 8.791909 8.376161 6.050649 4.834762 4.713235 25 C 10.189392 9.647154 7.336222 6.189877 5.938309 26 C 11.280066 10.865378 8.500002 7.333254 7.179533 27 C 12.569754 12.058148 9.710939 8.584685 8.345130 28 C 12.873103 12.166504 9.906597 8.852500 8.463534 29 C 11.938610 11.099663 8.935338 7.939741 7.448308 30 C 10.575431 9.796384 7.606655 6.570278 6.119170 31 C 14.268200 13.502959 11.268631 10.247576 9.817572 32 H 1.080240 3.137377 4.463145 4.870848 5.412810 33 H 3.151287 1.079551 2.875824 4.062021 4.425297 34 H 5.110871 5.455470 4.160085 2.758305 2.217690 35 H 7.347073 6.895370 6.352689 5.385866 3.812645 36 H 5.942573 4.881508 2.756785 2.175434 2.211869 37 H 9.280281 9.329264 7.031054 5.733538 5.866029 38 H 11.216818 10.978802 8.584262 7.387187 7.378838 39 H 13.423967 12.994234 10.615632 9.476128 9.294974 40 H 12.359812 11.379305 9.330356 8.420097 7.827099 41 H 9.896458 8.990617 6.912698 5.949637 5.389554 42 H 4.146555 2.666689 1.086079 2.177712 2.915325 43 H 3.904354 3.175876 1.092818 2.119627 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439583 2.728001 2.346452 1.338813 0.000000 21 C 2.639111 3.741090 4.073773 3.658356 2.644544 22 C 3.098230 4.146137 4.664304 4.598904 3.857677 23 C 4.748980 5.607440 6.339032 6.638837 6.124102 24 C 4.809740 5.543444 5.970016 6.148276 5.720228 25 C 6.041439 6.588722 6.822912 7.024691 6.759719 26 C 7.159070 7.707323 8.050812 8.348229 8.088513 27 C 8.344827 8.780603 8.989549 9.289127 9.132420 28 C 8.572124 8.888381 8.870302 9.091311 9.043666 29 C 7.673750 7.948174 7.781312 7.900343 7.884804 30 C 6.367183 6.747382 6.681034 6.777028 6.655198 31 C 9.927079 10.166333 10.062692 10.287580 10.315186 32 H 5.548485 6.176981 6.868138 6.524782 5.706306 33 H 5.513143 6.114043 6.002582 4.919967 3.920971 34 H 1.082050 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477918 4.394928 4.392603 3.714915 2.709148 37 H 5.579778 6.383582 7.202164 7.607335 7.135661 38 H 7.262933 7.902165 8.425157 8.775533 8.434713 39 H 9.230575 9.676658 9.956440 10.306275 10.140983 40 H 8.130931 8.300593 7.946786 7.990639 8.072718 41 H 5.774397 6.114026 5.892805 5.864496 5.764093 42 H 4.309023 5.251010 5.278464 4.281190 2.974658 43 H 4.676384 5.872927 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477324 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539557 1.475933 0.000000 26 C 6.093769 4.721083 3.028430 2.508350 1.400610 27 C 7.279623 5.973844 4.409674 3.779568 2.421903 28 C 7.451624 6.309441 5.209145 4.270242 2.794439 29 C 6.492810 5.521958 4.950446 3.765419 2.422056 30 C 5.133145 4.137122 3.768399 2.486305 1.400057 31 C 8.829807 7.727399 6.620240 5.705447 4.229659 32 H 6.295738 7.319569 9.048614 9.454146 10.879511 33 H 5.003215 6.456375 8.792673 8.603401 9.779682 34 H 2.953766 3.063577 4.300267 4.664178 5.988414 35 H 4.922229 5.323823 6.752787 6.298415 6.962129 36 H 1.085130 2.130201 4.480235 3.914002 4.953066 37 H 4.931813 3.482826 1.080097 2.211358 2.943411 38 H 6.288245 4.840333 2.737478 2.738094 2.162735 39 H 8.220310 6.865141 5.070787 4.653168 3.404470 40 H 6.953878 6.157738 5.889764 4.632817 3.404746 41 H 4.484850 3.744493 4.035266 2.679132 2.147664 42 H 2.758842 4.154228 6.486012 6.219164 7.372836 43 H 3.082744 4.119793 6.095440 6.159430 7.451207 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788441 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913059 13.228273 13.598819 12.713568 11.341180 33 H 11.051014 12.175625 12.169932 11.034670 9.786572 34 H 6.961541 8.220308 8.621807 7.868369 6.543115 35 H 8.143677 8.961585 8.749758 7.670087 6.702760 36 H 6.254984 7.325194 7.327630 6.258557 4.970900 37 H 2.922602 4.252581 5.282386 5.303573 4.304193 38 H 1.084262 2.131110 3.384626 3.872541 3.402063 39 H 2.146671 1.083921 2.157513 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144501 1.083309 42 H 8.613331 9.735863 9.783597 8.717156 7.449105 43 H 8.517892 9.746552 10.031510 9.150138 7.832287 31 32 33 34 35 31 C 0.000000 32 H 15.006333 0.000000 33 H 13.458684 4.166948 0.000000 34 H 10.008271 5.504280 6.080749 0.000000 35 H 9.851728 7.882557 6.996996 4.191178 0.000000 36 H 8.645752 6.865474 4.864483 3.963293 5.177169 37 H 6.622017 9.745329 9.771015 5.005283 7.556376 38 H 4.582951 11.781798 11.257467 6.905998 8.587850 39 H 2.675669 14.045806 13.147896 9.025632 9.915807 40 H 2.676301 13.175509 11.220909 8.449540 7.757394 41 H 4.595917 10.706312 8.914799 6.106054 5.944821 42 H 11.092421 5.195674 2.573301 4.785171 6.271873 43 H 11.396424 4.810905 3.530616 4.754021 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552185 0.000000 38 H 6.591374 2.279773 0.000000 39 H 8.313965 4.705983 2.453820 0.000000 40 H 6.590357 6.321164 4.956552 4.303159 0.000000 41 H 4.194432 4.776255 4.296245 4.955347 2.475365 42 H 2.491819 7.491427 8.824355 10.690008 8.997341 43 H 3.227427 6.971387 8.518660 10.596871 9.608803 41 42 43 41 H 0.000000 42 H 6.657376 0.000000 43 H 7.234773 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258419 0.0643664 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526431443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8184957416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= -0.000046 0.000045 -0.000028 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3449 2649. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3332 362. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001370 -0.000000169 -0.000000114 2 9 -0.000000334 -0.000001705 -0.000000002 3 9 -0.000001385 0.000001051 0.000000190 4 8 0.000000925 0.000000441 -0.000000001 5 1 0.000001220 0.000000863 -0.000000125 6 7 -0.000000081 0.000001935 -0.000000009 7 7 0.000000936 0.000001406 -0.000000029 8 7 0.000000118 0.000001774 -0.000000180 9 7 0.000000124 -0.000000176 0.000000116 10 7 -0.000000986 -0.000001992 -0.000000014 11 6 0.000000696 0.000001759 -0.000000172 12 6 0.000000026 0.000002046 0.000000200 13 6 0.000000180 0.000001552 0.000000010 14 6 0.000000907 0.000001565 -0.000000128 15 6 -0.000000466 -0.000000182 -0.000000015 16 6 0.000000086 -0.000000536 -0.000000028 17 6 -0.000000412 -0.000000770 0.000000100 18 6 -0.000001371 -0.000001044 0.000000081 19 6 -0.000001399 -0.000000195 0.000000223 20 6 -0.000000717 0.000000645 -0.000000044 21 6 -0.000000399 0.000000475 0.000000149 22 6 0.000000556 0.000000004 -0.000000134 23 6 0.000001124 -0.000000676 -0.000000026 24 6 0.000000490 -0.000000595 -0.000000061 25 6 0.000000206 -0.000000864 -0.000000027 26 6 0.000000639 -0.000001199 -0.000000019 27 6 0.000000335 -0.000001662 -0.000000149 28 6 -0.000000422 -0.000001423 -0.000000002 29 6 -0.000000844 -0.000001096 0.000000011 30 6 -0.000000585 -0.000000804 0.000000028 31 6 -0.000000845 -0.000001599 0.000000339 32 1 0.000001030 0.000001454 -0.000000109 33 1 -0.000000702 0.000002398 0.000000005 34 1 0.000000583 -0.000000642 -0.000000031 35 1 -0.000001650 -0.000001308 0.000000140 36 1 -0.000000422 0.000000974 -0.000000044 37 1 0.000001646 -0.000001083 -0.000000169 38 1 0.000001191 -0.000001290 -0.000000123 39 1 0.000000651 -0.000001788 -0.000000047 40 1 -0.000001482 -0.000000988 0.000000152 41 1 -0.000000931 -0.000000530 0.000000120 42 1 -0.000000281 0.000001933 0.000000021 43 1 0.000000672 0.000002040 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000063 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 4.91D-11 DEPred=-4.89D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-6.70686672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55295 0.44705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 -0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 -0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59883 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 -0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 -0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 -0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 -0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.98043 -0.00000 -0.00000 -0.00000 -0.00000 2.98042 R22 2.77268 0.00000 0.00000 0.00000 0.00000 2.77268 R23 2.79032 -0.00000 -0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 -0.00000 0.00000 -0.00000 0.00000 2.99785 R26 2.54545 0.00000 0.00000 0.00000 0.00000 2.54545 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73307 -0.00000 -0.00000 0.00000 -0.00000 2.73307 R29 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 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-0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 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=-2.721286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726249 5.241562 7.313082 2 9 0 -1.081852 8.017209 3.886842 3 9 0 3.941670 9.708347 4.064331 4 8 0 3.113905 5.632917 4.849578 5 1 0 3.282482 5.418423 3.910385 6 7 0 5.207439 7.486104 0.927563 7 7 0 4.350372 6.048693 2.434530 8 7 0 4.957706 7.084138 3.062216 9 7 0 2.066876 7.504838 8.473768 10 7 0 -0.539484 9.410685 15.374383 11 6 0 4.524236 6.338761 1.157624 12 6 0 5.457645 7.928345 2.149259 13 6 0 4.960710 7.154515 4.513449 14 6 0 3.562372 6.916842 5.053811 15 6 0 2.450010 8.030576 4.955219 16 6 0 1.092100 7.559626 4.616747 17 6 0 0.152601 8.435590 4.211263 18 6 0 0.395071 9.854210 4.354248 19 6 0 1.684748 10.264451 4.333349 20 6 0 2.693069 9.394720 4.472191 21 6 0 3.118957 7.538271 6.306810 22 6 0 2.337681 6.872030 7.368984 23 6 0 1.066151 5.465776 8.879132 24 6 0 1.345599 6.720379 9.345925 25 6 0 0.942362 7.281872 10.649958 26 6 0 0.409129 6.470520 11.659454 27 6 0 0.024265 7.012882 12.874899 28 6 0 0.175032 8.386306 13.099514 29 6 0 0.713281 9.206750 12.102103 30 6 0 1.092536 8.653108 10.889373 31 6 0 -0.220036 8.952809 14.357629 32 1 0 4.145254 5.699389 0.373726 33 1 0 5.983060 8.833404 2.414284 34 1 0 0.855988 6.507989 4.712367 35 1 0 -0.443562 10.491738 4.629362 36 1 0 3.764673 8.310628 6.711806 37 1 0 0.507929 4.673844 9.356461 38 1 0 0.300712 5.402568 11.506654 39 1 0 -0.386304 6.377457 13.651142 40 1 0 0.830701 10.269922 12.278265 41 1 0 1.509734 9.282272 10.112419 42 1 0 5.360181 8.120795 4.807208 43 1 0 5.603751 6.364738 4.909686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227692 0.000000 3 F 5.951020 5.303510 0.000000 4 O 2.854400 4.920984 4.232132 0.000000 5 H 3.745863 5.079533 4.343003 0.978013 0.000000 6 N 7.611275 6.970982 4.047203 4.816574 4.108283 7 N 5.598014 5.957628 4.026954 2.744846 1.927635 8 N 5.648651 6.166595 2.987146 2.949628 2.510054 9 N 2.566249 5.587209 5.273845 4.211308 5.162877 10 N 9.354127 11.584451 12.169084 11.763941 12.726698 11 C 6.849981 6.457092 4.488033 4.014695 3.157003 12 C 6.914274 6.766987 3.022265 4.248979 3.759336 13 C 4.686051 6.135914 2.786074 2.416389 2.488805 14 C 3.358901 4.913394 2.985873 1.375245 1.905524 15 C 3.723163 3.689940 2.415294 2.490117 2.933945 16 C 3.611895 2.338421 3.611400 2.802519 3.143481 17 C 4.722230 1.343193 3.999817 4.126953 4.357750 18 C 5.639437 2.402986 3.561416 5.045465 5.311343 19 C 5.840372 3.592150 2.339940 4.874432 5.120121 20 C 5.123877 4.060813 1.350450 3.804035 4.058814 21 C 2.868290 4.871593 3.227197 2.398734 3.203646 22 C 1.742240 5.012979 4.640928 2.912960 3.868790 23 C 1.714210 6.003889 7.032093 4.523112 5.440847 24 C 2.542488 6.113581 6.600210 4.952436 5.915379 25 C 3.988996 7.097739 7.632439 6.409296 7.373633 26 C 4.704900 8.064041 8.980437 7.375080 8.331335 27 C 6.080142 9.111385 10.011878 8.709533 9.670615 28 C 6.765980 9.305338 9.877747 9.180391 10.144194 29 C 6.299487 8.492821 8.676397 8.434121 9.383840 30 C 4.982980 7.359876 7.470762 7.048873 7.997833 31 C 8.196768 10.547769 11.128460 10.608481 11.571708 32 H 7.363141 6.710954 5.452866 4.593620 3.651201 33 H 7.417546 7.262753 2.766849 4.940225 4.603644 34 H 3.020747 2.591228 4.492624 2.425441 2.778165 35 H 6.282895 2.661211 4.490347 6.025961 6.335524 36 H 3.733078 5.617412 2.999011 3.325888 4.055283 37 H 2.445814 6.604712 8.071148 5.293669 6.157295 38 H 4.432169 8.173699 9.337263 7.230752 8.160546 39 H 6.776735 9.925428 11.033274 9.501228 10.452851 40 H 7.123163 8.896547 8.801262 9.049875 9.978462 41 H 4.920416 6.861086 6.532628 6.602170 7.519122 42 H 5.270184 6.508271 2.254853 3.352176 3.524761 43 H 4.698176 6.962338 3.828428 2.595863 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618695 6.149698 0.000000 10 N 15.666581 14.235641 13.682886 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805403 15.401110 12 C 1.323149 2.200119 1.340192 7.188608 14.596807 13 C 3.609627 2.432542 1.452941 4.917432 12.381532 14 C 4.478418 2.869714 2.437497 3.778672 11.382385 15 C 4.911403 3.727347 3.281424 3.578181 10.927064 16 C 5.527341 4.202538 4.193515 3.978668 11.036993 17 C 6.102098 5.145420 5.122086 4.764420 11.226977 18 C 6.364666 5.814781 5.491838 5.028412 11.068581 19 C 5.632757 5.337011 4.737344 4.990447 11.295156 20 C 4.746500 4.253777 3.529221 4.469495 11.371342 21 C 5.770683 4.327792 3.756943 2.409087 9.955451 22 C 7.078454 5.392370 5.045570 1.301664 8.877457 23 C 9.190182 7.256639 7.183301 2.307281 7.767152 24 C 9.293491 7.566189 7.257041 1.377053 6.865390 25 C 10.618737 8.979340 8.586962 2.459685 5.389610 26 C 11.799520 10.040446 9.745695 3.737182 4.831680 27 C 13.031810 11.342230 10.983290 4.876908 3.509229 28 C 13.201965 11.689303 11.194506 5.074799 2.595171 29 C 12.166693 10.801099 10.209808 4.230075 3.509818 30 C 10.841217 9.427664 8.869362 2.846578 4.832466 31 C 14.559374 13.095145 12.565321 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555114 16.147451 33 H 2.151080 3.228111 2.128638 7.336139 14.520365 34 H 5.849493 4.196452 4.458591 4.075303 11.137844 35 H 7.393982 6.894907 6.575818 5.477530 10.799692 36 H 6.018213 4.873858 4.030771 2.576106 9.735303 37 H 10.051891 8.035404 8.076357 3.350222 7.729820 38 H 11.846276 9.955936 9.788963 4.091121 5.632961 39 H 13.943046 12.180171 11.882053 5.839030 3.491919 40 H 12.479741 11.274130 10.588529 4.862923 3.493084 41 H 10.062844 8.802002 8.150194 2.480898 5.648367 42 H 3.934185 3.308009 2.069213 4.966782 12.171074 43 H 4.155939 2.792355 2.085199 5.148979 12.511075 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612702 1.517837 0.000000 15 C 4.646114 4.114575 2.695600 1.577172 0.000000 16 C 5.023505 5.028164 3.891135 2.589679 1.476576 17 C 5.729973 5.714250 4.985016 3.826620 2.448591 18 C 6.294981 5.848126 5.306483 4.375993 2.812398 19 C 5.793010 4.945947 4.520627 3.905256 2.441833 20 C 4.866047 3.897326 3.187855 2.689581 1.467407 21 C 5.470626 4.786110 2.599128 1.467242 1.586395 22 C 6.606542 6.172156 3.887694 2.619524 2.679759 23 C 8.505419 8.404800 6.089222 4.792682 4.887776 24 C 8.791908 8.376163 6.050647 4.834763 4.713240 25 C 10.189391 9.647155 7.336218 6.189877 5.938317 26 C 11.280066 10.865384 8.500007 7.333257 7.179535 27 C 12.569754 12.058152 9.710942 8.584687 8.345134 28 C 12.873102 12.166504 9.906591 8.852499 8.463546 29 C 11.938608 11.099658 8.935323 7.939737 7.448326 30 C 10.575429 9.796379 7.606639 6.570274 6.119188 31 C 14.268198 13.502958 11.268623 10.247575 9.817584 32 H 1.080240 3.137377 4.463145 4.870845 5.412796 33 H 3.151286 1.079551 2.875824 4.062024 4.425306 34 H 5.110858 5.455472 4.160085 2.758307 2.217691 35 H 7.347054 6.895371 6.352689 5.385866 3.812645 36 H 5.942570 4.881509 2.756788 2.175434 2.211869 37 H 9.280280 9.329267 7.031057 5.733538 5.866025 38 H 11.216819 10.978813 8.584278 7.387194 7.378835 39 H 13.423967 12.994241 10.615640 9.476132 9.294974 40 H 12.359810 11.379295 9.330333 8.420090 7.827122 41 H 9.896456 8.990608 6.912674 5.949630 5.389580 42 H 4.146555 2.666689 1.086079 2.177712 2.915328 43 H 3.904357 3.175873 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639113 3.741091 4.073773 3.658355 2.644543 22 C 3.098236 4.146143 4.664308 4.598905 3.857677 23 C 4.748980 5.607439 6.339028 6.638832 6.124099 24 C 4.809752 5.543459 5.970028 6.148283 5.720232 25 C 6.041457 6.588747 6.822934 7.024704 6.759727 26 C 7.159072 7.707324 8.050813 8.348229 8.088514 27 C 8.344835 8.780612 8.989557 9.289132 9.132424 28 C 8.572150 8.888416 8.870335 9.091332 9.043678 29 C 7.673791 7.948232 7.781370 7.900380 7.884823 30 C 6.367224 6.747440 6.681090 6.777063 6.655217 31 C 9.927106 10.166371 10.062729 10.287603 10.315199 32 H 5.548464 6.176954 6.868111 6.524760 5.706288 33 H 5.513152 6.114053 6.002593 4.919979 3.920982 34 H 1.082050 2.112227 3.396746 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392600 3.714911 2.709144 37 H 5.579774 6.383577 7.202157 7.607328 7.135656 38 H 7.262920 7.902144 8.425137 8.775521 8.434709 39 H 9.230573 9.676654 9.956435 10.306272 10.140983 40 H 8.130984 8.300670 7.946864 7.990689 8.072743 41 H 5.774455 6.114108 5.892887 5.864551 5.764121 42 H 4.309025 5.251012 5.278467 4.281192 2.974660 43 H 4.676383 5.872925 6.294066 5.558642 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721086 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794440 29 C 6.492805 5.521956 4.950449 3.765419 2.422056 30 C 5.133140 4.137120 3.768402 2.486305 1.400057 31 C 8.829806 7.727400 6.620242 5.705447 4.229659 32 H 6.295733 7.319566 9.048612 9.454144 10.879509 33 H 5.003220 6.456379 8.792678 8.603405 9.779685 34 H 2.953770 3.063586 4.300269 4.664192 5.988435 35 H 4.922229 5.323827 6.752783 6.298429 6.962155 36 H 1.085130 2.130200 4.480236 3.914000 4.953062 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288252 4.840338 2.737474 2.738095 2.162735 39 H 8.220314 6.865144 5.070785 4.653168 3.404471 40 H 6.953870 6.157735 5.889768 4.632817 3.404746 41 H 4.484841 3.744489 4.035270 2.679132 2.147664 42 H 2.758844 4.154228 6.486015 6.219163 7.372832 43 H 3.082748 4.119794 6.095445 6.159428 7.451201 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913056 13.228270 13.598818 12.713569 11.341180 33 H 11.051022 12.175632 12.169932 11.034663 9.786566 34 H 6.961545 8.220317 8.621834 7.868410 6.543157 35 H 8.143676 8.961595 8.749799 7.670158 6.702827 36 H 6.254989 7.325197 7.327623 6.258540 4.970882 37 H 2.922599 4.252580 5.282390 5.303579 4.304199 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735867 9.783588 8.717136 7.449085 43 H 8.517901 9.746556 10.031500 9.150113 7.832263 31 32 33 34 35 31 C 0.000000 32 H 15.006333 0.000000 33 H 13.458683 4.166948 0.000000 34 H 10.008299 5.504262 6.080757 0.000000 35 H 9.851773 7.882530 6.997007 4.191179 0.000000 36 H 8.645745 6.865469 4.864487 3.963295 5.177166 37 H 6.622020 9.745327 9.771020 5.005282 7.556367 38 H 4.582951 11.781795 11.257483 6.905985 8.587825 39 H 2.675669 14.045802 13.147907 9.025632 9.915800 40 H 2.676301 13.175511 11.220897 8.449592 7.757491 41 H 4.595917 10.706314 8.914786 6.106111 5.944921 42 H 11.092412 5.195673 2.573301 4.785173 6.271876 43 H 11.396412 4.810908 3.530612 4.754019 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591389 2.279761 0.000000 39 H 8.313973 4.705978 2.453819 0.000000 40 H 6.590333 6.321172 4.956552 4.303159 0.000000 41 H 4.194402 4.776263 4.296245 4.955347 2.475364 42 H 2.491822 7.491429 8.824373 10.690017 8.997312 43 H 3.227434 6.971393 8.518684 10.596884 9.608768 41 42 43 41 H 0.000000 42 H 6.657344 0.000000 43 H 7.234736 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258416 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8525314931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8183840930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000024 -0.000022 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2860 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1165 258. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001341 -0.000000250 -0.000000109 2 9 -0.000000261 -0.000001684 0.000000018 3 9 -0.000001225 0.000001124 0.000000113 4 8 0.000001067 0.000000572 -0.000000056 5 1 0.000001201 0.000000793 -0.000000142 6 7 0.000000013 0.000001988 0.000000033 7 7 0.000000867 0.000001442 -0.000000080 8 7 0.000000275 0.000001774 -0.000000054 9 7 0.000000031 -0.000000139 0.000000004 10 7 -0.000001007 -0.000001964 0.000000064 11 6 0.000000679 0.000001649 -0.000000122 12 6 -0.000000153 0.000002119 0.000000037 13 6 0.000000234 0.000001644 -0.000000012 14 6 0.000000520 0.000001104 -0.000000028 15 6 -0.000000360 0.000000127 -0.000000040 16 6 0.000000028 -0.000000499 -0.000000016 17 6 -0.000000440 -0.000000921 0.000000077 18 6 -0.000001282 -0.000000942 0.000000119 19 6 -0.000001543 -0.000000068 0.000000132 20 6 -0.000000947 0.000000429 0.000000125 21 6 -0.000000036 0.000000534 0.000000032 22 6 0.000000428 0.000000060 -0.000000056 23 6 0.000001160 -0.000000720 -0.000000103 24 6 0.000000535 -0.000000571 -0.000000054 25 6 0.000000174 -0.000000884 -0.000000004 26 6 0.000000614 -0.000001218 -0.000000052 27 6 0.000000328 -0.000001564 -0.000000056 28 6 -0.000000431 -0.000001447 0.000000017 29 6 -0.000000881 -0.000001073 0.000000038 30 6 -0.000000572 -0.000000790 0.000000068 31 6 -0.000000784 -0.000001685 0.000000165 32 1 0.000001052 0.000001447 -0.000000095 33 1 -0.000000693 0.000002374 0.000000047 34 1 0.000000605 -0.000000615 -0.000000048 35 1 -0.000001637 -0.000001345 0.000000139 36 1 -0.000000413 0.000000925 0.000000011 37 1 0.000001650 -0.000001066 -0.000000147 38 1 0.000001252 -0.000001284 -0.000000100 39 1 0.000000702 -0.000001783 -0.000000045 40 1 -0.000001516 -0.000001012 0.000000137 41 1 -0.000000959 -0.000000532 0.000000093 42 1 -0.000000295 0.000001907 0.000000022 43 1 0.000000681 0.000002042 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000018 Search for a local minimum. Step number 244 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -2.27D-11 DEPred=-2.72D-11 R= 8.36D-01 Trust test= 8.36D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.27026890D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59884 0.00000 0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 0.00000 0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 0.00000 0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 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2.58417 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 -0.00000 -0.00000 2.64677 R38 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 0.00000 0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86623 -0.00000 0.00000 -0.00000 -0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 -0.00000 0.00000 -0.00000 -0.00000 2.27724 A8 1.94935 0.00000 0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 -0.00000 0.00000 -0.00000 -0.00000 1.89021 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 0.00000 0.00000 2.00830 A24 2.11406 0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.175018D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726255 5.241559 7.313085 2 9 0 -1.081850 8.017212 3.886846 3 9 0 3.941674 9.708345 4.064335 4 8 0 3.113904 5.632916 4.849577 5 1 0 3.282478 5.418423 3.910383 6 7 0 5.207436 7.486106 0.927561 7 7 0 4.350363 6.048697 2.434526 8 7 0 4.957704 7.084137 3.062215 9 7 0 2.066877 7.504837 8.473768 10 7 0 -0.539493 9.410688 15.374378 11 6 0 4.524227 6.338767 1.157621 12 6 0 5.457647 7.928343 2.149259 13 6 0 4.960711 7.154511 4.513447 14 6 0 3.562373 6.916840 5.053811 15 6 0 2.450012 8.030575 4.955222 16 6 0 1.092102 7.559627 4.616750 17 6 0 0.152604 8.435592 4.211266 18 6 0 0.395075 9.854211 4.354249 19 6 0 1.684752 10.264452 4.333351 20 6 0 2.693072 9.394719 4.472194 21 6 0 3.118960 7.538269 6.306811 22 6 0 2.337684 6.872028 7.368986 23 6 0 1.066156 5.465773 8.879135 24 6 0 1.345601 6.720378 9.345926 25 6 0 0.942362 7.281871 10.649958 26 6 0 0.409135 6.470519 11.659456 27 6 0 0.024268 7.012882 12.874900 28 6 0 0.175028 8.386307 13.099512 29 6 0 0.713272 9.206752 12.102098 30 6 0 1.092530 8.653109 10.889370 31 6 0 -0.220043 8.952811 14.357625 32 1 0 4.145240 5.699399 0.373723 33 1 0 5.983068 8.833399 2.414284 34 1 0 0.855989 6.507991 4.712371 35 1 0 -0.443557 10.491741 4.629362 36 1 0 3.764677 8.310625 6.711807 37 1 0 0.507936 4.673841 9.356464 38 1 0 0.300723 5.402566 11.506659 39 1 0 -0.386297 6.377456 13.651145 40 1 0 0.830687 10.269925 12.278258 41 1 0 1.509724 9.282273 10.112414 42 1 0 5.360184 8.120790 4.807208 43 1 0 5.603750 6.364733 4.909682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227697 0.000000 3 F 5.951020 5.303511 0.000000 4 O 2.854400 4.920983 4.232131 0.000000 5 H 3.745863 5.079529 4.343002 0.978013 0.000000 6 N 7.611276 6.970980 4.047203 4.816576 4.108285 7 N 5.598013 5.957619 4.026950 2.744845 1.927635 8 N 5.648651 6.166593 2.987145 2.949628 2.510055 9 N 2.566249 5.587206 5.273843 4.211308 5.162876 10 N 9.354127 11.584443 12.169081 11.763941 12.726697 11 C 6.849982 6.457085 4.488030 4.014695 3.157004 12 C 6.914275 6.766988 3.022267 4.248981 3.759337 13 C 4.686050 6.135913 2.786074 2.416388 2.488806 14 C 3.358901 4.913394 2.985872 1.375245 1.905524 15 C 3.723165 3.689940 2.415294 2.490117 2.933943 16 C 3.611898 2.338421 3.611401 2.802518 3.143478 17 C 4.722235 1.343193 3.999818 4.126953 4.357746 18 C 5.639442 2.402986 3.561416 5.045465 5.311339 19 C 5.840376 3.592150 2.339940 4.874432 5.120119 20 C 5.123879 4.060813 1.350450 3.804035 4.058813 21 C 2.868290 4.871594 3.227195 2.398734 3.203646 22 C 1.742240 5.012979 4.640926 2.912960 3.868789 23 C 1.714210 6.003892 7.032092 4.523112 5.440847 24 C 2.542488 6.113580 6.600208 4.952436 5.915378 25 C 3.988996 7.097736 7.632436 6.409295 7.373632 26 C 4.704900 8.064041 8.980435 7.375080 8.331334 27 C 6.080142 9.111383 10.011875 8.709533 9.670615 28 C 6.765980 9.305331 9.877744 9.180391 10.144193 29 C 6.299487 8.492811 8.676394 8.434121 9.383839 30 C 4.982980 7.359867 7.470759 7.048873 7.997832 31 C 8.196768 10.547762 11.128456 10.608481 11.571707 32 H 7.363142 6.710944 5.452862 4.593620 3.651202 33 H 7.417548 7.262759 2.766855 4.940227 4.603646 34 H 3.020749 2.591228 4.492624 2.425441 2.778163 35 H 6.282902 2.661211 4.490347 6.025961 6.335521 36 H 3.733077 5.617412 2.999009 3.325888 4.055283 37 H 2.445814 6.604716 8.071148 5.293668 6.157295 38 H 4.432169 8.173703 9.337261 7.230752 8.160546 39 H 6.776735 9.925428 11.033271 9.501228 10.452850 40 H 7.123163 8.896534 8.801259 9.049875 9.978461 41 H 4.920416 6.861074 6.532624 6.602170 7.519121 42 H 5.270183 6.508271 2.254853 3.352176 3.524761 43 H 4.698173 6.962337 3.828427 2.595863 2.698593 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354619 0.000000 9 N 8.173659 6.618693 6.149698 0.000000 10 N 15.666580 14.235640 13.682887 7.618651 0.000000 11 C 1.355024 1.320930 2.090683 7.805402 15.401108 12 C 1.323149 2.200119 1.340192 7.188609 14.596808 13 C 3.609627 2.432542 1.452941 4.917433 12.381535 14 C 4.478418 2.869713 2.437497 3.778672 11.382385 15 C 4.911403 3.727342 3.281423 3.578179 10.927062 16 C 5.527341 4.202532 4.193513 3.978665 11.036987 17 C 6.102096 5.145411 5.122084 4.764418 11.226971 18 C 6.364663 5.814772 5.491835 5.028411 11.068576 19 C 5.632754 5.337003 4.737342 4.990446 11.295152 20 C 4.746499 4.253771 3.529219 4.469494 11.371339 21 C 5.770683 4.327790 3.756943 2.409087 9.955451 22 C 7.078454 5.392368 5.045570 1.301664 8.877458 23 C 9.190183 7.256638 7.183301 2.307281 7.767152 24 C 9.293491 7.566187 7.257041 1.377053 6.865390 25 C 10.618737 8.979338 8.586963 2.459685 5.389610 26 C 11.799520 10.040445 9.745695 3.737182 4.831680 27 C 13.031810 11.342229 10.983290 4.876908 3.509229 28 C 13.201965 11.689301 11.194506 5.074799 2.595171 29 C 12.166693 10.801096 10.209809 4.230075 3.509819 30 C 10.841217 9.427662 8.869363 2.846579 4.832466 31 C 14.559374 13.095143 12.565322 6.476604 1.159951 32 H 2.151121 2.100237 3.131387 8.555112 16.147447 33 H 2.151080 3.228111 2.128638 7.336142 14.520368 34 H 5.849495 4.196449 4.458591 4.075299 11.137837 35 H 7.393978 6.894898 6.575815 5.477530 10.799687 36 H 6.018212 4.873856 4.030770 2.576107 9.735305 37 H 10.051893 8.035403 8.076357 3.350222 7.729820 38 H 11.846277 9.955936 9.788963 4.091120 5.632962 39 H 13.943046 12.180170 11.882053 5.839030 3.491919 40 H 12.479740 11.274127 10.588531 4.862923 3.493084 41 H 10.062843 8.802000 8.150195 2.480899 5.648367 42 H 3.934185 3.308009 2.069213 4.966783 12.171077 43 H 4.155939 2.792356 2.085199 5.148982 12.511081 11 12 13 14 15 11 C 0.000000 12 C 2.093172 0.000000 13 C 3.481024 2.536759 0.000000 14 C 4.054581 3.612703 1.517837 0.000000 15 C 4.646111 4.114577 2.695600 1.577172 0.000000 16 C 5.023500 5.028166 3.891135 2.589679 1.476576 17 C 5.729966 5.714251 4.985015 3.826620 2.448590 18 C 6.294972 5.848126 5.306482 4.375993 2.812398 19 C 5.793002 4.945947 4.520627 3.905256 2.441834 20 C 4.866042 3.897327 3.187855 2.689581 1.467407 21 C 5.470625 4.786110 2.599129 1.467242 1.586395 22 C 6.606541 6.172157 3.887694 2.619524 2.679759 23 C 8.505419 8.404801 6.089222 4.792682 4.887777 24 C 8.791907 8.376164 6.050648 4.834762 4.713239 25 C 10.189390 9.647156 7.336220 6.189877 5.938316 26 C 11.280065 10.865384 8.500008 7.333257 7.179534 27 C 12.569753 12.058153 9.710943 8.584687 8.345133 28 C 12.873100 12.166505 9.906593 8.852499 8.463543 29 C 11.938605 11.099659 8.935326 7.939737 7.448322 30 C 10.575427 9.796381 7.606642 6.570274 6.119185 31 C 14.268196 13.502959 11.268626 10.247576 9.817581 32 H 1.080240 3.137377 4.463145 4.870844 5.412792 33 H 3.151287 1.079551 2.875824 4.062026 4.425310 34 H 5.110857 5.455475 4.160085 2.758307 2.217691 35 H 7.347044 6.895370 6.352689 5.385866 3.812646 36 H 5.942568 4.881509 2.756788 2.175434 2.211869 37 H 9.280280 9.329268 7.031056 5.733538 5.866026 38 H 11.216819 10.978814 8.584277 7.387194 7.378835 39 H 13.423966 12.994241 10.615640 9.476132 9.294973 40 H 12.359806 11.379297 9.330337 8.420091 7.827118 41 H 9.896453 8.990610 6.912678 5.949631 5.389575 42 H 4.146555 2.666689 1.086079 2.177712 2.915329 43 H 3.904358 3.175872 1.092818 2.119626 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783456 2.388956 1.353514 0.000000 20 C 2.439584 2.728001 2.346451 1.338813 0.000000 21 C 2.639113 3.741092 4.073774 3.658356 2.644543 22 C 3.098236 4.146143 4.664309 4.598906 3.857677 23 C 4.748981 5.607442 6.339032 6.638835 6.124100 24 C 4.809751 5.543459 5.970029 6.148284 5.720231 25 C 6.041454 6.588744 6.822932 7.024703 6.759725 26 C 7.159071 7.707324 8.050814 8.348229 8.088513 27 C 8.344833 8.780611 8.989557 9.289132 9.132422 28 C 8.572145 8.888411 8.870332 9.091330 9.043675 29 C 7.673784 7.948224 7.781363 7.900376 7.884819 30 C 6.367217 6.747432 6.681084 6.777060 6.655213 31 C 9.927100 10.166365 10.062724 10.287600 10.315196 32 H 5.548458 6.176944 6.868100 6.524750 5.706282 33 H 5.513157 6.114058 6.002598 4.919984 3.920987 34 H 1.082050 2.112227 3.396746 3.865425 3.430126 35 H 3.309940 2.181275 1.088777 2.160784 3.326651 36 H 3.477919 4.394928 4.392602 3.714913 2.709144 37 H 5.579776 6.383580 7.202161 7.607332 7.135658 38 H 7.262921 7.902148 8.425141 8.775523 8.434709 39 H 9.230572 9.676654 9.956436 10.306273 10.140982 40 H 8.130975 8.300659 7.946854 7.990683 8.072738 41 H 5.774447 6.114098 5.892878 5.864544 5.764117 42 H 4.309026 5.251013 5.278468 4.281194 2.974662 43 H 4.676382 5.872925 6.294065 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477323 0.000000 23 C 3.889228 2.423817 0.000000 24 C 3.612474 2.217097 1.367485 0.000000 25 C 4.864797 3.588827 2.539558 1.475933 0.000000 26 C 6.093772 4.721085 3.028428 2.508350 1.400610 27 C 7.279625 5.973845 4.409673 3.779569 2.421904 28 C 7.451623 6.309442 5.209147 4.270242 2.794439 29 C 6.492806 5.521957 4.950448 3.765419 2.422056 30 C 5.133141 4.137120 3.768401 2.486305 1.400057 31 C 8.829806 7.727400 6.620241 5.705447 4.229659 32 H 6.295731 7.319564 9.048612 9.454142 10.879507 33 H 5.003223 6.456381 8.792680 8.603407 9.779687 34 H 2.953769 3.063584 4.300268 4.664189 5.988430 35 H 4.922231 5.323830 6.752788 6.298432 6.962156 36 H 1.085130 2.130201 4.480236 3.914000 4.953063 37 H 4.931813 3.482826 1.080097 2.211358 2.943412 38 H 6.288251 4.840337 2.737474 2.738095 2.162735 39 H 8.220313 6.865144 5.070785 4.653168 3.404471 40 H 6.953871 6.157735 5.889767 4.632817 3.404746 41 H 4.484842 3.744489 4.035270 2.679132 2.147664 42 H 2.758844 4.154228 6.486014 6.219163 7.372833 43 H 3.082748 4.119795 6.095444 6.159430 7.451205 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413247 2.788164 2.407846 1.386026 0.000000 31 C 3.719913 2.453871 1.435220 2.454173 3.720412 32 H 11.913055 13.228268 13.598815 12.713564 11.341176 33 H 11.051024 12.175634 12.169934 11.034667 9.786569 34 H 6.961542 8.220313 8.621827 7.868402 6.543149 35 H 8.143680 8.961596 8.749796 7.670152 6.702822 36 H 6.254989 7.325197 7.327625 6.258543 4.970885 37 H 2.922599 4.252580 5.282389 5.303579 4.304198 38 H 1.084262 2.131110 3.384625 3.872541 3.402063 39 H 2.146671 1.083921 2.157514 3.407860 3.872070 40 H 3.872481 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613337 9.735867 9.783590 8.717140 7.449089 43 H 8.517903 9.746559 10.031505 9.150120 7.832269 31 32 33 34 35 31 C 0.000000 32 H 15.006329 0.000000 33 H 13.458686 4.166948 0.000000 34 H 10.008292 5.504259 6.080762 0.000000 35 H 9.851769 7.882517 6.997012 4.191178 0.000000 36 H 8.645747 6.865467 4.864488 3.963294 5.177169 37 H 6.622020 9.745327 9.771021 5.005282 7.556374 38 H 4.582951 11.781795 11.257483 6.905985 8.587832 39 H 2.675669 14.045801 13.147908 9.025629 9.915804 40 H 2.676301 13.175505 11.220901 8.449582 7.757481 41 H 4.595917 10.706309 8.914791 6.106101 5.944912 42 H 11.092414 5.195673 2.573301 4.785174 6.271877 43 H 11.396418 4.810910 3.530610 4.754019 7.326712 36 37 38 39 40 36 H 0.000000 37 H 5.552187 0.000000 38 H 6.591388 2.279762 0.000000 39 H 8.313972 4.705979 2.453819 0.000000 40 H 6.590337 6.321171 4.956552 4.303159 0.000000 41 H 4.194406 4.776262 4.296245 4.955347 2.475364 42 H 2.491822 7.491428 8.824371 10.690017 8.997317 43 H 3.227435 6.971392 8.518683 10.596886 9.608776 41 42 43 41 H 0.000000 42 H 6.657349 0.000000 43 H 7.234743 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258418 0.0643663 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8526793494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8185319440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000003 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3332 362. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2651 636. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 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 0.000001295 -0.000000244 -0.000000131 2 9 -0.000000236 -0.000001668 0.000000026 3 9 -0.000001249 0.000001116 0.000000115 4 8 0.000001055 0.000000559 -0.000000065 5 1 0.000001213 0.000000803 -0.000000121 6 7 0.000000009 0.000002023 0.000000027 7 7 0.000000977 0.000001382 -0.000000087 8 7 0.000000238 0.000001808 -0.000000060 9 7 0.000000117 -0.000000167 0.000000060 10 7 -0.000000976 -0.000001982 0.000000066 11 6 0.000000724 0.000001610 -0.000000082 12 6 -0.000000241 0.000002141 0.000000032 13 6 0.000000221 0.000001657 -0.000000038 14 6 0.000000514 0.000001069 -0.000000071 15 6 -0.000000323 0.000000146 0.000000046 16 6 -0.000000009 -0.000000485 -0.000000026 17 6 -0.000000492 -0.000001006 0.000000042 18 6 -0.000001307 -0.000000843 0.000000109 19 6 -0.000001468 -0.000000208 0.000000154 20 6 -0.000000930 0.000000525 0.000000064 21 6 -0.000000070 0.000000564 0.000000050 22 6 0.000000428 0.000000065 -0.000000075 23 6 0.000001162 -0.000000694 -0.000000097 24 6 0.000000484 -0.000000583 -0.000000052 25 6 0.000000178 -0.000000874 -0.000000023 26 6 0.000000616 -0.000001210 -0.000000066 27 6 0.000000305 -0.000001585 -0.000000064 28 6 -0.000000413 -0.000001460 -0.000000004 29 6 -0.000000836 -0.000001059 0.000000041 30 6 -0.000000582 -0.000000827 0.000000049 31 6 -0.000000821 -0.000001646 0.000000209 32 1 0.000001078 0.000001430 -0.000000101 33 1 -0.000000722 0.000002388 0.000000048 34 1 0.000000608 -0.000000634 -0.000000064 35 1 -0.000001642 -0.000001342 0.000000171 36 1 -0.000000408 0.000000936 0.000000018 37 1 0.000001646 -0.000001057 -0.000000155 38 1 0.000001195 -0.000001275 -0.000000121 39 1 0.000000655 -0.000001771 -0.000000060 40 1 -0.000001461 -0.000001020 0.000000167 41 1 -0.000000919 -0.000000538 0.000000110 42 1 -0.000000298 0.000001916 0.000000025 43 1 0.000000685 0.000002040 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000065 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 Trust test= 0.00D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.24595578D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90938831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23939 0.00000 0.00000 -0.00000 -0.00000 3.23939 R3 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59884 0.00000 0.00000 0.00000 0.00000 2.59884 R7 2.56062 -0.00000 0.00000 -0.00000 -0.00000 2.56062 R8 2.50039 -0.00000 0.00000 0.00000 0.00000 2.50039 R9 2.55986 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49620 -0.00000 0.00000 0.00000 0.00000 2.49620 R11 2.53260 -0.00000 0.00000 -0.00000 -0.00000 2.53260 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45979 -0.00000 0.00000 0.00000 0.00000 2.45979 R14 2.60225 -0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19199 -0.00000 0.00000 -0.00000 -0.00000 2.19199 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 -0.00000 0.00000 -0.00001 -0.00001 2.98042 R22 2.77268 -0.00000 0.00000 0.00000 0.00000 2.77269 R23 2.79032 0.00000 0.00000 0.00000 0.00000 2.79032 R24 2.77300 0.00000 0.00000 0.00000 0.00000 2.77300 R25 2.99785 0.00000 0.00000 0.00000 0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 0.00000 0.00000 0.00000 2.73307 R29 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R30 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R31 2.52999 -0.00000 0.00000 -0.00000 -0.00000 2.52999 R32 2.79174 -0.00000 0.00000 -0.00000 -0.00000 2.79173 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58417 -0.00000 0.00000 0.00000 0.00000 2.58417 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64677 -0.00000 0.00000 0.00000 0.00000 2.64677 R38 2.64572 -0.00000 0.00000 0.00000 0.00000 2.64572 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R41 2.64526 0.00000 0.00000 0.00000 0.00000 2.64526 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64404 0.00000 0.00000 -0.00000 -0.00000 2.64404 R44 2.71217 0.00000 0.00000 0.00000 0.00000 2.71217 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 -0.00000 0.00000 0.00000 0.00000 1.55422 A2 1.86623 -0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 -0.00000 1.79370 A5 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A6 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A7 2.27724 -0.00000 0.00000 0.00000 0.00000 2.27724 A8 1.94935 0.00000 0.00000 0.00000 0.00000 1.94936 A9 2.00031 -0.00000 0.00000 -0.00000 -0.00000 2.00031 A10 2.15897 0.00000 0.00000 -0.00000 -0.00000 2.15897 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A13 2.21294 -0.00000 0.00000 -0.00000 -0.00000 2.21294 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92421 0.00000 0.00000 -0.00000 -0.00000 1.92421 A16 1.89021 0.00000 0.00000 0.00000 0.00000 1.89021 A17 1.90537 -0.00000 0.00000 -0.00000 -0.00000 1.90537 A18 1.96262 -0.00000 0.00000 -0.00000 -0.00000 1.96262 A19 1.87533 0.00000 0.00000 0.00000 0.00000 1.87533 A20 1.90549 0.00000 0.00000 0.00000 0.00000 1.90549 A21 1.97550 0.00000 0.00000 -0.00000 -0.00000 1.97550 A22 2.00423 -0.00000 0.00000 -0.00000 -0.00000 2.00423 A23 2.00830 -0.00000 0.00000 -0.00001 -0.00001 2.00830 A24 2.11406 -0.00000 0.00000 0.00000 0.00000 2.11406 A25 2.11311 -0.00000 0.00000 0.00000 0.00000 2.11312 A26 2.02385 0.00000 0.00000 0.00001 0.00001 2.02385 A27 2.16545 -0.00000 0.00000 -0.00000 -0.00000 2.16545 A28 1.95344 0.00000 0.00000 -0.00000 -0.00000 1.95344 A29 2.07614 0.00000 0.00000 0.00001 0.00001 2.07615 A30 2.09335 -0.00000 0.00000 -0.00001 -0.00001 2.09334 A31 2.09788 0.00000 0.00000 -0.00000 -0.00000 2.09788 A32 2.08334 -0.00000 0.00000 0.00000 0.00000 2.08334 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10733 0.00000 0.00000 -0.00000 -0.00000 2.10733 A35 2.07543 0.00000 0.00000 0.00000 0.00000 2.07543 A36 2.08424 -0.00000 0.00000 0.00000 0.00000 2.08424 A37 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 A38 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 A39 2.16560 0.00000 0.00000 0.00000 0.00000 2.16561 A40 2.11662 0.00000 0.00000 0.00000 0.00000 2.11662 A41 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 A42 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A43 2.10982 -0.00000 0.00000 -0.00000 -0.00000 2.10982 A44 2.19299 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02679 -0.00000 0.00000 -0.00000 -0.00000 2.02679 A46 2.12883 -0.00000 0.00000 0.00001 0.00001 2.12884 A47 1.92626 0.00000 0.00000 -0.00000 -0.00000 1.92626 A48 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94694 A49 1.99236 -0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19515 0.00000 0.00000 0.00000 0.00000 2.19515 A51 2.09557 -0.00000 0.00000 -0.00000 -0.00000 2.09557 A52 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A53 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A54 2.24906 0.00000 0.00000 0.00000 0.00000 2.24906 A55 1.99707 -0.00000 0.00000 -0.00000 -0.00000 1.99707 A56 2.07827 -0.00000 0.00000 -0.00000 -0.00000 2.07827 A57 2.20780 0.00000 0.00000 0.00000 0.00000 2.20781 A58 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A59 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10257 0.00000 0.00000 0.00000 0.00000 2.10258 A63 2.07307 -0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08855 -0.00000 0.00000 0.00000 0.00000 2.08855 A65 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A66 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A67 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A68 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A69 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A70 2.08836 -0.00000 0.00000 0.00000 0.00000 2.08836 A71 2.09545 -0.00000 0.00000 0.00000 0.00000 2.09545 A72 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A73 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A74 2.08001 0.00000 0.00000 0.00000 0.00000 2.08001 A75 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A76 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A77 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D1 0.00652 0.00000 0.00000 0.00000 0.00000 0.00653 D2 3.13215 0.00000 0.00000 0.00001 0.00001 3.13217 D3 -0.00754 -0.00000 0.00000 -0.00000 -0.00000 -0.00754 D4 3.12301 -0.00000 0.00000 0.00001 0.00001 3.12302 D5 -0.84911 -0.00000 0.00000 0.00000 0.00000 -0.84911 D6 1.67942 -0.00000 0.00000 0.00000 0.00000 1.67943 D7 2.90148 -0.00000 0.00000 0.00000 0.00000 2.90149 D8 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13451 0.00000 0.00000 0.00000 0.00000 3.13451 D10 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D11 -3.13260 -0.00000 0.00000 -0.00000 -0.00000 -3.13260 D12 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D13 3.11783 0.00000 0.00000 -0.00001 -0.00001 3.11783 D14 0.00550 -0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13692 -0.00000 0.00000 -0.00000 -0.00000 -3.13692 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D17 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D18 -3.11959 -0.00000 0.00000 0.00001 0.00001 -3.11958 D19 0.02009 -0.00000 0.00000 0.00001 0.00001 0.02010 D20 -0.84155 -0.00000 0.00000 -0.00002 -0.00002 -0.84158 D21 -2.99558 -0.00000 0.00000 -0.00002 -0.00002 -2.99560 D22 1.21470 -0.00000 0.00000 -0.00002 -0.00002 1.21468 D23 2.27153 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0.00000 0.00000 -0.00001 -0.00001 2.44285 D42 -0.10806 0.00000 0.00000 -0.00002 -0.00002 -0.10808 D43 0.08108 -0.00000 0.00000 0.00001 0.00001 0.08109 D44 2.67796 -0.00000 0.00000 0.00000 0.00000 2.67797 D45 -2.39948 -0.00000 0.00000 0.00001 0.00001 -2.39947 D46 0.19740 -0.00000 0.00000 0.00001 0.00001 0.19741 D47 -2.87576 0.00000 0.00000 -0.00001 -0.00001 -2.87577 D48 0.28219 0.00000 0.00000 -0.00001 -0.00001 0.28218 D49 -0.25463 -0.00000 0.00000 -0.00001 -0.00001 -0.25464 D50 2.90332 -0.00000 0.00000 -0.00001 -0.00001 2.90331 D51 2.30892 -0.00000 0.00000 -0.00002 -0.00002 2.30891 D52 -0.81632 -0.00000 0.00000 -0.00002 -0.00002 -0.81633 D53 0.02164 0.00000 0.00000 0.00002 0.00002 0.02166 D54 3.06573 0.00000 0.00000 0.00001 0.00001 3.06574 D55 -2.54979 0.00000 0.00000 0.00001 0.00001 -2.54978 D56 0.49430 0.00000 0.00000 0.00001 0.00001 0.49431 D57 1.17623 -0.00000 0.00000 0.00001 0.00001 1.17624 D58 -2.06287 -0.00000 0.00000 0.00001 0.00001 -2.06286 D59 -0.23587 -0.00000 0.00000 0.00000 0.00000 -0.23587 D60 -2.57319 -0.00000 0.00000 0.00000 0.00000 -2.57319 D61 2.28093 -0.00000 0.00000 -0.00000 -0.00000 2.28092 D62 -0.05639 -0.00000 0.00000 -0.00000 -0.00000 -0.05640 D63 3.12898 0.00000 0.00000 -0.00000 -0.00000 3.12898 D64 -0.20703 0.00000 0.00000 0.00000 0.00000 -0.20703 D65 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D66 2.91803 0.00000 0.00000 0.00000 0.00000 2.91804 D67 -2.84899 0.00000 0.00000 0.00000 0.00000 -2.84899 D68 0.46128 0.00000 0.00000 0.00001 0.00001 0.46128 D69 0.48345 0.00000 0.00000 0.00000 0.00000 0.48346 D70 -2.48946 0.00000 0.00000 0.00000 0.00000 -2.48946 D71 -0.25036 -0.00000 0.00000 -0.00000 -0.00000 -0.25036 D72 2.71138 -0.00000 0.00000 -0.00000 -0.00000 2.71138 D73 2.79354 -0.00000 0.00000 -0.00001 -0.00001 2.79354 D74 -0.24760 -0.00000 0.00000 -0.00000 -0.00000 -0.24761 D75 -0.05202 -0.00000 0.00000 -0.00008 -0.00008 -0.05210 D76 3.07275 -0.00000 0.00000 -0.00007 -0.00007 3.07267 D77 1.28438 -0.00000 0.00000 -0.00008 -0.00008 1.28430 D78 -1.87404 -0.00000 0.00000 -0.00007 -0.00007 -1.87411 D79 -2.66978 -0.00000 0.00000 -0.00008 -0.00008 -2.66986 D80 0.45499 -0.00000 0.00000 -0.00007 -0.00007 0.45492 D81 0.00738 0.00000 0.00000 0.00000 0.00000 0.00738 D82 3.13885 0.00000 0.00000 0.00001 0.00001 3.13885 D83 -3.12199 -0.00000 0.00000 -0.00001 -0.00001 -3.12200 D84 0.00948 -0.00000 0.00000 -0.00001 -0.00001 0.00947 D85 -2.95248 -0.00000 0.00000 -0.00009 -0.00009 -2.95257 D86 0.18971 -0.00000 0.00000 -0.00009 -0.00009 0.18962 D87 0.19966 -0.00000 0.00000 -0.00009 -0.00009 0.19957 D88 -2.94133 -0.00000 0.00000 -0.00009 -0.00009 -2.94142 D89 -3.13201 -0.00000 0.00000 -0.00000 -0.00000 -3.13201 D90 0.02181 -0.00000 0.00000 -0.00001 -0.00001 0.02180 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00898 D92 -3.12038 -0.00000 0.00000 -0.00001 -0.00001 -3.12039 D93 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00700 0.00000 0.00000 0.00000 0.00000 -0.00700 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 -0.00000 0.00000 0.00001 0.00001 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D105 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000566 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-8.811005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726158 5.241606 7.313049 2 9 0 -1.081862 8.017108 3.886722 3 9 0 3.941611 9.708367 4.064311 4 8 0 3.113930 5.632927 4.849601 5 1 0 3.282532 5.418420 3.910415 6 7 0 5.207478 7.486108 0.927595 7 7 0 4.350452 6.048682 2.434571 8 7 0 4.957732 7.084162 3.062251 9 7 0 2.066853 7.504852 8.473771 10 7 0 -0.539340 9.410653 15.374459 11 6 0 4.524320 6.338740 1.157663 12 6 0 5.457650 7.928377 2.149289 13 6 0 4.960706 7.154564 4.513482 14 6 0 3.562363 6.916868 5.053819 15 6 0 2.449974 8.030567 4.955184 16 6 0 1.092084 7.559582 4.616681 17 6 0 0.152572 8.435522 4.211172 18 6 0 0.395004 9.854148 4.354155 19 6 0 1.684671 10.264420 4.333283 20 6 0 2.693011 9.394714 4.472151 21 6 0 3.118902 7.538304 6.306800 22 6 0 2.337631 6.872057 7.368972 23 6 0 1.066076 5.465811 8.879107 24 6 0 1.345563 6.720398 9.345920 25 6 0 0.942359 7.281879 10.649970 26 6 0 0.409021 6.470542 11.659422 27 6 0 0.024195 7.012894 12.874883 28 6 0 0.175104 8.386292 13.099560 29 6 0 0.713455 9.206721 12.102191 30 6 0 1.092673 8.653089 10.889444 31 6 0 -0.219925 8.952785 14.357691 32 1 0 4.145376 5.699340 0.373769 33 1 0 5.983024 8.833462 2.414307 34 1 0 0.855996 6.507939 4.712296 35 1 0 -0.443650 10.491657 4.629250 36 1 0 3.764587 8.310688 6.711796 37 1 0 0.507845 4.673881 9.356427 38 1 0 0.300487 5.402609 11.506575 39 1 0 -0.386457 6.377479 13.651091 40 1 0 0.830986 10.269873 12.278400 41 1 0 1.509949 9.282242 10.112524 42 1 0 5.360148 8.120858 4.807234 43 1 0 5.603757 6.364809 4.909746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227629 0.000000 3 F 5.951007 5.303507 0.000000 4 O 2.854404 4.920989 4.232133 0.000000 5 H 3.745861 5.079535 4.343008 0.978013 0.000000 6 N 7.611267 6.970954 4.047202 4.816570 4.108280 7 N 5.598021 5.957641 4.026972 2.744851 1.927641 8 N 5.648661 6.166591 2.987152 2.949628 2.510055 9 N 2.566248 5.587292 5.273853 4.211304 5.162876 10 N 9.354131 11.584662 12.169100 11.763938 12.726701 11 C 6.849977 6.457086 4.488044 4.014695 3.157003 12 C 6.914274 6.766961 3.022259 4.248975 3.759333 13 C 4.686073 6.135915 2.786076 2.416389 2.488806 14 C 3.358909 4.913397 2.985870 1.375246 1.905525 15 C 3.723136 3.689940 2.415295 2.490114 2.933941 16 C 3.611850 2.338421 3.611398 2.802519 3.143477 17 C 4.722172 1.343193 3.999815 4.126956 4.357752 18 C 5.639376 2.402987 3.561416 5.045466 5.311347 19 C 5.840324 3.592149 2.339940 4.874432 5.120126 20 C 5.123848 4.060812 1.350449 3.804036 4.058817 21 C 2.868291 4.871597 3.227193 2.398732 3.203645 22 C 1.742239 5.012997 4.640926 2.912957 3.868788 23 C 1.714210 6.003887 7.032087 4.523114 5.440847 24 C 2.542488 6.113648 6.600214 4.952435 5.915379 25 C 3.988997 7.097855 7.632448 6.409294 7.373634 26 C 4.704901 8.064085 8.980446 7.375079 8.331334 27 C 6.080143 9.111468 10.011888 8.709531 9.670615 28 C 6.765983 9.305516 9.877761 9.180389 10.144198 29 C 6.299490 8.493072 8.676413 8.434118 9.383846 30 C 4.982984 7.360108 7.470776 7.048870 7.997838 31 C 8.196772 10.547967 11.128475 10.608479 11.571712 32 H 7.363134 6.710955 5.452881 4.593622 3.651203 33 H 7.417547 7.262717 2.766828 4.940220 4.603640 34 H 3.020711 2.591228 4.492621 2.425441 2.778154 35 H 6.282824 2.661213 4.490347 6.025960 6.335526 36 H 3.733089 5.617410 2.999003 3.325887 4.055283 37 H 2.445812 6.604696 8.071140 5.293670 6.157295 38 H 4.432169 8.173656 9.337271 7.230755 8.160545 39 H 6.776735 9.925466 11.033283 9.501227 10.452849 40 H 7.123167 8.896864 8.801280 9.049870 9.978469 41 H 4.920421 6.861389 6.532644 6.602168 7.519130 42 H 5.270207 6.508272 2.254854 3.352177 3.524762 43 H 4.698215 6.962340 3.828429 2.595863 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186478 1.354619 0.000000 9 N 8.173655 6.618700 6.149692 0.000000 10 N 15.666578 14.235646 13.682866 7.618649 0.000000 11 C 1.355024 1.320930 2.090683 7.805408 15.401123 12 C 1.323149 2.200120 1.340192 7.188598 14.596785 13 C 3.609626 2.432542 1.452941 4.917416 12.381489 14 C 4.478410 2.869720 2.437496 3.778670 11.382378 15 C 4.911388 3.727355 3.281422 3.578213 10.927119 16 C 5.527316 4.202545 4.193509 3.978732 11.037110 17 C 6.102076 5.145435 5.122085 4.764490 11.227137 18 C 6.364655 5.814804 5.491842 5.028469 11.068730 19 C 5.632752 5.337035 4.737351 4.990482 11.295252 20 C 4.746493 4.253796 3.529226 4.469521 11.371397 21 C 5.770677 4.327799 3.756945 2.409085 9.955444 22 C 7.078447 5.392376 5.045569 1.301664 8.877457 23 C 9.190177 7.256646 7.183305 2.307280 7.767158 24 C 9.293487 7.566196 7.257038 1.377052 6.865392 25 C 10.618734 8.979346 8.586955 2.459684 5.389611 26 C 11.799519 10.040454 9.745699 3.737188 4.831681 27 C 13.031809 11.342237 10.983289 4.876912 3.509230 28 C 13.201963 11.689309 11.194492 5.074798 2.595171 29 C 12.166689 10.801103 10.209782 4.230068 3.509818 30 C 10.841213 9.427669 8.869339 2.846569 4.832466 31 C 14.559372 13.095150 12.565304 6.476603 1.159951 32 H 2.151121 2.100238 3.131387 8.555125 16.147480 33 H 2.151080 3.228111 2.128639 7.336123 14.520328 34 H 5.849459 4.196447 4.458578 4.075377 11.137972 35 H 7.393972 6.894930 6.575822 5.477588 10.799873 36 H 6.018209 4.873865 4.030774 2.576087 9.735268 37 H 10.051885 8.035410 8.076361 3.350222 7.729832 38 H 11.846280 9.955947 9.788982 4.091134 5.632961 39 H 13.943046 12.180179 11.882058 5.839037 3.491921 40 H 12.479735 11.274132 10.588493 4.862911 3.493084 41 H 10.062839 8.802007 8.150160 2.480881 5.648366 42 H 3.934185 3.308010 2.069213 4.966764 12.171022 43 H 4.155944 2.792347 2.085199 5.148948 12.510997 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054581 3.612694 1.517836 0.000000 15 C 4.646112 4.114560 2.695600 1.577170 0.000000 16 C 5.023495 5.028141 3.891135 2.589681 1.476576 17 C 5.729972 5.714228 4.985017 3.826622 2.448590 18 C 6.294990 5.848111 5.306484 4.375992 2.812398 19 C 5.793024 4.945937 4.520629 3.905253 2.441832 20 C 4.866056 3.897314 3.187856 2.689579 1.467408 21 C 5.470627 4.786104 2.599132 1.467242 1.586396 22 C 6.606542 6.172149 3.887693 2.619525 2.679765 23 C 8.505419 8.404796 6.089229 4.792686 4.887773 24 C 8.791912 8.376155 6.050638 4.834763 4.713262 25 C 10.189398 9.647144 7.336198 6.189875 5.938352 26 C 11.280070 10.865383 8.500010 7.333264 7.179552 27 C 12.569760 12.058147 9.710934 8.584690 8.345160 28 C 12.873113 12.166487 9.906557 8.852495 8.463594 29 C 11.938621 11.099630 8.935266 7.939725 7.448392 30 C 10.575442 9.796354 7.606586 6.570263 6.119252 31 C 14.268210 13.502938 11.268584 10.247570 9.817636 32 H 1.080240 3.137377 4.463145 4.870847 5.412797 33 H 3.151287 1.079551 2.875825 4.062013 4.425284 34 H 5.110836 5.455443 4.160083 2.758311 2.217691 35 H 7.347065 6.895357 6.352689 5.385863 3.812644 36 H 5.942572 4.881505 2.756793 2.175434 2.211868 37 H 9.280278 9.329263 7.031065 5.733543 5.866017 38 H 11.216821 10.978826 8.584308 7.387210 7.378834 39 H 13.423970 12.994242 10.615645 9.476139 9.294990 40 H 12.359826 11.379257 9.330256 8.420073 7.827202 41 H 9.896472 8.990573 6.912598 5.949613 5.389665 42 H 4.146555 2.666688 1.086079 2.177711 2.915331 43 H 3.904355 3.175880 1.092818 2.119627 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412442 1.446277 0.000000 19 C 2.783456 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639119 3.741092 4.073766 3.658346 2.644538 22 C 3.098255 4.146156 4.664309 4.598901 3.857677 23 C 4.748982 5.607432 6.339008 6.638812 6.124089 24 C 4.809801 5.543511 5.970064 6.148302 5.720246 25 C 6.041532 6.588837 6.823008 7.024750 6.759756 26 C 7.159105 7.707356 8.050832 8.348239 8.088526 27 C 8.344889 8.780675 8.989607 9.289163 9.132446 28 C 8.572254 8.888553 8.870459 9.091412 9.043725 29 C 7.673935 7.948429 7.781557 7.900501 7.884890 30 C 6.367364 6.747625 6.681264 6.777175 6.655279 31 C 9.927218 10.166522 10.062868 10.287693 10.315251 32 H 5.548459 6.176959 6.868129 6.524781 5.706302 33 H 5.513122 6.114020 6.002564 4.919954 3.920958 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477922 4.394923 4.392587 3.714895 2.709133 37 H 5.579767 6.383558 7.202126 7.607301 7.135641 38 H 7.262906 7.902111 8.425096 8.775494 8.434702 39 H 9.230603 9.676682 9.956451 10.306281 10.140995 40 H 8.131162 8.300919 7.947110 7.990850 8.072829 41 H 5.774639 6.114357 5.893130 5.864710 5.764208 42 H 4.309027 5.251014 5.278468 4.281193 2.974661 43 H 4.676384 5.872927 6.294067 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889227 2.423817 0.000000 24 C 3.612473 2.217098 1.367485 0.000000 25 C 4.864794 3.588827 2.539560 1.475933 0.000000 26 C 6.093778 4.721091 3.028425 2.508351 1.400610 27 C 7.279629 5.973850 4.409673 3.779570 2.421904 28 C 7.451619 6.309442 5.209152 4.270244 2.794441 29 C 6.492792 5.521952 4.950456 3.765420 2.422057 30 C 5.133126 4.137115 3.768409 2.486306 1.400057 31 C 8.829801 7.727400 6.620247 5.705449 4.229661 32 H 6.295736 7.319568 9.048613 9.454153 10.879524 33 H 5.003211 6.456369 8.792672 8.603392 9.779665 34 H 2.953783 3.063617 4.300288 4.664256 5.988523 35 H 4.922220 5.323825 6.752755 6.298465 6.962238 36 H 1.085130 2.130197 4.480237 3.913989 4.953043 37 H 4.931812 3.482826 1.080097 2.211360 2.943417 38 H 6.288269 4.840350 2.737464 2.738098 2.162736 39 H 8.220321 6.865150 5.070782 4.653169 3.404471 40 H 6.953850 6.157727 5.889777 4.632817 3.404746 41 H 4.484818 3.744479 4.035281 2.679132 2.147664 42 H 2.758849 4.154229 6.486022 6.219153 7.372809 43 H 3.082751 4.119791 6.095456 6.159409 7.451163 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788163 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435220 2.454173 3.720412 32 H 11.913062 13.228281 13.598842 12.713602 11.341210 33 H 11.051020 12.175622 12.169902 11.034617 9.786522 34 H 6.961590 8.220383 8.621949 7.868563 6.543305 35 H 8.143693 8.961649 8.749947 7.670385 6.703033 36 H 6.254994 7.325193 7.327594 6.258485 4.970826 37 H 2.922591 4.252579 5.282400 5.303595 4.304214 38 H 1.084262 2.131108 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407859 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613343 9.735859 9.783548 8.717066 7.449020 43 H 8.517898 9.746536 10.031437 9.150015 7.832171 31 32 33 34 35 31 C 0.000000 32 H 15.006360 0.000000 33 H 13.458649 4.166948 0.000000 34 H 10.008422 5.504241 6.080725 0.000000 35 H 9.851942 7.882549 6.996979 4.191180 0.000000 36 H 8.645712 6.865473 4.864480 3.963306 5.177150 37 H 6.622032 9.745325 9.771015 5.005290 7.556327 38 H 4.582951 11.781791 11.257500 6.905981 8.587768 39 H 2.675671 14.045806 13.147907 9.025673 9.915814 40 H 2.676301 13.175552 11.220833 8.449775 7.757795 41 H 4.595917 10.706353 8.914726 6.106297 5.945210 42 H 11.092365 5.195674 2.573301 4.785175 6.271877 43 H 11.396340 4.810905 3.530623 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552189 0.000000 38 H 6.591420 2.279732 0.000000 39 H 8.313981 4.705971 2.453816 0.000000 40 H 6.590258 6.321192 4.956551 4.303159 0.000000 41 H 4.194313 4.776284 4.296246 4.955347 2.475363 42 H 2.491828 7.491439 8.824410 10.690026 8.997216 43 H 3.227441 6.971409 8.518724 10.596884 9.608638 41 42 43 41 H 0.000000 42 H 6.657248 0.000000 43 H 7.234610 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258389 0.0643658 0.0619601 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8508399857 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8166926297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-128776.chk" B after Tr= 0.000007 -0.000029 0.000017 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3332 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2673 605. Error on total polarization charges = 0.00983 SCF Done: E(RwB97XD) = -1754.31452006 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001271 -0.000000315 -0.000000122 2 9 -0.000000181 -0.000001632 0.000000042 3 9 -0.000000878 0.000001347 0.000000032 4 8 0.000001313 0.000000963 -0.000000374 5 1 0.000001269 0.000000678 0.000000000 6 7 0.000000321 0.000002071 -0.000000108 7 7 0.000000336 0.000001694 -0.000000018 8 7 0.000000575 0.000001552 0.000000154 9 7 -0.000000020 -0.000000067 -0.000000215 10 7 -0.000001074 -0.000001909 0.000000215 11 6 0.000000908 0.000001553 0.000000049 12 6 -0.000000524 0.000002151 -0.000000298 13 6 0.000000409 0.000001869 -0.000000027 14 6 -0.000000310 -0.000000019 0.000000127 15 6 0.000000084 0.000000760 0.000000135 16 6 0.000000032 -0.000000438 0.000000039 17 6 -0.000000484 -0.000001191 0.000000004 18 6 -0.000001156 -0.000000701 0.000000205 19 6 -0.000001708 -0.000000029 0.000000088 20 6 -0.000001516 -0.000000000 0.000000083 21 6 0.000000501 0.000000721 -0.000000302 22 6 0.000000257 0.000000156 0.000000160 23 6 0.000001325 -0.000000868 -0.000000109 24 6 0.000000443 -0.000000585 -0.000000059 25 6 0.000000153 -0.000000934 0.000000025 26 6 0.000000649 -0.000001314 -0.000000059 27 6 0.000000328 -0.000001374 0.000000090 28 6 -0.000000477 -0.000001411 0.000000123 29 6 -0.000000950 -0.000001057 0.000000170 30 6 -0.000000617 -0.000000731 0.000000105 31 6 -0.000000615 -0.000001872 -0.000000279 32 1 0.000001021 0.000001492 -0.000000065 33 1 -0.000000734 0.000002345 0.000000113 34 1 0.000000622 -0.000000569 -0.000000029 35 1 -0.000001618 -0.000001428 0.000000109 36 1 -0.000000400 0.000000801 0.000000147 37 1 0.000001624 -0.000001022 -0.000000110 38 1 0.000001279 -0.000001265 -0.000000108 39 1 0.000000718 -0.000001775 -0.000000083 40 1 -0.000001530 -0.000001068 0.000000114 41 1 -0.000000967 -0.000000528 0.000000063 42 1 -0.000000322 0.000001893 0.000000027 43 1 0.000000643 0.000002058 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000093 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= 9.00D-11 DEPred=-8.81D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 2.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00191 0.00226 0.00302 0.01006 0.01081 Eigenvalues --- 0.01237 0.01436 0.01527 0.01605 0.01811 Eigenvalues --- 0.01887 0.01905 0.01989 0.02054 0.02100 Eigenvalues --- 0.02110 0.02152 0.02161 0.02174 0.02194 Eigenvalues --- 0.02207 0.02212 0.02234 0.02266 0.02391 Eigenvalues --- 0.02471 0.02511 0.02550 0.02603 0.02732 Eigenvalues --- 0.02820 0.03492 0.04725 0.05209 0.05367 Eigenvalues --- 0.05631 0.06089 0.06518 0.06883 0.07295 Eigenvalues --- 0.07557 0.08373 0.09173 0.10061 0.12224 Eigenvalues --- 0.13123 0.15204 0.15815 0.15920 0.15966 Eigenvalues --- 0.16000 0.16006 0.16014 0.16044 0.16138 Eigenvalues --- 0.16662 0.17726 0.19043 0.20543 0.21305 Eigenvalues --- 0.22006 0.22560 0.22854 0.23017 0.23903 Eigenvalues --- 0.24020 0.24312 0.24555 0.24775 0.25009 Eigenvalues --- 0.25045 0.25517 0.25975 0.26494 0.27778 Eigenvalues --- 0.29136 0.30182 0.30551 0.31444 0.31917 Eigenvalues --- 0.32971 0.33279 0.34379 0.34752 0.34995 Eigenvalues --- 0.35100 0.35180 0.35249 0.35363 0.35421 Eigenvalues --- 0.35471 0.35479 0.35648 0.35721 0.35824 Eigenvalues --- 0.35998 0.36032 0.36485 0.40609 0.42099 Eigenvalues --- 0.42549 0.42773 0.43898 0.45825 0.46678 Eigenvalues --- 0.46797 0.47861 0.48414 0.48832 0.50118 Eigenvalues --- 0.50912 0.51491 0.51850 0.52802 0.53924 Eigenvalues --- 0.56034 0.56811 0.57463 0.58174 0.61040 Eigenvalues --- 0.64593 0.67333 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.36890034D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53700 0.46300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23939 -0.00000 0.00000 0.00000 0.00000 3.23939 R3 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59884 -0.00000 -0.00000 -0.00000 -0.00000 2.59884 R7 2.56062 0.00000 0.00000 -0.00000 0.00000 2.56062 R8 2.50039 -0.00000 -0.00000 -0.00000 -0.00000 2.50039 R9 2.55986 -0.00000 -0.00000 0.00000 -0.00000 2.55986 R10 2.49620 0.00000 -0.00000 0.00000 -0.00000 2.49620 R11 2.53260 0.00000 0.00000 0.00000 0.00000 2.53260 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45979 -0.00000 -0.00000 -0.00000 -0.00000 2.45979 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60225 R15 2.19199 0.00000 0.00000 0.00000 0.00000 2.19199 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05239 -0.00000 -0.00000 -0.00000 -0.00000 2.05239 R20 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 R21 2.98042 0.00000 0.00000 0.00000 0.00000 2.98042 R22 2.77269 -0.00000 -0.00000 -0.00000 -0.00000 2.77269 R23 2.79032 -0.00000 -0.00000 -0.00000 -0.00000 2.79032 R24 2.77300 -0.00000 -0.00000 -0.00000 -0.00000 2.77300 R25 2.99785 -0.00000 -0.00000 -0.00000 -0.00000 2.99785 R26 2.54545 -0.00000 0.00000 -0.00000 -0.00000 2.54545 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73307 0.00000 -0.00000 -0.00000 -0.00000 2.73307 R29 2.55777 -0.00000 0.00000 -0.00000 0.00000 2.55777 R30 2.05749 -0.00000 -0.00000 -0.00000 -0.00000 2.05749 R31 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R32 2.79173 0.00000 0.00000 0.00000 0.00000 2.79174 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58417 0.00000 -0.00000 0.00000 -0.00000 2.58417 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 -0.00000 2.78911 R37 2.64677 0.00000 -0.00000 0.00000 -0.00000 2.64677 R38 2.64572 0.00000 -0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04896 -0.00000 0.00000 -0.00000 0.00000 2.04896 R41 2.64526 -0.00000 -0.00000 -0.00000 -0.00000 2.64526 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64404 -0.00000 0.00000 -0.00000 0.00000 2.64404 R44 2.71217 -0.00000 -0.00000 -0.00000 -0.00000 2.71217 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55422 0.00000 -0.00000 0.00000 -0.00000 1.55422 A2 1.86623 0.00000 -0.00000 0.00000 0.00000 1.86623 A3 1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79370 -0.00000 0.00000 -0.00000 0.00000 1.79370 A5 1.91038 -0.00000 -0.00000 -0.00000 -0.00000 1.91038 A6 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27724 0.00000 -0.00000 0.00000 -0.00000 2.27724 A8 1.94936 -0.00000 -0.00000 -0.00000 -0.00000 1.94935 A9 2.00031 0.00000 0.00000 0.00000 0.00000 2.00031 A10 2.15897 -0.00000 0.00000 0.00000 0.00000 2.15897 A11 2.12390 -0.00000 -0.00000 -0.00000 -0.00000 2.12390 A12 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A13 2.21294 0.00000 0.00000 0.00000 0.00000 2.21294 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92421 -0.00000 0.00000 -0.00000 0.00000 1.92421 A16 1.89021 0.00000 -0.00000 0.00000 0.00000 1.89022 A17 1.90537 0.00000 0.00000 0.00000 0.00000 1.90537 A18 1.96262 0.00000 0.00000 0.00000 0.00000 1.96262 A19 1.87533 -0.00000 -0.00000 -0.00000 -0.00000 1.87533 A20 1.90549 -0.00000 -0.00000 0.00000 0.00000 1.90549 A21 1.97550 -0.00000 0.00000 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A40 2.11662 -0.00000 -0.00000 -0.00000 -0.00000 2.11662 A41 2.05834 0.00000 -0.00000 0.00000 -0.00000 2.05834 A42 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A43 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A44 2.19299 -0.00000 -0.00000 -0.00000 -0.00000 2.19299 A45 2.02679 0.00000 0.00000 0.00000 0.00000 2.02679 A46 2.12884 0.00000 -0.00000 -0.00000 -0.00000 2.12883 A47 1.92626 -0.00000 0.00000 0.00000 0.00000 1.92626 A48 1.94694 -0.00000 0.00000 -0.00000 0.00000 1.94694 A49 1.99236 0.00000 0.00000 -0.00000 0.00000 1.99236 A50 2.19515 -0.00000 -0.00000 -0.00000 -0.00000 2.19515 A51 2.09557 0.00000 0.00000 0.00000 0.00000 2.09557 A52 1.93174 -0.00000 -0.00000 -0.00000 -0.00000 1.93174 A53 2.10232 0.00000 0.00000 0.00000 0.00000 2.10232 A54 2.24906 -0.00000 -0.00000 -0.00000 -0.00000 2.24906 A55 1.99707 0.00000 0.00000 0.00000 0.00000 1.99707 A56 2.07827 0.00000 0.00000 0.00000 0.00000 2.07827 A57 2.20781 -0.00000 -0.00000 -0.00000 -0.00000 2.20781 A58 2.11817 -0.00000 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-0.00000 3.14159 A77 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D1 0.00653 -0.00000 -0.00000 -0.00000 -0.00000 0.00653 D2 3.13217 -0.00000 -0.00001 -0.00000 -0.00001 3.13216 D3 -0.00754 0.00000 0.00000 0.00000 0.00000 -0.00754 D4 3.12302 0.00000 -0.00000 0.00000 -0.00000 3.12301 D5 -0.84911 0.00000 -0.00000 0.00000 0.00000 -0.84911 D6 1.67943 0.00000 -0.00000 0.00000 -0.00000 1.67942 D7 2.90149 0.00000 -0.00000 0.00000 -0.00000 2.90148 D8 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13451 -0.00000 -0.00000 -0.00000 -0.00000 3.13451 D10 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D11 -3.13260 -0.00000 0.00000 -0.00000 0.00000 -3.13260 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D13 3.11783 0.00000 0.00000 0.00000 0.00001 3.11783 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13692 -0.00000 0.00000 -0.00000 0.00000 -3.13692 D16 -0.00416 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D17 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D18 -3.11958 -0.00000 -0.00000 -0.00000 -0.00001 -3.11959 D19 0.02010 0.00000 -0.00000 -0.00000 -0.00000 0.02010 D20 -0.84158 0.00000 0.00001 0.00000 0.00001 -0.84156 D21 -2.99560 0.00000 0.00001 0.00000 0.00001 -2.99559 D22 1.21468 0.00000 0.00001 0.00000 0.00001 1.21469 D23 2.27151 0.00000 0.00001 0.00000 0.00001 2.27152 D24 0.11748 0.00000 0.00001 0.00000 0.00001 0.11749 D25 -1.95543 -0.00000 0.00001 0.00000 0.00001 -1.95541 D26 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00355 D27 -3.13019 0.00000 0.00001 0.00000 0.00001 -3.13019 D28 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D29 -3.13480 -0.00000 0.00000 -0.00000 0.00000 -3.13480 D30 1.17751 -0.00000 -0.00000 -0.00000 -0.00000 1.17751 D31 -1.30804 -0.00000 -0.00000 -0.00000 -0.00000 -1.30804 D32 -2.61382 0.00000 0.00000 0.00000 0.00000 -2.61382 D33 -2.99438 0.00000 -0.00000 0.00000 -0.00000 -2.99438 D34 0.80326 -0.00000 -0.00000 0.00000 -0.00000 0.80326 D35 -0.50252 0.00000 0.00000 0.00000 0.00000 -0.50252 D36 -0.89717 0.00000 -0.00000 -0.00000 -0.00000 -0.89717 D37 2.90047 0.00000 -0.00000 0.00000 -0.00000 2.90046 D38 1.59468 0.00000 0.00000 0.00000 0.00000 1.59468 D39 -0.03274 0.00000 0.00000 0.00000 0.00000 -0.03274 D40 -2.58367 0.00000 0.00001 0.00000 0.00001 -2.58366 D41 2.44285 -0.00000 0.00000 -0.00000 0.00000 2.44285 D42 -0.10808 0.00000 0.00001 0.00000 0.00001 -0.10807 D43 0.08109 0.00000 -0.00000 -0.00000 -0.00000 0.08109 D44 2.67797 -0.00000 -0.00000 -0.00000 -0.00000 2.67796 D45 -2.39947 0.00000 -0.00001 -0.00000 -0.00001 -2.39947 D46 0.19741 0.00000 -0.00000 -0.00000 -0.00000 0.19740 D47 -2.87577 -0.00000 0.00000 0.00000 0.00001 -2.87576 D48 0.28218 -0.00000 0.00001 0.00000 0.00001 0.28219 D49 -0.25464 0.00000 0.00000 0.00000 0.00000 -0.25463 D50 2.90331 0.00000 0.00000 0.00000 0.00000 2.90331 D51 2.30891 0.00000 0.00001 0.00000 0.00001 2.30891 D52 -0.81633 0.00000 0.00001 0.00000 0.00001 -0.81632 D53 0.02166 -0.00000 -0.00001 -0.00000 -0.00001 0.02165 D54 3.06574 -0.00000 -0.00001 -0.00000 -0.00001 3.06573 D55 -2.54978 -0.00000 -0.00000 -0.00000 -0.00001 -2.54978 D56 0.49431 0.00000 -0.00000 -0.00000 -0.00000 0.49430 D57 1.17624 0.00000 -0.00001 -0.00000 -0.00001 1.17624 D58 -2.06286 0.00000 -0.00000 -0.00000 -0.00001 -2.06287 D59 -0.23587 0.00000 -0.00000 -0.00000 -0.00000 -0.23587 D60 -2.57319 0.00000 -0.00000 -0.00000 -0.00000 -2.57319 D61 2.28092 -0.00000 0.00000 0.00000 0.00000 2.28093 D62 -0.05640 -0.00000 0.00000 0.00000 0.00000 -0.05640 D63 3.12898 -0.00000 0.00000 -0.00000 -0.00000 3.12898 D64 -0.20703 -0.00000 -0.00000 -0.00000 -0.00000 -0.20703 D65 -0.02914 -0.00000 -0.00000 -0.00000 -0.00000 -0.02914 D66 2.91804 -0.00000 -0.00000 -0.00000 -0.00000 2.91803 D67 -2.84899 0.00000 -0.00000 0.00000 -0.00000 -2.84899 D68 0.46128 -0.00000 -0.00000 -0.00000 -0.00000 0.46128 D69 0.48346 0.00000 -0.00000 0.00000 -0.00000 0.48346 D70 -2.48946 0.00000 -0.00000 -0.00000 -0.00000 -2.48946 D71 -0.25036 0.00000 0.00000 0.00000 0.00000 -0.25036 D72 2.71138 0.00000 0.00000 0.00000 0.00000 2.71138 D73 2.79354 0.00000 0.00000 0.00000 0.00000 2.79354 D74 -0.24761 -0.00000 0.00000 -0.00000 0.00000 -0.24760 D75 -0.05210 0.00000 0.00004 0.00000 0.00004 -0.05206 D76 3.07267 0.00000 0.00003 -0.00000 0.00003 3.07271 D77 1.28430 0.00000 0.00004 0.00000 0.00004 1.28434 D78 -1.87411 0.00000 0.00003 -0.00000 0.00003 -1.87408 D79 -2.66986 0.00000 0.00004 0.00000 0.00004 -2.66982 D80 0.45492 0.00000 0.00003 -0.00000 0.00003 0.45495 D81 0.00738 -0.00000 -0.00000 -0.00000 -0.00000 0.00738 D82 3.13885 -0.00000 -0.00000 0.00000 -0.00000 3.13885 D83 -3.12200 0.00000 0.00000 -0.00000 0.00000 -3.12199 D84 0.00947 0.00000 0.00000 0.00000 0.00000 0.00948 D85 -2.95257 0.00000 0.00004 -0.00000 0.00004 -2.95253 D86 0.18962 0.00000 0.00004 -0.00000 0.00004 0.18966 D87 0.19957 0.00000 0.00004 -0.00000 0.00004 0.19961 D88 -2.94142 0.00000 0.00004 -0.00000 0.00004 -2.94139 D89 -3.13201 0.00000 0.00000 -0.00000 0.00000 -3.13201 D90 0.02180 0.00000 0.00000 -0.00000 0.00000 0.02180 D91 0.00898 -0.00000 0.00000 -0.00000 0.00000 0.00898 D92 -3.12039 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D94 -0.00639 0.00000 -0.00000 0.00000 -0.00000 -0.00639 D95 -0.00700 -0.00000 -0.00000 0.00000 -0.00000 -0.00700 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13981 -0.00000 -0.00000 0.00000 -0.00000 -3.13981 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00441 -0.00000 -0.00000 0.00000 -0.00000 -0.00441 D105 0.00337 -0.00000 0.00000 -0.00000 0.00000 0.00337 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.450246D-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) 1.7422 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7142 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3432 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3504 -DE/DX = 0.0 ! ! R5 R(4,5) 0.978 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3752 -DE/DX = 0.0 ! ! R7 R(6,11) 1.355 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3231 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3546 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3402 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4529 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3017 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3771 -DE/DX = 0.0 ! ! R15 R(10,31) 1.16 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0802 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5178 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0861 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5772 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4672 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4766 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4674 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5864 -DE/DX = 0.0 ! ! R26 R(16,17) 1.347 -DE/DX = 0.0 ! ! R27 R(16,34) 1.082 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4463 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3535 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3388 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4773 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0851 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3675 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4759 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4006 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4001 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0843 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3998 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3992 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4352 -DE/DX = 0.0 ! ! R45 R(29,30) 1.386 -DE/DX = 0.0 ! ! R46 R(29,40) 1.084 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0501 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.9272 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8021 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7712 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4565 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0513 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.476 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.6898 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6092 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7001 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.6907 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.359 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7923 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.8486 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2489 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.3013 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1697 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4498 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4486 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1767 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.1877 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.8339 -DE/DX = 0.0 ! ! A23 A(4,14,21) 115.0672 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.1268 -DE/DX = 0.0 ! ! A25 A(13,14,21) 121.0726 -DE/DX = 0.0 ! ! A26 A(14,15,16) 115.958 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.0709 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.9238 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9544 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9399 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.1996 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.3667 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4269 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7412 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9132 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.4183 -DE/DX = 0.0 ! ! A37 A(17,18,19) 117.0981 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.047 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.08 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.2735 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.9342 -DE/DX = 0.0 ! ! A42 A(3,20,19) 120.9409 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.8839 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.6491 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1263 -DE/DX = 0.0 ! ! A46 A(15,21,22) 121.9731 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.3664 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.5517 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1536 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7729 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.0672 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.6806 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4542 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8616 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.4237 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0759 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.4979 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.3621 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6291 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.0088 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7494 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4687 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7783 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.665 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2639 -DE/DX = 0.0 ! ! A66 A(28,27,39) 120.0702 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.1571 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8867 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9559 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.6544 -DE/DX = 0.0 ! ! A71 A(28,29,40) 120.0605 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.285 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7635 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.1756 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.0609 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 179.9899 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.3739 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.4596 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4321 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.9355 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.6505 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.2239 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 166.2428 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4545 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5943 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4004 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4847 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0438 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.6385 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3152 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7325 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2386 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.652 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.7391 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 1.1514 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.218 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.6348 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.5965 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.1485 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.7317 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -112.037 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.2037 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.3465 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1442 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.6106 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.4661 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.9453 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -149.761 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5652 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.0234 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -28.7923 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.4043 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 166.1844 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 91.3687 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.8759 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.033 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 139.9652 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -6.192 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.646 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.436 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.4797 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.3102 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.769 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.168 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -14.5894 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 166.3477 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.291 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.7719 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 1.2403 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.6535 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -146.0918 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.3214 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 67.3933 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -118.1935 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -13.5143 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.4329 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.6874 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.2312 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.2776 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.8619 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.6695 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.191 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -163.2351 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 26.4294 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.7 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -142.6355 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.3443 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 155.3508 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 160.058 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.1866 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -2.9829 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 176.0532 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 73.5873 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -107.3766 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -152.9694 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 26.0666 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.423 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.8429 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.8769 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.543 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.1676 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.8667 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.4368 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.529 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.4512 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.2493 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5148 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.7848 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.5654 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3659 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.4011 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.6676 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2764 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9207 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.0347 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.6095 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0814 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.8978 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.5636 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2528 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1932 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9094 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9905 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0931 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0514 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9821 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8458 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726158 5.241606 7.313049 2 9 0 -1.081862 8.017108 3.886722 3 9 0 3.941611 9.708367 4.064311 4 8 0 3.113930 5.632927 4.849601 5 1 0 3.282532 5.418420 3.910415 6 7 0 5.207478 7.486108 0.927595 7 7 0 4.350452 6.048682 2.434571 8 7 0 4.957732 7.084162 3.062251 9 7 0 2.066853 7.504852 8.473771 10 7 0 -0.539340 9.410653 15.374459 11 6 0 4.524320 6.338740 1.157663 12 6 0 5.457650 7.928377 2.149289 13 6 0 4.960706 7.154564 4.513482 14 6 0 3.562363 6.916868 5.053819 15 6 0 2.449974 8.030567 4.955184 16 6 0 1.092084 7.559582 4.616681 17 6 0 0.152572 8.435522 4.211172 18 6 0 0.395004 9.854148 4.354155 19 6 0 1.684671 10.264420 4.333283 20 6 0 2.693011 9.394714 4.472151 21 6 0 3.118902 7.538304 6.306800 22 6 0 2.337631 6.872057 7.368972 23 6 0 1.066076 5.465811 8.879107 24 6 0 1.345563 6.720398 9.345920 25 6 0 0.942359 7.281879 10.649970 26 6 0 0.409021 6.470542 11.659422 27 6 0 0.024195 7.012894 12.874883 28 6 0 0.175104 8.386292 13.099560 29 6 0 0.713455 9.206721 12.102191 30 6 0 1.092673 8.653089 10.889444 31 6 0 -0.219925 8.952785 14.357691 32 1 0 4.145376 5.699340 0.373769 33 1 0 5.983024 8.833462 2.414307 34 1 0 0.855996 6.507939 4.712296 35 1 0 -0.443650 10.491657 4.629250 36 1 0 3.764587 8.310688 6.711796 37 1 0 0.507845 4.673881 9.356427 38 1 0 0.300487 5.402609 11.506575 39 1 0 -0.386457 6.377479 13.651091 40 1 0 0.830986 10.269873 12.278400 41 1 0 1.509949 9.282242 10.112524 42 1 0 5.360148 8.120858 4.807234 43 1 0 5.603757 6.364809 4.909746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227629 0.000000 3 F 5.951007 5.303507 0.000000 4 O 2.854404 4.920989 4.232133 0.000000 5 H 3.745861 5.079535 4.343008 0.978013 0.000000 6 N 7.611267 6.970954 4.047202 4.816570 4.108280 7 N 5.598021 5.957641 4.026972 2.744851 1.927641 8 N 5.648661 6.166591 2.987152 2.949628 2.510055 9 N 2.566248 5.587292 5.273853 4.211304 5.162876 10 N 9.354131 11.584662 12.169100 11.763938 12.726701 11 C 6.849977 6.457086 4.488044 4.014695 3.157003 12 C 6.914274 6.766961 3.022259 4.248975 3.759333 13 C 4.686073 6.135915 2.786076 2.416389 2.488806 14 C 3.358909 4.913397 2.985870 1.375246 1.905525 15 C 3.723136 3.689940 2.415295 2.490114 2.933941 16 C 3.611850 2.338421 3.611398 2.802519 3.143477 17 C 4.722172 1.343193 3.999815 4.126956 4.357752 18 C 5.639376 2.402987 3.561416 5.045466 5.311347 19 C 5.840324 3.592149 2.339940 4.874432 5.120126 20 C 5.123848 4.060812 1.350449 3.804036 4.058817 21 C 2.868291 4.871597 3.227193 2.398732 3.203645 22 C 1.742239 5.012997 4.640926 2.912957 3.868788 23 C 1.714210 6.003887 7.032087 4.523114 5.440847 24 C 2.542488 6.113648 6.600214 4.952435 5.915379 25 C 3.988997 7.097855 7.632448 6.409294 7.373634 26 C 4.704901 8.064085 8.980446 7.375079 8.331334 27 C 6.080143 9.111468 10.011888 8.709531 9.670615 28 C 6.765983 9.305516 9.877761 9.180389 10.144198 29 C 6.299490 8.493072 8.676413 8.434118 9.383846 30 C 4.982984 7.360108 7.470776 7.048870 7.997838 31 C 8.196772 10.547967 11.128475 10.608479 11.571712 32 H 7.363134 6.710955 5.452881 4.593622 3.651203 33 H 7.417547 7.262717 2.766828 4.940220 4.603640 34 H 3.020711 2.591228 4.492621 2.425441 2.778154 35 H 6.282824 2.661213 4.490347 6.025960 6.335526 36 H 3.733089 5.617410 2.999003 3.325887 4.055283 37 H 2.445812 6.604696 8.071140 5.293670 6.157295 38 H 4.432169 8.173656 9.337271 7.230755 8.160545 39 H 6.776735 9.925466 11.033283 9.501227 10.452849 40 H 7.123167 8.896864 8.801280 9.049870 9.978469 41 H 4.920421 6.861389 6.532644 6.602168 7.519130 42 H 5.270207 6.508272 2.254854 3.352177 3.524762 43 H 4.698215 6.962340 3.828429 2.595863 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186478 1.354619 0.000000 9 N 8.173655 6.618700 6.149692 0.000000 10 N 15.666578 14.235646 13.682866 7.618649 0.000000 11 C 1.355024 1.320930 2.090683 7.805408 15.401123 12 C 1.323149 2.200120 1.340192 7.188598 14.596785 13 C 3.609626 2.432542 1.452941 4.917416 12.381489 14 C 4.478410 2.869720 2.437496 3.778670 11.382378 15 C 4.911388 3.727355 3.281422 3.578213 10.927119 16 C 5.527316 4.202545 4.193509 3.978732 11.037110 17 C 6.102076 5.145435 5.122085 4.764490 11.227137 18 C 6.364655 5.814804 5.491842 5.028469 11.068730 19 C 5.632752 5.337035 4.737351 4.990482 11.295252 20 C 4.746493 4.253796 3.529226 4.469521 11.371397 21 C 5.770677 4.327799 3.756945 2.409085 9.955444 22 C 7.078447 5.392376 5.045569 1.301664 8.877457 23 C 9.190177 7.256646 7.183305 2.307280 7.767158 24 C 9.293487 7.566196 7.257038 1.377052 6.865392 25 C 10.618734 8.979346 8.586955 2.459684 5.389611 26 C 11.799519 10.040454 9.745699 3.737188 4.831681 27 C 13.031809 11.342237 10.983289 4.876912 3.509230 28 C 13.201963 11.689309 11.194492 5.074798 2.595171 29 C 12.166689 10.801103 10.209782 4.230068 3.509818 30 C 10.841213 9.427669 8.869339 2.846569 4.832466 31 C 14.559372 13.095150 12.565304 6.476603 1.159951 32 H 2.151121 2.100238 3.131387 8.555125 16.147480 33 H 2.151080 3.228111 2.128639 7.336123 14.520328 34 H 5.849459 4.196447 4.458578 4.075377 11.137972 35 H 7.393972 6.894930 6.575822 5.477588 10.799873 36 H 6.018209 4.873865 4.030774 2.576087 9.735268 37 H 10.051885 8.035410 8.076361 3.350222 7.729832 38 H 11.846280 9.955947 9.788982 4.091134 5.632961 39 H 13.943046 12.180179 11.882058 5.839037 3.491921 40 H 12.479735 11.274132 10.588493 4.862911 3.493084 41 H 10.062839 8.802007 8.150160 2.480881 5.648366 42 H 3.934185 3.308010 2.069213 4.966764 12.171022 43 H 4.155944 2.792347 2.085199 5.148948 12.510997 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054581 3.612694 1.517836 0.000000 15 C 4.646112 4.114560 2.695600 1.577170 0.000000 16 C 5.023495 5.028141 3.891135 2.589681 1.476576 17 C 5.729972 5.714228 4.985017 3.826622 2.448590 18 C 6.294990 5.848111 5.306484 4.375992 2.812398 19 C 5.793024 4.945937 4.520629 3.905253 2.441832 20 C 4.866056 3.897314 3.187856 2.689579 1.467408 21 C 5.470627 4.786104 2.599132 1.467242 1.586396 22 C 6.606542 6.172149 3.887693 2.619525 2.679765 23 C 8.505419 8.404796 6.089229 4.792686 4.887773 24 C 8.791912 8.376155 6.050638 4.834763 4.713262 25 C 10.189398 9.647144 7.336198 6.189875 5.938352 26 C 11.280070 10.865383 8.500010 7.333264 7.179552 27 C 12.569760 12.058147 9.710934 8.584690 8.345160 28 C 12.873113 12.166487 9.906557 8.852495 8.463594 29 C 11.938621 11.099630 8.935266 7.939725 7.448392 30 C 10.575442 9.796354 7.606586 6.570263 6.119252 31 C 14.268210 13.502938 11.268584 10.247570 9.817636 32 H 1.080240 3.137377 4.463145 4.870847 5.412797 33 H 3.151287 1.079551 2.875825 4.062013 4.425284 34 H 5.110836 5.455443 4.160083 2.758311 2.217691 35 H 7.347065 6.895357 6.352689 5.385863 3.812644 36 H 5.942572 4.881505 2.756793 2.175434 2.211868 37 H 9.280278 9.329263 7.031065 5.733543 5.866017 38 H 11.216821 10.978826 8.584308 7.387210 7.378834 39 H 13.423970 12.994242 10.615645 9.476139 9.294990 40 H 12.359826 11.379257 9.330256 8.420073 7.827202 41 H 9.896472 8.990573 6.912598 5.949613 5.389665 42 H 4.146555 2.666688 1.086079 2.177711 2.915331 43 H 3.904355 3.175880 1.092818 2.119627 3.566955 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412442 1.446277 0.000000 19 C 2.783456 2.388955 1.353514 0.000000 20 C 2.439584 2.728001 2.346452 1.338813 0.000000 21 C 2.639119 3.741092 4.073766 3.658346 2.644538 22 C 3.098255 4.146156 4.664309 4.598901 3.857677 23 C 4.748982 5.607432 6.339008 6.638812 6.124089 24 C 4.809801 5.543511 5.970064 6.148302 5.720246 25 C 6.041532 6.588837 6.823008 7.024750 6.759756 26 C 7.159105 7.707356 8.050832 8.348239 8.088526 27 C 8.344889 8.780675 8.989607 9.289163 9.132446 28 C 8.572254 8.888553 8.870459 9.091412 9.043725 29 C 7.673935 7.948429 7.781557 7.900501 7.884890 30 C 6.367364 6.747625 6.681264 6.777175 6.655279 31 C 9.927218 10.166522 10.062868 10.287693 10.315251 32 H 5.548459 6.176959 6.868129 6.524781 5.706302 33 H 5.513122 6.114020 6.002564 4.919954 3.920958 34 H 1.082049 2.112227 3.396747 3.865424 3.430126 35 H 3.309940 2.181276 1.088777 2.160783 3.326651 36 H 3.477922 4.394923 4.392587 3.714895 2.709133 37 H 5.579767 6.383558 7.202126 7.607301 7.135641 38 H 7.262906 7.902111 8.425096 8.775494 8.434702 39 H 9.230603 9.676682 9.956451 10.306281 10.140995 40 H 8.131162 8.300919 7.947110 7.990850 8.072829 41 H 5.774639 6.114357 5.893130 5.864710 5.764208 42 H 4.309027 5.251014 5.278468 4.281193 2.974661 43 H 4.676384 5.872927 6.294067 5.558643 4.224247 21 22 23 24 25 21 C 0.000000 22 C 1.477322 0.000000 23 C 3.889227 2.423817 0.000000 24 C 3.612473 2.217098 1.367485 0.000000 25 C 4.864794 3.588827 2.539560 1.475933 0.000000 26 C 6.093778 4.721091 3.028425 2.508351 1.400610 27 C 7.279629 5.973850 4.409673 3.779570 2.421904 28 C 7.451619 6.309442 5.209152 4.270244 2.794441 29 C 6.492792 5.521952 4.950456 3.765420 2.422057 30 C 5.133126 4.137115 3.768409 2.486306 1.400057 31 C 8.829801 7.727400 6.620247 5.705449 4.229661 32 H 6.295736 7.319568 9.048613 9.454153 10.879524 33 H 5.003211 6.456369 8.792672 8.603392 9.779665 34 H 2.953783 3.063617 4.300288 4.664256 5.988523 35 H 4.922220 5.323825 6.752755 6.298465 6.962238 36 H 1.085130 2.130197 4.480237 3.913989 4.953043 37 H 4.931812 3.482826 1.080097 2.211360 2.943417 38 H 6.288269 4.840350 2.737464 2.738098 2.162736 39 H 8.220321 6.865150 5.070782 4.653169 3.404471 40 H 6.953850 6.157727 5.889777 4.632817 3.404746 41 H 4.484818 3.744479 4.035281 2.679132 2.147664 42 H 2.758849 4.154229 6.486022 6.219153 7.372809 43 H 3.082751 4.119791 6.095456 6.159409 7.451163 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408072 1.399812 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788163 2.407846 1.386026 0.000000 31 C 3.719914 2.453872 1.435220 2.454173 3.720412 32 H 11.913062 13.228281 13.598842 12.713602 11.341210 33 H 11.051020 12.175622 12.169902 11.034617 9.786522 34 H 6.961590 8.220383 8.621949 7.868563 6.543305 35 H 8.143693 8.961649 8.749947 7.670385 6.703033 36 H 6.254994 7.325193 7.327594 6.258485 4.970826 37 H 2.922591 4.252579 5.282400 5.303595 4.304214 38 H 1.084262 2.131108 3.384625 3.872540 3.402063 39 H 2.146671 1.083921 2.157514 3.407859 3.872069 40 H 3.872480 3.408023 2.156934 1.084046 2.147479 41 H 3.392726 3.871439 3.392185 2.144500 1.083309 42 H 8.613343 9.735859 9.783548 8.717066 7.449020 43 H 8.517898 9.746536 10.031437 9.150015 7.832171 31 32 33 34 35 31 C 0.000000 32 H 15.006360 0.000000 33 H 13.458649 4.166948 0.000000 34 H 10.008422 5.504241 6.080725 0.000000 35 H 9.851942 7.882549 6.996979 4.191180 0.000000 36 H 8.645712 6.865473 4.864480 3.963306 5.177150 37 H 6.622032 9.745325 9.771015 5.005290 7.556327 38 H 4.582951 11.781791 11.257500 6.905981 8.587768 39 H 2.675671 14.045806 13.147907 9.025673 9.915814 40 H 2.676301 13.175552 11.220833 8.449775 7.757795 41 H 4.595917 10.706353 8.914726 6.106297 5.945210 42 H 11.092365 5.195674 2.573301 4.785175 6.271877 43 H 11.396340 4.810905 3.530623 4.754020 7.326711 36 37 38 39 40 36 H 0.000000 37 H 5.552189 0.000000 38 H 6.591420 2.279732 0.000000 39 H 8.313981 4.705971 2.453816 0.000000 40 H 6.590258 6.321192 4.956551 4.303159 0.000000 41 H 4.194313 4.776284 4.296246 4.955347 2.475363 42 H 2.491828 7.491439 8.824410 10.690026 8.997216 43 H 3.227441 6.971409 8.518724 10.596884 9.608638 41 42 43 41 H 0.000000 42 H 6.657248 0.000000 43 H 7.234610 1.775827 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258389 0.0643658 0.0619601 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09412 -24.85562 -24.84470 -19.30580 -14.56138 Alpha occ. eigenvalues -- -14.49919 -14.46909 -14.46476 -14.45872 -10.41606 Alpha occ. eigenvalues -- -10.41034 -10.39760 -10.39046 -10.38107 -10.37068 Alpha occ. eigenvalues -- -10.36295 -10.36279 -10.36096 -10.35525 -10.35329 Alpha occ. eigenvalues -- -10.35322 -10.34307 -10.33966 -10.33856 -10.33078 Alpha occ. eigenvalues -- -10.33002 -10.32837 -10.32267 -10.31884 -10.28782 Alpha occ. eigenvalues -- -8.11280 -6.06198 -6.05815 -6.05514 -1.34187 Alpha occ. eigenvalues -- -1.33357 -1.20700 -1.17606 -1.08845 -1.02531 Alpha occ. eigenvalues -- -1.01953 -1.01054 -0.98457 -0.96350 -0.95071 Alpha occ. eigenvalues -- -0.91499 -0.90939 -0.86920 -0.86482 -0.85835 Alpha occ. eigenvalues -- -0.85158 -0.82034 -0.76119 -0.74599 -0.73979 Alpha occ. eigenvalues -- -0.72354 -0.72122 -0.71728 -0.70567 -0.67767 Alpha occ. eigenvalues -- -0.66425 -0.65580 -0.65317 -0.64362 -0.63053 Alpha occ. eigenvalues -- -0.62829 -0.61169 -0.60418 -0.58651 -0.58256 Alpha occ. eigenvalues -- -0.57463 -0.56684 -0.56076 -0.55637 -0.55279 Alpha occ. eigenvalues -- -0.54210 -0.53514 -0.53232 -0.52611 -0.52521 Alpha occ. eigenvalues -- -0.52273 -0.51046 -0.50531 -0.49851 -0.49581 Alpha occ. eigenvalues -- -0.49055 -0.47698 -0.46868 -0.46707 -0.46365 Alpha occ. eigenvalues -- -0.45624 -0.45312 -0.44439 -0.44262 -0.42339 Alpha occ. eigenvalues -- -0.41672 -0.41134 -0.38710 -0.38183 -0.38056 Alpha occ. eigenvalues -- -0.37555 -0.36866 -0.36300 -0.35410 -0.35002 Alpha occ. eigenvalues -- -0.32868 -0.30867 -0.29000 Alpha virt. eigenvalues -- -0.03677 -0.00182 0.03408 0.05229 0.06534 Alpha virt. eigenvalues -- 0.08142 0.09673 0.10471 0.10821 0.11534 Alpha virt. eigenvalues -- 0.13520 0.15220 0.16623 0.17484 0.18084 Alpha virt. eigenvalues -- 0.18482 0.19549 0.20367 0.20903 0.21502 Alpha virt. eigenvalues -- 0.21961 0.22758 0.23177 0.24105 0.24212 Alpha virt. eigenvalues -- 0.24510 0.25259 0.25926 0.26241 0.27214 Alpha virt. eigenvalues -- 0.27525 0.27969 0.28332 0.29025 0.31086 Alpha virt. eigenvalues -- 0.31223 0.32175 0.32425 0.32791 0.33300 Alpha virt. eigenvalues -- 0.34917 0.35478 0.37210 0.37678 0.38187 Alpha virt. eigenvalues -- 0.40080 0.40519 0.40822 0.42416 0.43270 Alpha virt. eigenvalues -- 0.43477 0.44771 0.45940 0.47206 0.47698 Alpha virt. eigenvalues -- 0.48309 0.49996 0.51196 0.52951 0.54146 Alpha virt. eigenvalues -- 0.55050 0.56106 0.57379 0.57683 0.57803 Alpha virt. eigenvalues -- 0.58746 0.59297 0.59670 0.60395 0.61065 Alpha virt. eigenvalues -- 0.61772 0.61970 0.62165 0.62847 0.62968 Alpha virt. eigenvalues -- 0.63518 0.63783 0.64112 0.65058 0.65523 Alpha virt. eigenvalues -- 0.66133 0.66359 0.66809 0.67284 0.67518 Alpha virt. eigenvalues -- 0.68121 0.68421 0.68553 0.69938 0.70496 Alpha virt. eigenvalues -- 0.71095 0.71248 0.72588 0.72981 0.73070 Alpha virt. eigenvalues -- 0.73463 0.73828 0.74428 0.74769 0.75771 Alpha virt. eigenvalues -- 0.76016 0.76970 0.77622 0.78629 0.79270 Alpha virt. eigenvalues -- 0.80152 0.80377 0.81988 0.82339 0.83861 Alpha virt. eigenvalues -- 0.84225 0.84680 0.85761 0.86318 0.86657 Alpha virt. eigenvalues -- 0.86803 0.87593 0.87772 0.87999 0.89492 Alpha virt. eigenvalues -- 0.90293 0.90925 0.91095 0.91345 0.92130 Alpha virt. eigenvalues -- 0.92508 0.92849 0.93282 0.94048 0.94259 Alpha virt. eigenvalues -- 0.94705 0.95066 0.95815 0.96489 0.97247 Alpha virt. eigenvalues -- 0.97662 0.98730 0.99600 1.00041 1.00844 Alpha virt. eigenvalues -- 1.01135 1.02162 1.02943 1.04029 1.05040 Alpha virt. eigenvalues -- 1.06387 1.07030 1.07854 1.08262 1.08978 Alpha virt. eigenvalues -- 1.10016 1.11133 1.11522 1.12074 1.13066 Alpha virt. eigenvalues -- 1.15761 1.18181 1.18905 1.19089 1.19418 Alpha virt. eigenvalues -- 1.21610 1.22817 1.23285 1.25085 1.26237 Alpha virt. eigenvalues -- 1.27594 1.27868 1.28534 1.29242 1.30363 Alpha virt. eigenvalues -- 1.31199 1.31694 1.33416 1.33538 1.35582 Alpha virt. eigenvalues -- 1.36888 1.37746 1.39100 1.39641 1.40160 Alpha virt. eigenvalues -- 1.41634 1.42477 1.42648 1.43308 1.44318 Alpha virt. eigenvalues -- 1.44984 1.45326 1.45938 1.46032 1.47707 Alpha virt. eigenvalues -- 1.48276 1.49328 1.49668 1.50449 1.50918 Alpha virt. eigenvalues -- 1.51375 1.53290 1.53565 1.55171 1.56473 Alpha virt. eigenvalues -- 1.57171 1.57661 1.59388 1.59637 1.59939 Alpha virt. eigenvalues -- 1.60106 1.60901 1.61236 1.62279 1.64555 Alpha virt. eigenvalues -- 1.66313 1.69323 1.71046 1.73142 1.73533 Alpha virt. eigenvalues -- 1.73941 1.75038 1.76675 1.79514 1.80261 Alpha virt. eigenvalues -- 1.80690 1.81840 1.83304 1.83573 1.85185 Alpha virt. eigenvalues -- 1.85715 1.86890 1.88011 1.88498 1.88866 Alpha virt. eigenvalues -- 1.89241 1.90207 1.91119 1.91349 1.93446 Alpha virt. eigenvalues -- 1.94717 1.95278 1.95930 1.96467 1.97919 Alpha virt. eigenvalues -- 1.98230 1.99783 1.99843 2.00744 2.01077 Alpha virt. eigenvalues -- 2.01840 2.02313 2.02671 2.03833 2.04809 Alpha virt. eigenvalues -- 2.05068 2.05462 2.06083 2.06926 2.07997 Alpha virt. eigenvalues -- 2.08474 2.09032 2.09790 2.10544 2.11666 Alpha virt. eigenvalues -- 2.12547 2.14351 2.14781 2.15393 2.16671 Alpha virt. eigenvalues -- 2.18084 2.18854 2.19478 2.20196 2.20584 Alpha virt. eigenvalues -- 2.22108 2.23293 2.24063 2.25945 2.26405 Alpha virt. eigenvalues -- 2.28037 2.28222 2.29596 2.30891 2.32315 Alpha virt. eigenvalues -- 2.33725 2.34725 2.35640 2.36226 2.36551 Alpha virt. eigenvalues -- 2.37039 2.38233 2.38638 2.38991 2.40802 Alpha virt. eigenvalues -- 2.41899 2.44042 2.44260 2.45439 2.46598 Alpha virt. eigenvalues -- 2.47199 2.47836 2.48639 2.49200 2.49763 Alpha virt. eigenvalues -- 2.50787 2.52429 2.53286 2.53752 2.55353 Alpha virt. eigenvalues -- 2.55830 2.56560 2.57144 2.57818 2.58060 Alpha virt. eigenvalues -- 2.58878 2.61256 2.61682 2.62086 2.64530 Alpha virt. eigenvalues -- 2.65205 2.65990 2.66312 2.67450 2.67564 Alpha virt. eigenvalues -- 2.68229 2.69089 2.70202 2.70647 2.70784 Alpha virt. eigenvalues -- 2.72058 2.72856 2.73153 2.74943 2.75566 Alpha virt. eigenvalues -- 2.75874 2.77156 2.78234 2.78665 2.81657 Alpha virt. eigenvalues -- 2.82164 2.83782 2.84913 2.85668 2.87199 Alpha virt. eigenvalues -- 2.88580 2.91031 2.91678 2.91794 2.93541 Alpha virt. eigenvalues -- 2.94411 2.95422 2.97913 2.98473 3.01104 Alpha virt. eigenvalues -- 3.03234 3.05102 3.05780 3.10509 3.12621 Alpha virt. eigenvalues -- 3.13471 3.13804 3.14249 3.17402 3.18338 Alpha virt. eigenvalues -- 3.20532 3.24259 3.26408 3.27393 3.27990 Alpha virt. eigenvalues -- 3.34201 3.34821 3.35237 3.38921 3.45167 Alpha virt. eigenvalues -- 3.48243 3.49421 3.51453 3.54176 3.56153 Alpha virt. eigenvalues -- 3.58493 3.60686 3.61600 3.65362 3.68931 Alpha virt. eigenvalues -- 3.85989 3.92746 4.04778 4.10084 4.13267 Alpha virt. eigenvalues -- 4.14392 4.16086 4.20037 4.21473 4.23727 Alpha virt. eigenvalues -- 4.24084 4.25443 4.27439 4.30817 4.35999 Alpha virt. eigenvalues -- 4.39052 4.44570 4.46033 4.48451 4.50963 Alpha virt. eigenvalues -- 4.51324 4.52574 4.54944 4.63413 4.72347 Alpha virt. eigenvalues -- 4.78037 4.80113 4.86618 4.99674 5.20447 Alpha virt. eigenvalues -- 5.52798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.294790 -0.000007 0.000000 0.010812 -0.000205 0.000000 2 F -0.000007 9.097937 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.108534 0.000012 0.000007 -0.000070 4 O 0.010812 -0.000000 0.000012 8.163414 0.290381 -0.000017 5 H -0.000205 0.000000 0.000007 0.290381 0.319703 0.000281 6 N 0.000000 0.000000 -0.000070 -0.000017 0.000281 6.740504 7 N 0.000018 -0.000000 -0.000026 -0.022215 0.058106 -0.065802 8 N -0.000007 0.000000 -0.003793 -0.003449 -0.006351 -0.076377 9 N -0.084527 0.000000 -0.000000 0.000077 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000010 0.000370 -0.000459 0.463941 12 C 0.000000 -0.000000 0.005107 -0.000255 0.000951 0.513336 13 C 0.000403 0.000000 0.001973 -0.044451 -0.006846 0.004677 14 C -0.000248 -0.000013 -0.003694 0.256208 -0.026227 -0.000288 15 C -0.001382 0.003048 -0.059740 -0.051073 -0.003244 -0.000066 16 C 0.001421 -0.041097 0.001484 0.000715 0.000670 -0.000000 17 C 0.000492 0.278154 0.000097 0.001013 -0.000013 0.000000 18 C -0.000000 -0.039520 0.002183 -0.000023 -0.000001 -0.000000 19 C -0.000024 0.003769 -0.039774 -0.000020 -0.000003 0.000001 20 C -0.000185 0.000028 0.261371 0.001163 0.000080 -0.000011 21 C -0.067976 -0.000000 0.002489 -0.041128 0.006091 0.000003 22 C 0.318276 0.000001 0.000020 -0.002958 0.000025 -0.000000 23 C 0.291077 0.000000 0.000000 0.000363 -0.000002 0.000000 24 C -0.072141 -0.000000 0.000000 0.000006 -0.000000 0.000000 25 C 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-0.003693 0.000000 41 H -0.000008 -0.000116 0.000013 -0.003693 0.517134 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485993 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018016 43 1 S 0.000054 2 F -0.000000 3 F 0.000285 4 O 0.000065 5 H 0.000119 6 N -0.000134 7 N 0.000246 8 N -0.040506 9 N -0.000002 10 N 0.000000 11 C 0.000107 12 C 0.000903 13 C 0.389093 14 C -0.041193 15 C 0.004942 16 C -0.000070 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000082 21 C -0.003602 22 C -0.000048 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 -0.000006 34 H -0.000007 35 H -0.000000 36 H 0.000489 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018016 43 H 0.501665 Mulliken charges: 1 1 S 0.327167 2 F -0.301680 3 F -0.288150 4 O -0.569703 5 H 0.366913 6 N -0.516390 7 N -0.334757 8 N -0.262827 9 N -0.490985 10 N -0.518028 11 C 0.210325 12 C 0.272247 13 C -0.112286 14 C 0.318656 15 C -0.144947 16 C -0.143119 17 C 0.336894 18 C -0.178834 19 C -0.174668 20 C 0.350206 21 C -0.162935 22 C 0.092591 23 C -0.389356 24 C 0.254756 25 C 0.069961 26 C -0.160076 27 C -0.121156 28 C 0.043397 29 C -0.116317 30 C -0.150173 31 C 0.267611 32 H 0.181536 33 H 0.205900 34 H 0.178014 35 H 0.172174 36 H 0.214382 37 H 0.204929 38 H 0.158081 39 H 0.175413 40 H 0.174340 41 H 0.163264 42 H 0.192093 43 H 0.205535 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.327167 2 F -0.301680 3 F -0.288150 4 O -0.202790 6 N -0.516390 7 N -0.334757 8 N -0.262827 9 N -0.490985 10 N -0.518028 11 C 0.391861 12 C 0.478147 13 C 0.285342 14 C 0.318656 15 C -0.144947 16 C 0.034894 17 C 0.336894 18 C -0.006660 19 C -0.174668 20 C 0.350206 21 C 0.051447 22 C 0.092591 23 C -0.184427 24 C 0.254756 25 C 0.069961 26 C -0.001995 27 C 0.054257 28 C 0.043397 29 C 0.058023 30 C 0.013092 31 C 0.267611 Electronic spatial extent (au): = 100027.0862 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8430 Y= -5.9542 Z= -2.6777 Tot= 7.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -153.6455 YY= -264.3710 ZZ= -292.7801 XY= 27.7189 XZ= 37.4107 YZ= -76.3730 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 83.2867 YY= -27.4388 ZZ= -55.8479 XY= 27.7189 XZ= 37.4107 YZ= -76.3730 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -922.3699 YYY= -5031.3971 ZZZ= -6226.2911 XYY= -173.0947 XXY= -1154.3286 XXZ= -1061.7692 XZZ= -65.3794 YZZ= -2981.3509 YYZ= -2202.1736 XYZ= 325.8464 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7171.6907 YYYY= -74080.6496 ZZZZ= -115700.6092 XXXY= -6552.4888 XXXZ= -3680.6519 YYYX= -6775.7703 YYYZ= -38712.2883 ZZZX= -1432.2705 ZZZY= -58735.3956 XXYY= -10414.4717 XXZZ= -12125.3842 YYZZ= -39905.3655 XXYZ= -8070.3490 YYXZ= 1162.1784 ZZXY= 285.8260 N-N= 2.863816692630D+03 E-N=-9.833517058285D+03 KE= 1.741405310289D+03 THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Mar 31 03:41:48 2023. Job cpu time: 1 days 19 hours 2 minutes 29.7 seconds. Elapsed time: 0 days 10 hours 46 minutes 23.6 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1